Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_chloroform.com Output=Isavuconazole_GALJUC_2113413_APF_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-115554.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= 115556. 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=chloroform) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=7,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=7,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.95965 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00853 SCF Done: E(RAPF) = -1794.20494646 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02027 -24.77409 -24.76123 -19.19660 -14.46336 Alpha occ. eigenvalues -- -14.39727 -14.39454 -14.37797 -14.36332 -10.31001 Alpha occ. eigenvalues -- -10.30518 -10.30274 -10.30228 -10.27699 -10.27356 Alpha occ. eigenvalues -- -10.26687 -10.26366 -10.26301 -10.26292 -10.25543 Alpha occ. eigenvalues -- -10.25437 -10.24910 -10.24727 -10.24505 -10.24422 Alpha occ. eigenvalues -- -10.23863 -10.23750 -10.23539 -10.23483 -10.23080 Alpha occ. eigenvalues -- -10.21046 -8.03674 -5.98320 -5.97951 -5.97682 Alpha occ. eigenvalues -- -1.25795 -1.25055 -1.10655 -1.06412 -1.01089 Alpha occ. eigenvalues -- -0.93339 -0.92853 -0.90271 -0.90059 -0.86553 Alpha occ. eigenvalues -- -0.84838 -0.83746 -0.82197 -0.79820 -0.78756 Alpha occ. eigenvalues -- -0.77687 -0.76003 -0.75259 -0.69355 -0.68042 Alpha occ. eigenvalues -- -0.66440 -0.65107 -0.64618 -0.64123 -0.62318 Alpha occ. eigenvalues -- -0.61134 -0.60941 -0.57949 -0.57740 -0.56047 Alpha occ. eigenvalues -- -0.55361 -0.55200 -0.53873 -0.53075 -0.51577 Alpha occ. eigenvalues -- -0.50621 -0.49564 -0.49351 -0.48601 -0.47931 Alpha occ. eigenvalues -- -0.47593 -0.47372 -0.46270 -0.45784 -0.45539 Alpha occ. eigenvalues -- -0.44985 -0.44765 -0.44433 -0.43905 -0.43726 Alpha occ. eigenvalues -- -0.42772 -0.42223 -0.41736 -0.41144 -0.39682 Alpha occ. eigenvalues -- -0.39570 -0.39221 -0.39011 -0.38210 -0.37853 Alpha occ. eigenvalues -- -0.37425 -0.37022 -0.36563 -0.35823 -0.35330 Alpha occ. eigenvalues -- -0.34657 -0.34202 -0.31645 -0.31307 -0.30158 Alpha occ. eigenvalues -- -0.29858 -0.29668 -0.29075 -0.28465 -0.27781 Alpha occ. eigenvalues -- -0.26945 -0.25446 -0.24538 Alpha virt. eigenvalues -- -0.06905 -0.03872 -0.02473 -0.01965 -0.00460 Alpha virt. eigenvalues -- 0.00714 0.01024 0.03001 0.03215 0.05576 Alpha virt. eigenvalues -- 0.07861 0.08645 0.09899 0.10163 0.10617 Alpha virt. eigenvalues -- 0.11868 0.12515 0.13287 0.13538 0.14142 Alpha virt. eigenvalues -- 0.15004 0.15094 0.15520 0.15989 0.16847 Alpha virt. eigenvalues -- 0.17059 0.17202 0.17633 0.17990 0.18114 Alpha virt. eigenvalues -- 0.18489 0.19427 0.19641 0.20460 0.21279 Alpha virt. eigenvalues -- 0.22263 0.22712 0.23034 0.23577 0.24598 Alpha virt. eigenvalues -- 0.25068 0.25683 0.26377 0.26772 0.27798 Alpha virt. eigenvalues -- 0.28571 0.29892 0.30130 0.31040 0.31724 Alpha virt. eigenvalues -- 0.32554 0.33147 0.33873 0.34750 0.36341 Alpha virt. eigenvalues -- 0.36937 0.38607 0.38949 0.39871 0.40395 Alpha virt. eigenvalues -- 0.43347 0.43446 0.44436 0.46947 0.47741 Alpha virt. eigenvalues -- 0.48736 0.49360 0.50099 0.50602 0.51321 Alpha virt. eigenvalues -- 0.51773 0.52806 0.53190 0.53437 0.53892 Alpha virt. eigenvalues -- 0.54014 0.54807 0.55126 0.55724 0.56241 Alpha virt. eigenvalues -- 0.56645 0.57256 0.57617 0.58128 0.58433 Alpha virt. eigenvalues -- 0.58580 0.58870 0.59161 0.59863 0.59974 Alpha virt. eigenvalues -- 0.60103 0.60878 0.61124 0.61957 0.62407 Alpha virt. eigenvalues -- 0.63567 0.63771 0.65094 0.65407 0.65781 Alpha virt. eigenvalues -- 0.66114 0.66204 0.66800 0.67858 0.68529 Alpha virt. eigenvalues -- 0.69974 0.70349 0.70893 0.71824 0.72610 Alpha virt. eigenvalues -- 0.72784 0.73820 0.74343 0.75125 0.76713 Alpha virt. eigenvalues -- 0.76875 0.77577 0.78263 0.78461 0.78838 Alpha virt. eigenvalues -- 0.79459 0.79727 0.79968 0.80605 0.81593 Alpha virt. eigenvalues -- 0.81997 0.82307 0.82600 0.82963 0.83964 Alpha virt. eigenvalues -- 0.84201 0.84492 0.84986 0.85466 0.86250 Alpha virt. eigenvalues -- 0.86893 0.87319 0.87998 0.88188 0.88497 Alpha virt. eigenvalues -- 0.89070 0.89403 0.90154 0.90820 0.91804 Alpha virt. eigenvalues -- 0.92442 0.92534 0.93728 0.94158 0.94540 Alpha virt. eigenvalues -- 0.95438 0.96325 0.96499 0.97814 0.98532 Alpha virt. eigenvalues -- 0.99899 1.00533 1.01681 1.01974 1.02171 Alpha virt. eigenvalues -- 1.03332 1.04942 1.06966 1.08396 1.09812 Alpha virt. eigenvalues -- 1.10567 1.10878 1.11352 1.11901 1.13010 Alpha virt. eigenvalues -- 1.13713 1.14809 1.16464 1.17141 1.17826 Alpha virt. eigenvalues -- 1.18677 1.19807 1.20332 1.20817 1.21932 Alpha virt. eigenvalues -- 1.22620 1.23465 1.24703 1.26613 1.27249 Alpha virt. eigenvalues -- 1.28089 1.28931 1.29193 1.30805 1.30875 Alpha virt. eigenvalues -- 1.32945 1.33235 1.34555 1.35059 1.35715 Alpha virt. eigenvalues -- 1.36349 1.36707 1.37073 1.37477 1.37702 Alpha virt. eigenvalues -- 1.38341 1.39195 1.40224 1.40844 1.42250 Alpha virt. eigenvalues -- 1.43098 1.43195 1.44087 1.45616 1.46903 Alpha virt. eigenvalues -- 1.47089 1.48445 1.49304 1.50156 1.50217 Alpha virt. eigenvalues -- 1.51039 1.52095 1.52185 1.53805 1.54200 Alpha virt. eigenvalues -- 1.55271 1.56896 1.59374 1.60533 1.62550 Alpha virt. eigenvalues -- 1.63490 1.66082 1.66936 1.68092 1.69240 Alpha virt. eigenvalues -- 1.70099 1.73548 1.74810 1.75026 1.75870 Alpha virt. eigenvalues -- 1.76854 1.77171 1.77925 1.78930 1.79684 Alpha virt. eigenvalues -- 1.80022 1.80319 1.81661 1.81881 1.82936 Alpha virt. eigenvalues -- 1.83058 1.84087 1.85104 1.85994 1.86644 Alpha virt. eigenvalues -- 1.87157 1.88451 1.88681 1.89619 1.90607 Alpha virt. eigenvalues -- 1.91572 1.91975 1.92662 1.93317 1.93445 Alpha virt. eigenvalues -- 1.94093 1.94211 1.94876 1.95354 1.96192 Alpha virt. eigenvalues -- 1.96367 1.96878 1.97322 1.98100 1.98597 Alpha virt. eigenvalues -- 2.00399 2.00938 2.02292 2.03166 2.04699 Alpha virt. eigenvalues -- 2.05107 2.06295 2.06571 2.07135 2.07919 Alpha virt. eigenvalues -- 2.09352 2.09958 2.10363 2.11217 2.11417 Alpha virt. eigenvalues -- 2.11899 2.13445 2.14435 2.15314 2.15919 Alpha virt. eigenvalues -- 2.16663 2.18143 2.20716 2.22257 2.22621 Alpha virt. eigenvalues -- 2.23140 2.24075 2.25030 2.26474 2.26662 Alpha virt. eigenvalues -- 2.27446 2.28219 2.28744 2.29387 2.30185 Alpha virt. eigenvalues -- 2.30639 2.31916 2.32237 2.32760 2.33447 Alpha virt. eigenvalues -- 2.34830 2.35090 2.36095 2.36432 2.37178 Alpha virt. eigenvalues -- 2.39210 2.39536 2.40183 2.40357 2.41103 Alpha virt. eigenvalues -- 2.41456 2.43162 2.44306 2.44702 2.45741 Alpha virt. eigenvalues -- 2.47539 2.48628 2.49102 2.49789 2.50136 Alpha virt. eigenvalues -- 2.50785 2.51575 2.52098 2.53284 2.54018 Alpha virt. eigenvalues -- 2.55781 2.56707 2.57444 2.57807 2.58645 Alpha virt. eigenvalues -- 2.59087 2.59902 2.61618 2.62525 2.63037 Alpha virt. eigenvalues -- 2.63617 2.64463 2.65267 2.65571 2.65780 Alpha virt. eigenvalues -- 2.66387 2.68905 2.69029 2.70189 2.70530 Alpha virt. eigenvalues -- 2.71901 2.73253 2.74689 2.75669 2.75817 Alpha virt. eigenvalues -- 2.77668 2.78234 2.80060 2.81622 2.82505 Alpha virt. eigenvalues -- 2.83318 2.83601 2.84866 2.86734 2.88299 Alpha virt. eigenvalues -- 2.89655 2.91179 2.91720 2.93274 2.94723 Alpha virt. eigenvalues -- 2.96379 2.97318 3.02337 3.04074 3.05486 Alpha virt. eigenvalues -- 3.06197 3.07170 3.08516 3.09181 3.13206 Alpha virt. eigenvalues -- 3.14558 3.17709 3.18311 3.19668 3.21700 Alpha virt. eigenvalues -- 3.23568 3.25587 3.26915 3.29801 3.33704 Alpha virt. eigenvalues -- 3.36384 3.36933 3.38884 3.39999 3.46175 Alpha virt. eigenvalues -- 3.47573 3.48470 3.49178 3.50020 3.51856 Alpha virt. eigenvalues -- 3.52982 3.57587 3.59088 3.78077 3.79596 Alpha virt. eigenvalues -- 3.84111 3.96332 4.04266 4.06463 4.06730 Alpha virt. eigenvalues -- 4.10283 4.11762 4.13667 4.15615 4.16031 Alpha virt. eigenvalues -- 4.19227 4.23252 4.25400 4.27670 4.31669 Alpha virt. eigenvalues -- 4.34390 4.38604 4.41115 4.43184 4.44709 Alpha virt. eigenvalues -- 4.46086 4.48167 4.53756 4.64345 4.65032 Alpha virt. eigenvalues -- 4.68932 4.76385 4.87290 4.91607 5.32255 Alpha virt. eigenvalues -- 5.76291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.290884 -0.000066 0.000000 -0.000416 -0.000012 -0.000004 2 F -0.000066 9.100632 0.000000 0.000018 -0.000023 -0.000001 3 F 0.000000 0.000000 9.087387 0.000000 -0.000000 -0.000000 4 O -0.000416 0.000018 0.000000 8.230692 -0.002636 0.002937 5 N -0.000012 -0.000023 -0.000000 -0.002636 6.733399 0.287226 6 N -0.000004 -0.000001 -0.000000 0.002937 0.287226 6.795411 7 N -0.000000 -0.000000 0.000000 -0.000060 -0.076307 -0.067074 8 N -0.081216 -0.000000 0.000000 -0.015264 -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 0.000329 -0.117123 0.467096 11 C 0.000000 0.000004 -0.000001 0.000805 0.375443 -0.106695 12 C 0.001356 -0.006663 0.000000 -0.059925 0.241961 -0.054936 13 C 0.001399 0.001797 -0.000032 0.231984 -0.052429 -0.002414 14 C -0.058599 -0.007346 0.000000 -0.048037 0.004001 -0.000012 15 C 0.000663 -0.000108 -0.000000 -0.005984 -0.000092 0.000000 16 C 0.308183 0.000265 -0.000000 -0.010496 0.000051 -0.000049 17 C 0.313539 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084665 0.000000 0.000000 0.000498 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003254 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 0.000057 -0.000000 -0.000000 -0.000106 0.000000 0.000003 26 C -0.000219 -0.060874 0.003600 -0.051043 -0.003708 0.000045 27 C 0.000003 0.002901 -0.038251 -0.008760 0.000877 0.000019 28 C 0.000000 -0.000060 0.287570 0.000756 -0.000012 0.000001 29 C 0.000000 0.002961 -0.043376 -0.000008 0.000011 0.000000 30 C -0.000001 -0.042733 0.003357 -0.000060 -0.000005 0.000000 31 C -0.000025 0.279689 0.000111 0.003016 -0.000951 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005456 -0.048545 33 H -0.000000 -0.000081 -0.000000 0.000027 -0.042913 0.003067 34 H 0.000986 0.000002 0.000000 0.284989 -0.000754 0.003054 35 H -0.001948 0.015999 -0.000000 0.003474 0.000000 -0.000002 36 H -0.028521 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 -0.000773 0.015571 -0.000032 0.000005 42 H -0.000000 -0.000019 -0.000936 0.000000 0.000000 -0.000000 43 H 0.000000 0.000050 -0.000018 0.000000 0.000000 0.000000 44 H 0.000123 0.014590 -0.000000 0.003292 -0.032545 0.002898 45 H -0.000973 0.000123 -0.000000 -0.002052 -0.034195 0.005470 46 H 0.000114 -0.000005 0.000000 0.011938 -0.000002 -0.000000 47 H 0.002612 -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 -0.081216 -0.000000 -0.000000 0.000000 0.001356 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006663 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000060 -0.015264 0.000000 0.000329 0.000805 -0.059925 5 N -0.076307 -0.000028 -0.000000 -0.117123 0.375443 0.241961 6 N -0.067074 -0.000032 -0.000000 0.467096 -0.106695 -0.054936 7 N 6.759569 0.000000 0.000000 0.452605 0.508073 0.005907 8 N 0.000000 6.963604 -0.000000 0.000001 -0.000003 -0.005384 9 N 0.000000 -0.000000 6.735920 -0.000000 -0.000000 0.000000 10 C 0.452605 0.000001 -0.000000 4.719640 -0.126934 0.008999 11 C 0.508073 -0.000003 -0.000000 -0.126934 4.713141 -0.037849 12 C 0.005907 -0.005384 0.000000 0.008999 -0.037849 5.089429 13 C 0.000001 -0.002896 0.000000 0.000243 -0.003925 0.332398 14 C 0.000000 -0.061345 0.000000 0.000006 0.000115 -0.070670 15 C 0.000000 -0.004928 -0.000000 -0.000000 -0.000000 0.005175 16 C -0.000000 0.402820 0.000000 0.000001 -0.000010 -0.008122 17 C 0.000000 -0.102757 -0.000000 0.000000 0.000000 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-0.000032 35 H 0.000003 0.000769 0.000189 0.004780 -0.003156 -0.003406 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 -0.004923 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.515963 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.525202 -0.020293 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020293 0.515827 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.538906 -0.026499 -0.025018 47 H -0.000000 -0.000001 -0.000003 -0.026499 0.549768 -0.025959 48 H -0.000001 -0.000006 -0.000003 -0.025018 -0.025959 0.542748 Mulliken charges: 1 1 S 0.333486 2 F -0.301086 3 F -0.298639 4 O -0.585841 5 N -0.284658 6 N -0.287448 7 N -0.510995 8 N -0.524526 9 N -0.525543 10 C 0.185241 11 C 0.273435 12 C -0.116549 13 C 0.241947 14 C -0.169554 15 C -0.377434 16 C 0.058826 17 C -0.395843 18 C 0.268761 19 C 0.279668 20 C 0.062696 21 C -0.154550 22 C -0.115133 23 C 0.043810 24 C -0.111307 25 C -0.143082 26 C -0.044678 27 C -0.185435 28 C 0.358405 29 C -0.187032 30 C -0.181524 31 C 0.328662 32 H 0.159422 33 H 0.181898 34 H 0.351810 35 H 0.166803 36 H 0.202740 37 H 0.156875 38 H 0.171538 39 H 0.171844 40 H 0.167241 41 H 0.179635 42 H 0.168682 43 H 0.170653 44 H 0.177924 45 H 0.181859 46 H 0.156301 47 H 0.148427 48 H 0.152270 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.333486 2 F -0.301086 3 F -0.298639 4 O -0.234031 5 N -0.284658 6 N -0.287448 7 N -0.510995 8 N -0.524526 9 N -0.525543 10 C 0.344663 11 C 0.455333 12 C 0.243234 13 C 0.241947 14 C -0.002751 15 C 0.079564 16 C 0.058826 17 C -0.193103 18 C 0.268761 19 C 0.279668 20 C 0.062696 21 C 0.002325 22 C 0.056405 23 C 0.043810 24 C 0.060537 25 C 0.024160 26 C -0.044678 27 C -0.005800 28 C 0.358405 29 C -0.018350 30 C -0.010872 31 C 0.328662 Electronic spatial extent (au): = 99930.9984 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3112 Y= 0.7633 Z= -3.1315 Tot= 10.8032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.8057 YY= -190.8957 ZZ= -228.3839 XY= -84.5067 XZ= -79.0414 YZ= -7.6750 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8894 YY= 14.7994 ZZ= -22.6888 XY= -84.5067 XZ= -79.0414 YZ= -7.6750 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.4991 YYY= -4992.2120 ZZZ= -3818.7756 XYY= -887.2633 XXY= -1653.2158 XXZ= -1187.9273 XZZ= -895.4527 YZZ= -1541.0403 YYZ= -1196.8270 XYZ= -491.6031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4032.8755 YYYY= -91614.1256 ZZZZ= -57618.0972 XXXY= -2091.8745 XXXZ= -2696.3994 YYYX= -10505.9859 YYYZ= -26885.4722 ZZZX= -11335.9489 ZZZY= -23564.8351 XXYY= -15891.0229 XXZZ= -10614.2929 YYZZ= -21483.1764 XXYZ= -8318.7047 YYXZ= -4432.6848 ZZXY= -4809.7257 N-N= 3.119521604711D+03 E-N=-1.043900182979D+04 KE= 1.781270609749D+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 0.000770553 -0.000466447 0.000453394 2 9 0.001102977 -0.000346609 -0.000511193 3 9 0.002273951 -0.000685641 -0.001213796 4 8 0.002643091 0.000173677 0.000646233 5 7 0.000928850 0.001560391 -0.001620741 6 7 0.000625896 0.001161347 -0.001044037 7 7 0.002105731 0.000062686 0.001015285 8 7 0.001696430 0.000116279 -0.000519798 9 7 0.000815721 -0.000436107 0.000691574 10 6 0.002273063 0.000083062 0.001545747 11 6 -0.004194808 -0.002137441 -0.000339327 12 6 -0.002239318 -0.000758944 -0.000182757 13 6 -0.001763796 0.000473772 -0.000743273 14 6 -0.000053334 0.000398302 0.000060188 15 6 0.000203317 0.000151291 -0.000115258 16 6 -0.001407978 0.000378327 0.000255449 17 6 -0.000155973 -0.000010607 -0.000075643 18 6 -0.000383906 0.000258069 -0.000108759 19 6 -0.001271818 0.000732221 -0.001199686 20 6 -0.000289600 0.000007901 -0.000226462 21 6 -0.000689048 0.000465555 0.000731824 22 6 -0.000117699 -0.000072460 0.001265436 23 6 -0.000232765 0.000129295 -0.000149185 24 6 0.001360501 -0.000507245 -0.000611459 25 6 0.000400200 -0.000058263 -0.000308217 26 6 -0.000131789 0.000198277 0.000394374 27 6 0.000470940 0.000140080 -0.000273821 28 6 -0.002727192 0.000764582 0.001604087 29 6 0.000414419 -0.000090911 -0.000315665 30 6 -0.000174004 0.000040331 0.000043749 31 6 -0.000828041 0.000280304 0.000388815 32 1 0.000296989 0.000016098 0.000201820 33 1 -0.000234732 -0.000089038 0.000306643 34 1 -0.001278273 -0.001290819 0.000505854 35 1 0.000305663 -0.000301297 0.000150844 36 1 -0.000318258 0.000145107 0.000068678 37 1 0.000182810 -0.000293100 0.000135764 38 1 -0.000442522 0.000190452 -0.000113652 39 1 -0.000116497 0.000034072 -0.000380559 40 1 0.000311790 -0.000248466 0.000061849 41 1 -0.000004210 -0.000192817 -0.000372227 42 1 -0.000295292 0.000127213 -0.000055136 43 1 0.000178064 -0.000005718 -0.000182002 44 1 0.000429516 -0.000176631 0.000416572 45 1 -0.000374480 0.000170641 -0.000303816 46 1 -0.000028519 -0.000337626 0.000044579 47 1 0.000155025 0.000287181 0.000023141 48 1 -0.000191645 -0.000040324 -0.000045433 ------------------------------------------------------------------- Cartesian Forces: Max 0.004194808 RMS 0.000857290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003683680 RMS 0.000556004 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=-4.92663760D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04435946 RMS(Int)= 0.00041973 Iteration 2 RMS(Cart)= 0.00072077 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00039 0.00000 -0.00127 -0.00127 3.28867 R2 3.24315 -0.00064 0.00000 -0.00199 -0.00199 3.24116 R3 2.56382 -0.00125 0.00000 -0.00234 -0.00234 2.56148 R4 2.53228 0.00266 0.00000 0.00464 0.00464 2.53692 R5 2.64509 0.00194 0.00000 0.00425 0.00425 2.64934 R6 1.84082 0.00113 0.00000 0.00214 0.00214 1.84296 R7 2.55084 0.00142 0.00000 0.00234 0.00234 2.55317 R8 2.54926 -0.00230 0.00000 -0.00433 -0.00433 2.54492 R9 2.72490 0.00188 0.00000 0.00479 0.00479 2.72969 R10 2.49683 0.00027 0.00000 0.00048 0.00048 2.49731 R11 2.56605 0.00020 0.00000 0.00065 0.00065 2.56670 R12 2.49086 0.00368 0.00000 0.00601 0.00601 2.49687 R13 2.46268 0.00062 0.00000 0.00098 0.00098 2.46366 R14 2.60429 0.00038 0.00000 0.00085 0.00084 2.60513 R15 2.19673 0.00115 0.00000 0.00091 0.00091 2.19765 R16 2.04355 0.00036 0.00000 0.00100 0.00100 2.04456 R17 2.04342 -0.00013 0.00000 -0.00037 -0.00037 2.04305 R18 2.93810 -0.00008 0.00000 -0.00031 -0.00031 2.93779 R19 2.06374 -0.00054 0.00000 -0.00157 -0.00157 2.06218 R20 2.06327 -0.00028 0.00000 -0.00080 -0.00080 2.06247 R21 2.96117 -0.00070 0.00000 -0.00267 -0.00267 2.95851 R22 2.88145 0.00056 0.00000 0.00185 0.00185 2.88330 R23 2.89930 0.00000 0.00000 0.00002 0.00002 2.89931 R24 2.84190 -0.00014 0.00000 -0.00044 -0.00044 2.84145 R25 2.06775 -0.00045 0.00000 -0.00130 -0.00130 2.06645 R26 2.06373 0.00017 0.00000 0.00048 0.00048 2.06421 R27 2.06620 -0.00028 0.00000 -0.00082 -0.00082 2.06538 R28 2.06504 0.00003 0.00000 0.00010 0.00010 2.06514 R29 2.59217 0.00020 0.00000 0.00038 0.00038 2.59255 R30 2.04152 0.00019 0.00000 0.00053 0.00053 2.04206 R31 2.77717 -0.00010 0.00000 -0.00027 -0.00027 2.77690 R32 2.70264 -0.00074 0.00000 -0.00180 -0.00180 2.70083 R33 2.64943 0.00089 0.00000 0.00197 0.00197 2.65140 R34 2.64825 0.00105 0.00000 0.00230 0.00230 2.65056 R35 2.61752 -0.00012 0.00000 -0.00024 -0.00024 2.61727 R36 2.05135 -0.00022 0.00000 -0.00061 -0.00061 2.05074 R37 2.64930 0.00086 0.00000 0.00190 0.00190 2.65121 R38 2.05005 -0.00004 0.00000 -0.00012 -0.00012 2.04993 R39 2.64748 0.00072 0.00000 0.00158 0.00158 2.64906 R40 2.61949 -0.00021 0.00000 -0.00045 -0.00045 2.61904 R41 2.05012 0.00003 0.00000 0.00008 0.00008 2.05020 R42 2.04894 -0.00002 0.00000 -0.00005 -0.00005 2.04889 R43 2.63717 0.00053 0.00000 0.00117 0.00117 2.63834 R44 2.63889 0.00009 0.00000 0.00022 0.00022 2.63910 R45 2.62125 -0.00009 0.00000 -0.00019 -0.00019 2.62106 R46 2.04616 -0.00005 0.00000 -0.00014 -0.00014 2.04602 R47 2.62090 -0.00009 0.00000 -0.00021 -0.00021 2.62069 R48 2.62902 -0.00010 0.00000 -0.00024 -0.00024 2.62878 R49 2.04878 0.00006 0.00000 0.00017 0.00017 2.04894 R50 2.61794 0.00023 0.00000 0.00047 0.00047 2.61842 R51 2.04952 -0.00006 0.00000 -0.00018 -0.00018 2.04933 A1 1.56245 0.00025 0.00000 0.00063 0.00064 1.56309 A2 1.86617 -0.00111 0.00000 -0.00693 -0.00693 1.85924 A3 1.91329 -0.00043 0.00000 -0.00237 -0.00237 1.91092 A4 2.10048 0.00141 0.00000 0.00598 0.00598 2.10646 A5 2.26858 -0.00098 0.00000 -0.00359 -0.00359 2.26499 A6 1.78406 0.00187 0.00000 0.00704 0.00704 1.79110 A7 1.78362 0.00079 0.00000 0.00460 0.00460 1.78822 A8 1.96268 -0.00078 0.00000 -0.00277 -0.00276 1.95991 A9 2.01459 -0.00195 0.00000 -0.00807 -0.00807 2.00652 A10 2.11988 0.00096 0.00000 0.00396 0.00396 2.12384 A11 2.14869 0.00099 0.00000 0.00412 0.00412 2.15281 A12 1.92920 -0.00028 0.00000 -0.00119 -0.00119 1.92801 A13 2.14614 -0.00017 0.00000 -0.00134 -0.00134 2.14480 A14 2.20783 0.00045 0.00000 0.00251 0.00251 2.21034 A15 1.96903 -0.00071 0.00000 -0.00292 -0.00293 1.96610 A16 1.90734 -0.00013 0.00000 -0.00329 -0.00329 1.90404 A17 1.85098 0.00059 0.00000 0.00561 0.00562 1.85660 A18 1.92429 0.00050 0.00000 0.00192 0.00192 1.92621 A19 1.91268 0.00005 0.00000 0.00120 0.00120 1.91388 A20 1.89705 -0.00029 0.00000 -0.00245 -0.00245 1.89460 A21 1.92286 0.00007 0.00000 -0.00228 -0.00231 1.92055 A22 1.92479 -0.00058 0.00000 -0.00617 -0.00620 1.91859 A23 1.86721 0.00041 0.00000 0.00607 0.00608 1.87329 A24 1.91051 -0.00015 0.00000 -0.00327 -0.00329 1.90722 A25 1.91273 -0.00027 0.00000 0.00046 0.00047 1.91320 A26 1.92542 0.00053 0.00000 0.00541 0.00542 1.93085 A27 1.94337 0.00039 0.00000 0.00086 0.00085 1.94422 A28 1.93001 -0.00111 0.00000 -0.00869 -0.00868 1.92133 A29 1.88430 0.00035 0.00000 0.00428 0.00428 1.88858 A30 1.91188 0.00046 0.00000 0.00080 0.00079 1.91267 A31 1.90423 -0.00034 0.00000 0.00051 0.00050 1.90473 A32 1.88889 0.00024 0.00000 0.00244 0.00245 1.89134 A33 1.91977 0.00036 0.00000 0.00294 0.00293 1.92271 A34 1.93030 -0.00036 0.00000 -0.00321 -0.00321 1.92709 A35 1.93003 0.00009 0.00000 0.00085 0.00084 1.93088 A36 1.89840 -0.00007 0.00000 -0.00100 -0.00100 1.89740 A37 1.89357 -0.00002 0.00000 0.00176 0.00175 1.89532 A38 1.89092 -0.00000 0.00000 -0.00134 -0.00134 1.88958 A39 1.98123 0.00028 0.00000 0.00126 0.00125 1.98248 A40 2.13488 0.00086 0.00000 0.00345 0.00343 2.13831 A41 2.16682 -0.00113 0.00000 -0.00450 -0.00452 2.16230 A42 1.92858 -0.00016 0.00000 -0.00090 -0.00090 1.92767 A43 2.10936 -0.00021 0.00000 -0.00134 -0.00134 2.10802 A44 2.24486 0.00038 0.00000 0.00234 0.00233 2.24719 A45 1.98976 0.00042 0.00000 0.00179 0.00179 1.99154 A46 2.08812 -0.00017 0.00000 -0.00072 -0.00072 2.08740 A47 2.20517 -0.00025 0.00000 -0.00103 -0.00103 2.20414 A48 2.11742 -0.00033 0.00000 -0.00135 -0.00135 2.11607 A49 2.09288 -0.00009 0.00000 -0.00043 -0.00043 2.09245 A50 2.07288 0.00042 0.00000 0.00178 0.00178 2.07466 A51 2.10968 -0.00026 0.00000 -0.00102 -0.00102 2.10866 A52 2.09592 0.00039 0.00000 0.00219 0.00218 2.09810 A53 2.07737 -0.00013 0.00000 -0.00111 -0.00111 2.07626 A54 2.09280 -0.00046 0.00000 -0.00195 -0.00195 2.09085 A55 2.10224 -0.00027 0.00000 -0.00215 -0.00215 2.10008 A56 2.08810 0.00074 0.00000 0.00411 0.00411 2.09221 A57 2.09549 -0.00036 0.00000 -0.00152 -0.00152 2.09397 A58 2.09905 -0.00063 0.00000 -0.00257 -0.00257 2.09648 A59 2.08864 0.00099 0.00000 0.00408 0.00408 2.09273 A60 2.09396 -0.00070 0.00000 -0.00303 -0.00303 2.09093 A61 2.08830 0.00075 0.00000 0.00403 0.00403 2.09232 A62 2.10092 -0.00006 0.00000 -0.00100 -0.00100 2.09992 A63 2.10833 0.00001 0.00000 0.00015 0.00015 2.10848 A64 2.07924 0.00040 0.00000 0.00245 0.00245 2.08169 A65 2.09559 -0.00041 0.00000 -0.00260 -0.00260 2.09299 A66 2.09785 0.00067 0.00000 0.00261 0.00261 2.10046 A67 2.14187 -0.00020 0.00000 -0.00083 -0.00083 2.14104 A68 2.04331 -0.00047 0.00000 -0.00175 -0.00175 2.04156 A69 2.09565 0.00001 0.00000 0.00011 0.00011 2.09576 A70 2.08370 0.00031 0.00000 0.00194 0.00193 2.08562 A71 2.10382 -0.00032 0.00000 -0.00201 -0.00202 2.10180 A72 2.07330 -0.00045 0.00000 -0.00177 -0.00178 2.07153 A73 2.07598 0.00007 0.00000 0.00032 0.00032 2.07630 A74 2.13390 0.00038 0.00000 0.00146 0.00146 2.13536 A75 2.06467 -0.00027 0.00000 -0.00131 -0.00131 2.06336 A76 2.09623 0.00046 0.00000 0.00269 0.00269 2.09892 A77 2.12229 -0.00019 0.00000 -0.00138 -0.00138 2.12091 A78 2.08201 0.00005 0.00000 0.00021 0.00021 2.08222 A79 2.12203 -0.00028 0.00000 -0.00167 -0.00167 2.12036 A80 2.07914 0.00023 0.00000 0.00145 0.00145 2.08060 A81 2.08501 -0.00034 0.00000 -0.00138 -0.00138 2.08363 A82 2.05134 0.00004 0.00000 0.00010 0.00010 2.05144 A83 2.14683 0.00030 0.00000 0.00128 0.00128 2.14811 A84 3.13970 0.00007 0.00000 0.00415 0.00415 3.14386 A85 3.14462 -0.00010 0.00000 -0.00588 -0.00588 3.13874 D1 -0.00051 -0.00002 0.00000 -0.00241 -0.00242 -0.00292 D2 3.11788 0.00008 0.00000 0.00670 0.00673 3.12460 D3 0.00734 0.00002 0.00000 0.00156 0.00156 0.00890 D4 -3.10684 -0.00006 0.00000 -0.00199 -0.00198 -3.10882 D5 1.18463 0.00065 0.00000 0.04253 0.04254 1.22717 D6 -0.92626 0.00117 0.00000 0.05211 0.05210 -0.87417 D7 -3.02059 0.00062 0.00000 0.04541 0.04541 -2.97518 D8 0.00424 -0.00000 0.00000 -0.00049 -0.00050 0.00374 D9 3.10604 -0.00003 0.00000 -0.00006 -0.00006 3.10598 D10 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-0.00134 -0.00134 0.01119 D29 3.13718 0.00002 0.00000 0.00080 0.00080 3.13798 D30 0.87210 0.00072 0.00000 0.05307 0.05307 0.92517 D31 2.99152 -0.00006 0.00000 0.04183 0.04183 3.03335 D32 -1.17788 0.00033 0.00000 0.04674 0.04675 -1.13113 D33 3.00990 0.00041 0.00000 0.04815 0.04815 3.05806 D34 -1.15386 -0.00036 0.00000 0.03692 0.03692 -1.11694 D35 0.95993 0.00003 0.00000 0.04183 0.04183 1.00176 D36 -1.18590 0.00040 0.00000 0.04707 0.04707 -1.13883 D37 0.93352 -0.00038 0.00000 0.03584 0.03584 0.96936 D38 3.04731 0.00001 0.00000 0.04075 0.04075 3.08806 D39 -1.03546 -0.00034 0.00000 -0.01543 -0.01542 -1.05088 D40 1.09441 -0.00025 0.00000 -0.01986 -0.01985 1.07456 D41 -3.12537 -0.00038 0.00000 -0.01928 -0.01928 3.13854 D42 3.12948 0.00005 0.00000 -0.00653 -0.00654 3.12293 D43 -1.02384 0.00013 0.00000 -0.01097 -0.01097 -1.03481 D44 1.03957 0.00001 0.00000 -0.01039 -0.01040 1.02917 D45 1.02339 0.00014 0.00000 -0.00843 -0.00843 1.01496 D46 -3.12993 0.00022 0.00000 -0.01286 -0.01286 3.14040 D47 -1.06652 0.00010 0.00000 -0.01228 -0.01229 -1.07881 D48 -0.02646 0.00001 0.00000 0.02206 0.02207 -0.00439 D49 3.13485 -0.00002 0.00000 0.01994 0.01995 -3.12839 D50 2.05804 0.00018 0.00000 0.02311 0.02311 2.08115 D51 -1.06383 0.00016 0.00000 0.02099 0.02099 -1.04284 D52 -2.12039 0.00016 0.00000 0.02278 0.02277 -2.09761 D53 1.04093 0.00014 0.00000 0.02066 0.02065 1.06158 D54 0.99931 -0.00029 0.00000 0.00159 0.00159 1.00091 D55 3.09667 -0.00037 0.00000 0.00019 0.00019 3.09685 D56 -1.09185 -0.00056 0.00000 -0.00302 -0.00302 -1.09487 D57 -1.14101 0.00053 0.00000 0.01146 0.01147 -1.12955 D58 0.95634 0.00045 0.00000 0.01006 0.01006 0.96640 D59 3.05101 0.00027 0.00000 0.00685 0.00685 3.05786 D60 3.07737 0.00016 0.00000 0.00773 0.00774 3.08510 D61 -1.10847 0.00008 0.00000 0.00633 0.00633 -1.10214 D62 0.98620 -0.00010 0.00000 0.00313 0.00312 0.98932 D63 2.35453 0.00008 0.00000 0.02137 0.02137 2.37590 D64 -0.81278 0.00021 0.00000 0.03156 0.03156 -0.78122 D65 -1.78041 0.00014 0.00000 0.01720 0.01720 -1.76320 D66 1.33547 0.00028 0.00000 0.02738 0.02739 1.36286 D67 0.29392 0.00014 0.00000 0.01970 0.01970 0.31362 D68 -2.87338 0.00028 0.00000 0.02989 0.02988 -2.84350 D69 -0.01264 -0.00002 0.00000 -0.00051 -0.00052 -0.01316 D70 -3.13596 -0.00005 0.00000 -0.00283 -0.00283 -3.13878 D71 3.09882 0.00006 0.00000 0.00330 0.00331 3.10213 D72 -0.02449 0.00002 0.00000 0.00099 0.00100 -0.02349 D73 2.85707 0.00000 0.00000 0.00121 0.00121 2.85828 D74 -0.28821 0.00003 0.00000 0.00285 0.00285 -0.28536 D75 -0.30373 0.00004 0.00000 0.00366 0.00366 -0.30007 D76 2.83417 0.00008 0.00000 0.00530 0.00530 2.83947 D77 3.12519 0.00004 0.00000 0.00223 0.00223 3.12742 D78 -0.03912 0.00010 0.00000 0.00510 0.00511 -0.03401 D79 -0.01275 0.00001 0.00000 0.00061 0.00061 -0.01214 D80 3.10612 0.00008 0.00000 0.00349 0.00349 3.10961 D81 -3.12825 -0.00005 0.00000 -0.00252 -0.00252 -3.13077 D82 0.00643 -0.00007 0.00000 -0.00347 -0.00347 0.00296 D83 0.00974 -0.00002 0.00000 -0.00093 -0.00093 0.00881 D84 -3.13876 -0.00004 0.00000 -0.00188 -0.00188 -3.14064 D85 0.00640 0.00001 0.00000 0.00041 0.00041 0.00680 D86 3.13742 0.00003 0.00000 0.00123 0.00123 3.13865 D87 -3.11272 -0.00006 0.00000 -0.00248 -0.00247 -3.11519 D88 0.01831 -0.00004 0.00000 -0.00165 -0.00165 0.01666 D89 3.14157 -0.00002 0.00000 -0.00100 -0.00100 3.14056 D90 0.00312 -0.00002 0.00000 -0.00113 -0.00113 0.00199 D91 0.01045 -0.00004 0.00000 -0.00178 -0.00178 0.00867 D92 -3.12799 -0.00004 0.00000 -0.00191 -0.00191 -3.12990 D93 3.13867 0.00001 0.00000 0.00069 0.00069 3.13935 D94 -0.00060 0.00004 0.00000 0.00199 0.00199 0.00139 D95 -0.00608 0.00002 0.00000 0.00082 0.00082 -0.00526 D96 3.13784 0.00005 0.00000 0.00212 0.00212 3.13996 D97 -0.00044 0.00001 0.00000 0.00022 0.00022 -0.00022 D98 -3.13505 0.00002 0.00000 0.00116 0.00116 -3.13390 D99 3.13881 -0.00002 0.00000 -0.00109 -0.00108 3.13773 D100 0.00419 -0.00000 0.00000 -0.00015 -0.00015 0.00405 D101 -3.12465 -0.00003 0.00000 -0.00190 -0.00190 -3.12654 D102 0.00978 0.00010 0.00000 0.00381 0.00382 0.01359 D103 -0.00169 -0.00000 0.00000 0.00011 0.00011 -0.00157 D104 3.13274 0.00012 0.00000 0.00582 0.00583 3.13856 D105 -0.01481 0.00007 0.00000 0.00331 0.00331 -0.01150 D106 3.12358 0.00004 0.00000 0.00184 0.00184 3.12542 D107 -3.13726 0.00003 0.00000 0.00121 0.00121 -3.13605 D108 0.00113 -0.00000 0.00000 -0.00026 -0.00026 0.00087 D109 -3.14030 -0.00002 0.00000 -0.00076 -0.00076 -3.14106 D110 0.00112 0.00000 0.00000 0.00006 0.00006 0.00118 D111 0.00855 -0.00015 0.00000 -0.00655 -0.00654 0.00200 D112 -3.13322 -0.00013 0.00000 -0.00573 -0.00572 -3.13894 D113 3.14153 0.00002 0.00000 0.00073 0.00073 -3.14093 D114 -0.00172 0.00003 0.00000 0.00138 0.00138 -0.00034 D115 0.00011 -0.00000 0.00000 -0.00009 -0.00009 0.00001 D116 3.14004 0.00001 0.00000 0.00055 0.00055 3.14060 D117 -0.00069 -0.00000 0.00000 -0.00005 -0.00005 -0.00074 D118 -3.14108 -0.00001 0.00000 -0.00050 -0.00050 -3.14157 D119 -3.14060 -0.00002 0.00000 -0.00071 -0.00071 -3.14131 D120 0.00220 -0.00003 0.00000 -0.00116 -0.00116 0.00104 D121 3.13851 -0.00003 0.00000 -0.00121 -0.00121 3.13729 D122 0.00006 0.00000 0.00000 0.00024 0.00024 0.00029 D123 -0.00426 -0.00002 0.00000 -0.00078 -0.00078 -0.00504 D124 3.14047 0.00001 0.00000 0.00067 0.00067 3.14114 Item Value Threshold Converged? Maximum Force 0.003684 0.000002 NO RMS Force 0.000556 0.000001 NO Maximum Displacement 0.174866 0.000006 NO RMS Displacement 0.044381 0.000004 NO Predicted change in Energy=-2.547636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981325 7.937388 6.677684 2 9 0 -1.985811 10.853676 2.808928 3 9 0 2.371041 9.356269 -0.051406 4 8 0 1.058984 8.401176 4.464495 5 7 0 1.104963 11.175421 5.108758 6 7 0 2.093297 10.902476 5.988596 7 7 0 2.720812 12.562131 4.589251 8 7 0 -0.492361 7.380395 6.480622 9 7 0 3.794244 4.273915 11.976472 10 6 0 3.036748 11.758825 5.637917 11 6 0 1.498946 12.163463 4.282809 12 6 0 -0.122506 10.413998 5.119209 13 6 0 -0.069845 9.180416 4.174580 14 6 0 -1.369462 8.328346 4.364297 15 6 0 -1.380244 7.109068 3.433077 16 6 0 -1.484282 7.872784 5.792649 17 6 0 -2.191416 7.253282 8.037752 18 6 0 -0.866800 7.028834 7.759947 19 6 0 3.002557 4.742950 11.265358 20 6 0 0.127952 6.451542 8.674579 21 6 0 -0.102749 6.392361 10.057280 22 6 0 0.833762 5.831214 10.909508 23 6 0 2.032939 5.321702 10.389257 24 6 0 2.279269 5.384691 9.010685 25 6 0 1.333284 5.944900 8.166826 26 6 0 0.059966 9.648057 2.728046 27 6 0 1.170777 9.282308 1.965451 28 6 0 1.291841 9.725306 0.656682 29 6 0 0.339294 10.534837 0.056218 30 6 0 -0.772369 10.908597 0.804311 31 6 0 -0.891040 10.463818 2.111212 32 1 0 3.982312 11.808474 6.161388 33 1 0 0.870670 12.555847 3.495308 34 1 0 0.893284 7.984174 5.330387 35 1 0 -2.230289 8.962382 4.134614 36 1 0 -2.738718 7.036424 8.943925 37 1 0 -1.014648 6.804704 10.476903 38 1 0 0.648359 5.792077 11.977606 39 1 0 3.207387 4.991941 8.608952 40 1 0 1.518724 5.988121 7.099448 41 1 0 1.934792 8.652965 2.404161 42 1 0 0.468628 10.862361 -0.969261 43 1 0 -1.549301 11.540078 0.387581 44 1 0 -0.950941 11.068509 4.843249 45 1 0 -0.270045 10.082234 6.148454 46 1 0 -0.495566 6.492996 3.609136 47 1 0 -2.271438 6.501744 3.610485 48 1 0 -1.383033 7.423835 2.386569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946014 0.000000 3 F 8.714454 5.422720 0.000000 4 O 4.630055 4.245755 4.798652 0.000000 5 N 5.444643 3.865957 5.616010 2.848443 0.000000 6 N 5.917633 5.172213 6.240955 3.106314 1.351080 7 N 7.633097 5.314195 5.651158 4.482274 2.191762 8 N 2.558128 5.270238 7.400712 2.741065 4.340009 9 N 9.349145 12.678570 13.134903 8.996984 10.100916 10 C 7.204284 5.835116 6.211589 4.069678 2.086184 11 C 6.608175 4.003923 5.237014 3.792280 1.346715 12 C 4.090879 3.000437 5.837108 2.424051 1.444491 13 C 4.035761 2.887167 4.883422 1.401971 2.496579 14 C 2.846526 3.029249 5.877620 2.431604 3.844846 15 C 3.711745 3.844264 5.591393 2.946728 5.051673 16 C 1.740287 4.247332 7.156620 2.917429 4.251977 17 C 1.715151 6.351827 9.522239 4.964970 5.901550 18 C 2.543222 6.355642 8.770279 4.056103 5.301966 19 C 8.188897 11.564428 12.237266 7.963155 9.103916 20 C 3.982830 7.632342 9.466346 4.732093 5.998722 21 C 4.700529 8.717101 10.820809 6.055097 6.987424 22 C 6.074470 9.939542 11.615975 6.942162 7.891945 23 C 6.764645 10.208549 11.198191 6.747929 7.937937 24 C 6.295475 9.303896 9.894612 5.590717 7.080719 25 C 4.980302 7.988714 8.958444 4.451493 6.063189 26 C 5.270244 2.375976 3.626509 2.359662 3.015402 27 C 6.422921 3.625562 2.348151 2.652191 3.669958 28 C 7.596648 4.080243 1.342479 4.038190 4.686015 29 C 7.849654 3.617345 2.351297 4.950088 5.150219 30 C 6.942917 2.343918 3.608739 4.799788 4.703598 31 C 5.621816 1.355478 4.067524 3.687144 3.670924 32 H 7.983990 6.911520 6.870830 4.799475 3.128565 33 H 6.804083 3.395289 5.006754 4.270372 2.136279 34 H 4.102437 4.783407 5.747183 0.975252 3.205930 35 H 2.842864 2.322543 6.232989 3.353073 4.119515 36 H 2.450804 7.264741 10.602230 6.029128 6.827421 37 H 4.425477 8.725546 11.349830 6.557264 7.239675 38 H 6.772454 10.799226 12.663658 7.963846 8.738991 39 H 7.120787 9.745230 9.733891 5.780574 7.409924 40 H 4.922191 7.373191 7.950194 3.602384 5.571546 41 H 6.553111 4.514210 2.591285 2.252868 3.790284 42 H 8.884448 4.505448 2.594214 5.994302 6.119252 43 H 7.388875 2.554332 4.508970 5.768629 5.428407 44 H 4.158309 2.292503 6.158326 3.361239 2.075733 45 H 3.497355 3.832937 6.777951 2.725434 2.041243 46 H 4.204908 4.677252 5.460342 2.605651 5.170654 47 H 3.460163 4.434342 6.565849 3.927963 5.957195 48 H 4.607814 3.507925 4.875560 3.352077 5.260688 6 7 8 9 10 6 N 0.000000 7 N 2.259734 0.000000 8 N 4.396905 6.383742 0.000000 9 N 9.093167 11.154273 7.630829 0.000000 10 C 1.321518 1.358240 5.686424 9.837426 0.000000 11 C 2.202964 1.321286 5.627915 11.256367 2.089230 12 C 2.429862 3.602747 3.345592 10.003179 3.472536 13 C 3.306860 4.404056 2.955744 9.993720 4.294237 14 C 4.610335 5.891170 2.479264 10.052237 5.727564 15 C 5.743354 6.920354 3.185826 10.382823 6.781695 16 C 4.692174 6.412562 1.303711 8.891252 5.963638 17 C 5.989526 8.012866 2.308159 7.760042 7.307040 18 C 5.187000 7.317216 1.378576 6.862506 6.489493 19 C 8.161540 10.285397 6.485697 1.162946 8.993986 20 C 5.557688 7.794365 2.461910 5.393166 6.771238 21 C 6.458943 8.714236 3.731017 4.832976 7.627985 22 C 7.177709 9.424004 4.875817 3.511132 8.232824 23 C 7.107355 9.302530 5.088495 2.592162 8.063462 24 C 6.293930 8.441546 4.250410 3.510678 7.251133 25 C 5.468077 7.649316 2.870002 4.833416 6.564975 26 C 4.042176 4.363028 4.419183 11.329589 4.667325 27 C 4.434150 4.477072 5.173981 11.497266 4.806453 28 C 5.518819 5.055159 6.526888 12.810828 5.656200 29 C 6.197159 5.507262 7.205215 13.900657 6.319000 30 C 5.923587 5.409460 6.689329 13.772804 6.212568 31 C 4.912513 4.856857 5.362666 12.553490 5.435274 32 H 2.102157 2.151975 6.303371 9.519461 1.081932 33 H 3.231863 2.149366 6.128234 12.209333 3.149272 34 H 3.223315 4.984660 1.899369 8.145675 4.351667 35 H 5.088675 6.138264 3.320668 10.944014 6.149935 36 H 6.857747 8.905228 3.351462 7.714103 8.160072 37 H 6.826123 9.042459 4.071174 5.637290 8.023273 38 H 8.004516 10.233108 5.834452 3.493050 9.027633 39 H 6.560631 8.585018 4.891077 3.492871 7.392353 40 H 5.070997 7.138888 2.523060 5.648172 6.143411 41 H 4.234808 4.546870 4.912031 10.689377 4.617126 42 H 7.145133 6.233667 8.279393 14.901655 7.145186 43 H 6.711663 6.077210 7.452868 14.685127 6.974648 44 H 3.256805 3.972051 4.061216 10.934631 4.124282 45 H 2.506739 4.186434 2.731244 9.177189 3.742524 46 H 5.639818 6.938307 3.005482 9.661216 6.657488 47 H 6.638733 7.912575 3.489245 10.570972 7.741074 48 H 6.095934 6.935087 4.190043 11.344268 6.992701 11 12 13 14 15 11 C 0.000000 12 C 2.527707 0.000000 13 C 3.372149 1.554613 0.000000 14 C 4.789836 2.544550 1.565574 0.000000 15 C 5.878665 3.917591 2.560754 1.534251 0.000000 16 C 5.439595 2.960696 2.515686 1.503632 2.482270 17 C 7.199184 4.773721 4.810302 3.914798 4.677801 18 C 6.637143 4.357386 4.256677 3.670400 4.357966 19 C 10.299556 8.927596 8.911223 8.921562 9.281815 20 C 7.334392 5.329582 5.266485 4.933880 5.493664 21 C 8.319589 6.368555 6.510030 6.145132 6.784226 22 C 9.189830 7.446067 7.575810 7.343681 7.901376 23 C 9.186052 7.638771 7.611411 7.544294 7.951914 24 C 8.301414 6.797502 6.581320 6.600550 6.890227 25 C 7.333728 5.601797 5.326853 5.238786 5.579149 26 C 3.288651 2.517463 1.525778 2.542089 3.002955 27 C 3.711994 3.591587 2.535701 3.621784 3.658499 28 C 4.374506 4.731683 3.811391 4.772886 4.657586 29 C 4.675606 5.085444 4.354625 5.133029 5.108413 30 C 4.339760 4.391503 3.852125 4.437084 4.660080 31 C 3.649200 3.105023 2.564950 3.140942 3.638818 32 H 3.134035 4.458725 5.222458 6.631916 7.634468 33 H 1.081136 2.865479 3.569245 4.862622 5.893886 34 H 4.350944 2.642059 1.922109 2.484311 3.087803 35 H 4.916918 2.742147 2.171787 1.093517 2.156271 36 H 8.122212 5.734198 5.870795 4.951456 5.676282 37 H 8.567453 6.521334 6.801171 6.309622 7.059871 38 H 10.026363 8.306263 8.537205 8.274463 8.880241 39 H 8.547808 7.257079 6.924393 7.077870 7.233137 40 H 6.787393 5.118923 4.611849 4.615119 4.806539 41 H 4.005357 3.834736 2.726015 3.855594 3.798915 42 H 5.508055 6.133509 5.438566 6.184387 6.073394 43 H 4.985301 5.068738 4.700868 5.114864 5.379357 44 H 2.741344 1.091258 2.188229 2.813014 4.224934 45 H 3.307790 1.091412 2.179342 2.732774 4.176785 46 H 6.048646 4.218264 2.779063 2.168518 1.092335 47 H 6.835414 4.711676 3.512905 2.172158 1.092951 48 H 5.862219 4.242326 2.829669 2.174795 1.092825 16 17 18 19 20 16 C 0.000000 17 C 2.433990 0.000000 18 C 2.227958 1.371918 0.000000 19 C 7.738097 6.610338 5.699570 0.000000 20 C 3.595101 2.535311 1.469473 4.230222 0.000000 21 C 4.720950 3.030216 2.503320 3.717921 1.403063 22 C 5.976921 4.406921 3.774379 2.452473 2.424434 23 C 6.325162 5.206318 4.270369 1.429220 2.801005 24 C 5.541722 4.942191 3.763682 2.453269 2.424727 25 C 4.158382 3.761919 2.486129 3.719148 1.402614 26 C 3.863687 6.244729 5.747977 10.276411 6.751561 27 C 4.866574 7.231468 6.542634 10.509495 7.356163 28 C 6.125100 8.527847 7.898548 11.844595 8.738354 29 C 6.581686 8.993218 8.549512 12.895105 9.539083 30 C 5.882728 8.227861 7.965071 12.716084 9.089392 31 C 4.540745 6.864575 6.611196 11.475488 7.759799 32 H 6.746056 7.898444 6.993871 8.771092 7.061793 33 H 5.723168 7.624130 7.194013 11.223190 8.039839 34 H 2.424647 4.168860 3.148544 7.083675 3.757434 35 H 2.119629 4.261105 4.329059 9.799684 5.698851 36 H 3.493372 1.080609 2.214935 6.603887 2.938100 37 H 4.827379 2.745079 2.730191 4.583714 2.163014 38 H 6.865217 5.071676 4.649078 2.673988 3.408182 39 H 6.184059 5.881071 4.633437 2.675901 3.408469 40 H 3.778588 4.030655 2.685157 4.594238 2.151753 41 H 4.876536 7.121942 6.258687 9.744186 6.886878 42 H 7.646885 10.061191 9.626960 13.912365 10.610138 43 H 6.532077 8.792841 8.670000 13.610525 9.868167 44 H 3.376162 5.128313 4.983291 9.843086 6.095859 45 H 2.546102 3.906928 3.503752 8.087063 4.440904 46 H 2.765701 4.802768 4.201686 8.597515 5.103843 47 H 2.694662 4.491314 4.412354 9.460733 5.603985 48 H 3.437032 5.711256 5.412552 10.259310 6.539687 21 22 23 24 25 21 C 0.000000 22 C 1.385002 0.000000 23 C 2.411987 1.402957 0.000000 24 C 2.790120 2.427839 1.401822 0.000000 25 C 2.415829 2.790116 2.411864 1.385936 0.000000 26 C 8.021452 9.061090 9.016879 7.910319 6.701868 27 C 8.686274 9.592694 9.348274 8.127454 7.044271 28 C 10.070980 10.976986 10.708126 9.466009 8.408059 29 C 10.834054 11.839023 11.696875 10.510470 9.372166 30 C 10.318053 11.422542 11.443528 10.352324 9.125716 31 C 8.963155 10.091876 10.174332 9.135158 7.876465 32 H 7.823041 8.257460 7.984556 7.230756 6.739482 33 H 9.055141 10.009616 10.060331 9.155818 8.108126 34 H 5.086203 5.980415 5.829214 4.714113 3.521026 35 H 6.797750 8.067949 8.399418 7.544008 6.169521 36 H 2.933037 4.251900 5.272377 5.283263 4.286783 37 H 1.085205 2.133412 3.390393 3.875064 3.404189 38 H 2.147593 1.084776 2.158973 3.410051 3.874857 39 H 3.875026 3.410430 2.158137 1.084917 2.148457 40 H 3.397256 3.874319 3.395787 2.143684 1.084228 41 H 8.236027 9.028592 8.652671 7.378784 6.395603 42 H 11.911842 12.905460 12.734280 11.527472 10.411395 43 H 11.049641 12.205779 12.309921 11.265197 10.006596 44 H 7.054921 8.210599 8.525699 7.752908 6.520370 45 H 5.377924 6.477437 6.778703 6.062861 4.874631 46 H 6.460881 7.449865 7.330437 6.172907 4.941421 47 H 6.802672 7.960378 8.116151 7.149749 5.836467 48 H 7.844927 8.949363 8.951583 7.838972 6.555685 26 27 28 29 30 26 C 0.000000 27 C 1.396147 0.000000 28 C 2.411231 1.387003 0.000000 29 C 2.828970 2.430095 1.386810 0.000000 30 C 2.445915 2.787270 2.383890 1.391090 0.000000 31 C 1.396554 2.380819 2.725073 2.396198 1.385606 32 H 5.642697 5.647312 6.471476 7.222660 7.219075 33 H 3.114671 3.625821 4.030774 4.024199 3.557313 34 H 3.199235 3.617313 5.003390 5.884696 5.640214 35 H 2.773779 4.046588 5.008340 5.070373 4.123616 36 H 7.300027 8.308264 9.599681 10.035157 9.225702 37 H 8.323714 9.130138 10.501739 11.150682 10.509979 38 H 10.038383 10.615926 12.001986 12.833892 12.370924 39 H 8.134539 8.166465 9.450537 10.587677 10.571551 40 H 5.884918 6.109883 7.451662 8.465859 8.311976 41 H 2.147111 1.082709 2.148716 3.405861 3.869898 42 H 3.913007 3.406187 2.148084 1.084254 2.165125 43 H 3.412808 3.871178 3.381996 2.164971 1.084461 44 H 2.741113 3.996739 4.935748 4.986499 4.046045 45 H 3.463611 4.495928 5.720703 6.139338 5.430936 46 H 3.322550 3.641245 4.728597 5.445796 5.238434 47 H 4.014153 4.720860 5.640324 5.976167 5.435271 48 H 2.673203 3.186410 3.929914 4.251503 3.875567 31 32 33 34 35 31 C 0.000000 32 H 6.477775 0.000000 33 H 3.065277 4.165197 0.000000 34 H 4.437965 4.985772 4.926279 0.000000 35 H 2.853429 7.127725 4.789327 3.484749 0.000000 36 H 7.864280 8.699839 8.554480 5.210309 5.205505 37 H 9.131767 8.284382 9.239736 5.614087 6.808669 38 H 11.024547 9.007811 10.851147 7.003627 8.935881 39 H 9.431816 7.283968 9.424557 5.005748 8.084085 40 H 7.121890 6.389501 7.519629 2.739521 5.629527 41 H 3.369025 5.316609 4.189921 3.177235 4.520853 42 H 3.390700 8.005452 4.791858 6.939010 6.078126 43 H 2.136012 8.000476 4.067678 6.560641 4.598752 44 H 2.798796 5.159653 2.710606 3.626513 2.564111 45 H 4.102506 4.589402 3.802522 2.534645 3.025256 46 H 4.262347 7.404031 6.215924 2.667437 3.063211 47 H 4.455486 8.589405 6.821896 3.895013 2.516177 48 H 3.091825 7.890579 5.713670 3.763199 2.478031 36 37 38 39 40 36 H 0.000000 37 H 2.318649 0.000000 38 H 4.714225 2.458276 0.000000 39 H 6.296688 4.959932 4.305423 0.000000 40 H 4.756768 4.300230 4.959071 2.474381 0.000000 41 H 8.198989 8.791156 10.074247 7.315875 5.414816 42 H 11.099374 12.234351 13.905447 11.563079 9.484987 43 H 9.742106 11.158137 13.122420 11.536686 9.235051 44 H 6.022408 7.065561 9.016516 8.270242 6.082765 45 H 4.815180 5.480155 7.295747 6.637595 4.567915 46 H 5.812660 6.894405 8.475325 6.400249 4.061347 47 H 5.380503 6.987059 8.890307 7.568468 5.177065 48 H 6.707227 8.122348 9.938671 8.105808 5.717753 41 42 43 44 45 41 H 0.000000 42 H 4.290809 0.000000 43 H 4.953879 2.524352 0.000000 44 H 4.484580 5.986897 4.520330 0.000000 45 H 4.574259 7.198340 6.078607 1.771982 0.000000 46 H 3.467575 6.401776 6.079622 4.760853 4.402456 47 H 4.875997 6.891808 6.024401 4.911086 4.823564 48 H 3.538225 5.149146 4.578980 4.416518 4.738946 46 47 48 46 H 0.000000 47 H 1.775895 0.000000 48 H 1.774466 1.771295 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301755 0.0727301 0.0657454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.8188546919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.032749 -0.013291 0.017532 Rot= 1.000000 0.000540 0.000359 -0.000619 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2629 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3311 1949. Error on total polarization charges = 0.00852 SCF Done: E(RAPF) = -1794.20508021 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000741823 -0.000366203 -0.000408427 2 9 -0.000031718 -0.000479964 -0.000154777 3 9 0.000650887 -0.000240670 -0.000357206 4 8 0.002072152 0.001910584 -0.002558941 5 7 0.002204342 0.000549866 0.000866974 6 7 -0.000347896 -0.001035722 0.000993785 7 7 0.000576383 0.001128950 -0.000521727 8 7 -0.000793727 -0.000850585 0.000898320 9 7 -0.000091021 -0.000146104 0.000125225 10 6 -0.001995536 -0.000129853 -0.001261347 11 6 -0.000027417 -0.000356846 0.000414618 12 6 -0.000290752 -0.000137948 -0.000355154 13 6 -0.000213598 0.000169991 0.000115452 14 6 0.000473576 0.000010975 -0.000441326 15 6 -0.000217110 -0.000006859 -0.000076732 16 6 -0.002041064 0.000962728 0.000118586 17 6 0.000387990 0.000030400 -0.000154574 18 6 0.000140286 -0.000238018 0.000703317 19 6 0.000318891 0.000228858 -0.000172661 20 6 0.000171746 -0.000089871 -0.000007343 21 6 -0.000103572 0.000077755 -0.000241808 22 6 0.000333428 -0.000179631 0.000069164 23 6 -0.000430139 0.000030174 0.000035145 24 6 0.000277728 -0.000175219 0.000202446 25 6 -0.000382793 0.000233146 0.000071728 26 6 -0.000016074 -0.000342130 0.000243604 27 6 -0.000093162 -0.000171325 0.000082315 28 6 -0.000982097 0.000363042 0.000690535 29 6 0.000377416 -0.000126038 -0.000252876 30 6 -0.000080981 -0.000018356 0.000097284 31 6 -0.000372829 0.000008998 0.000175915 32 1 -0.000181225 -0.000053552 -0.000076182 33 1 0.000245549 0.000205731 0.000052478 34 1 -0.000511347 -0.001065130 0.001434666 35 1 -0.000117375 0.000133633 -0.000138858 36 1 -0.000006562 0.000048073 -0.000089727 37 1 0.000018900 -0.000041857 -0.000012969 38 1 0.000003043 0.000001923 -0.000067618 39 1 -0.000081018 0.000027693 0.000028028 40 1 0.000082074 -0.000108539 0.000043446 41 1 0.000068865 -0.000041164 0.000035881 42 1 -0.000094384 0.000033350 0.000040816 43 1 0.000029344 0.000005457 -0.000042033 44 1 0.000315054 0.000240816 0.000006949 45 1 0.000164700 0.000040493 -0.000187257 46 1 -0.000052204 -0.000000057 -0.000012505 47 1 -0.000076760 -0.000078191 -0.000011514 48 1 -0.000021817 0.000037198 0.000056887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558941 RMS 0.000577781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002148402 RMS 0.000462133 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= -1.34D-04 DEPred=-2.55D-04 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D-01 5.5806D-01 Trust test= 5.25D-01 RLast= 1.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00222 0.00251 0.00313 0.00491 0.00733 Eigenvalues --- 0.01082 0.01167 0.01269 0.01357 0.01479 Eigenvalues --- 0.01690 0.01694 0.01705 0.01714 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 0.04183 0.04373 Eigenvalues --- 0.04654 0.05150 0.05388 0.05571 0.05610 Eigenvalues --- 0.05832 0.06513 0.07210 0.09566 0.12753 Eigenvalues --- 0.15404 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 0.16405 Eigenvalues --- 0.17277 0.17589 0.18593 0.21986 0.22104 Eigenvalues --- 0.22369 0.22861 0.23432 0.23529 0.23670 Eigenvalues --- 0.23816 0.24492 0.24524 0.24721 0.24992 Eigenvalues --- 0.24997 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25947 0.27233 0.29026 0.29185 Eigenvalues --- 0.30429 0.31126 0.33064 0.33807 0.34396 Eigenvalues --- 0.34490 0.34517 0.34547 0.34580 0.34769 Eigenvalues --- 0.35330 0.35414 0.35422 0.35450 0.35485 Eigenvalues --- 0.35499 0.35666 0.35794 0.35827 0.35918 Eigenvalues --- 0.36036 0.38724 0.40971 0.41599 0.42344 Eigenvalues --- 0.42855 0.43074 0.44816 0.45363 0.45600 Eigenvalues --- 0.46622 0.46626 0.46885 0.46894 0.47445 Eigenvalues --- 0.47688 0.48011 0.48128 0.48903 0.51733 Eigenvalues --- 0.52290 0.53613 0.54192 0.56440 0.58951 Eigenvalues --- 0.61915 0.63871 1.26088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.28198396D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93194 0.06806 Iteration 1 RMS(Cart)= 0.04671593 RMS(Int)= 0.00042826 Iteration 2 RMS(Cart)= 0.00073868 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28867 -0.00079 0.00009 -0.00235 -0.00226 3.28641 R2 3.24116 0.00016 0.00014 -0.00094 -0.00081 3.24036 R3 2.56148 -0.00019 0.00016 -0.00158 -0.00143 2.56006 R4 2.53692 0.00078 -0.00032 0.00358 0.00326 2.54018 R5 2.64934 0.00055 -0.00029 0.00326 0.00297 2.65231 R6 1.84296 0.00182 -0.00015 0.00354 0.00339 1.84635 R7 2.55317 -0.00096 -0.00016 0.00018 0.00002 2.55319 R8 2.54492 0.00019 0.00029 -0.00225 -0.00195 2.54297 R9 2.72969 0.00056 -0.00033 0.00371 0.00338 2.73308 R10 2.49731 -0.00001 -0.00003 0.00025 0.00022 2.49753 R11 2.56670 0.00001 -0.00004 0.00038 0.00034 2.56704 R12 2.49687 -0.00065 -0.00041 0.00278 0.00237 2.49924 R13 2.46366 0.00096 -0.00007 0.00159 0.00152 2.46518 R14 2.60513 0.00024 -0.00006 0.00083 0.00077 2.60590 R15 2.19765 0.00007 -0.00006 0.00057 0.00050 2.19815 R16 2.04456 -0.00020 -0.00007 0.00021 0.00014 2.04470 R17 2.04305 -0.00011 0.00003 -0.00041 -0.00039 2.04266 R18 2.93779 0.00029 0.00002 0.00053 0.00055 2.93835 R19 2.06218 -0.00010 0.00011 -0.00109 -0.00098 2.06120 R20 2.06247 -0.00021 0.00005 -0.00087 -0.00082 2.06165 R21 2.95851 0.00152 0.00018 0.00233 0.00251 2.96102 R22 2.88330 -0.00089 -0.00013 -0.00091 -0.00103 2.88227 R23 2.89931 0.00007 -0.00000 0.00016 0.00016 2.89948 R24 2.84145 0.00137 0.00003 0.00259 0.00262 2.84407 R25 2.06645 0.00020 0.00009 -0.00036 -0.00027 2.06618 R26 2.06421 -0.00004 -0.00003 0.00019 0.00016 2.06438 R27 2.06538 0.00010 0.00006 -0.00027 -0.00021 2.06516 R28 2.06514 -0.00004 -0.00001 -0.00003 -0.00004 2.06510 R29 2.59255 -0.00042 -0.00003 -0.00039 -0.00042 2.59213 R30 2.04206 -0.00008 -0.00004 0.00016 0.00012 2.04218 R31 2.77690 0.00018 0.00002 0.00018 0.00020 2.77710 R32 2.70083 0.00009 0.00012 -0.00089 -0.00077 2.70007 R33 2.65140 -0.00011 -0.00013 0.00098 0.00085 2.65225 R34 2.65056 -0.00015 -0.00016 0.00112 0.00096 2.65152 R35 2.61727 0.00021 0.00002 0.00015 0.00016 2.61744 R36 2.05074 -0.00004 0.00004 -0.00042 -0.00038 2.05036 R37 2.65121 -0.00027 -0.00013 0.00069 0.00056 2.65177 R38 2.04993 -0.00007 0.00001 -0.00020 -0.00019 2.04974 R39 2.64906 -0.00016 -0.00011 0.00067 0.00057 2.64963 R40 2.61904 0.00024 0.00003 0.00007 0.00011 2.61914 R41 2.05020 -0.00009 -0.00001 -0.00012 -0.00013 2.05007 R42 2.04889 -0.00003 0.00000 -0.00009 -0.00009 2.04881 R43 2.63834 -0.00032 -0.00008 0.00019 0.00011 2.63845 R44 2.63910 -0.00007 -0.00001 0.00001 -0.00000 2.63910 R45 2.62106 -0.00021 0.00001 -0.00042 -0.00041 2.62065 R46 2.04602 0.00009 0.00001 0.00008 0.00009 2.04611 R47 2.62069 -0.00009 0.00001 -0.00023 -0.00022 2.62047 R48 2.62878 0.00018 0.00002 0.00014 0.00015 2.62893 R49 2.04894 -0.00004 -0.00001 0.00002 0.00001 2.04895 R50 2.61842 0.00004 -0.00003 0.00035 0.00031 2.61873 R51 2.04933 -0.00000 0.00001 -0.00011 -0.00010 2.04924 A1 1.56309 0.00054 -0.00004 0.00170 0.00166 1.56474 A2 1.85924 -0.00008 0.00047 -0.00431 -0.00384 1.85540 A3 1.91092 0.00081 0.00016 0.00074 0.00090 1.91182 A4 2.10646 -0.00029 -0.00041 0.00275 0.00234 2.10880 A5 2.26499 -0.00052 0.00024 -0.00335 -0.00311 2.26188 A6 1.79110 -0.00147 -0.00048 -0.00010 -0.00058 1.79052 A7 1.78822 -0.00127 -0.00031 -0.00089 -0.00120 1.78702 A8 1.95991 0.00081 0.00019 0.00086 0.00105 1.96096 A9 2.00652 0.00165 0.00055 0.00016 0.00071 2.00723 A10 2.12384 -0.00087 -0.00027 -0.00033 -0.00060 2.12324 A11 2.15281 -0.00078 -0.00028 0.00016 -0.00012 2.15268 A12 1.92801 0.00028 0.00008 0.00010 0.00018 1.92819 A13 2.14480 0.00016 0.00009 0.00008 0.00017 2.14497 A14 2.21034 -0.00044 -0.00017 -0.00022 -0.00040 2.20994 A15 1.96610 0.00081 0.00020 0.00073 0.00093 1.96703 A16 1.90404 -0.00045 0.00022 -0.00282 -0.00260 1.90144 A17 1.85660 -0.00034 -0.00038 0.00067 0.00029 1.85689 A18 1.92621 0.00015 -0.00013 0.00349 0.00336 1.92957 A19 1.91388 -0.00036 -0.00008 -0.00137 -0.00145 1.91243 A20 1.89460 0.00016 0.00017 -0.00089 -0.00073 1.89387 A21 1.92055 -0.00069 0.00016 -0.00187 -0.00172 1.91883 A22 1.91859 0.00168 0.00042 0.00669 0.00711 1.92571 A23 1.87329 -0.00063 -0.00041 -0.00153 -0.00194 1.87135 A24 1.90722 -0.00009 0.00022 -0.00060 -0.00038 1.90684 A25 1.91320 0.00108 -0.00003 0.00177 0.00173 1.91493 A26 1.93085 -0.00136 -0.00037 -0.00448 -0.00485 1.92600 A27 1.94422 -0.00043 -0.00006 0.00204 0.00195 1.94617 A28 1.92133 0.00215 0.00059 0.00802 0.00860 1.92993 A29 1.88858 -0.00071 -0.00029 -0.00373 -0.00401 1.88457 A30 1.91267 -0.00084 -0.00005 0.00098 0.00089 1.91356 A31 1.90473 0.00039 -0.00003 -0.00351 -0.00354 1.90119 A32 1.89134 -0.00057 -0.00017 -0.00415 -0.00430 1.88703 A33 1.92271 0.00005 -0.00020 0.00193 0.00173 1.92444 A34 1.92709 0.00005 0.00022 -0.00163 -0.00141 1.92568 A35 1.93088 -0.00009 -0.00006 0.00006 0.00000 1.93088 A36 1.89740 -0.00004 0.00007 -0.00064 -0.00058 1.89683 A37 1.89532 0.00003 -0.00012 0.00113 0.00101 1.89634 A38 1.88958 0.00000 0.00009 -0.00087 -0.00078 1.88880 A39 1.98248 -0.00090 -0.00008 -0.00155 -0.00166 1.98082 A40 2.13831 -0.00042 -0.00023 0.00067 0.00041 2.13872 A41 2.16230 0.00132 0.00031 0.00072 0.00100 2.16330 A42 1.92767 0.00017 0.00006 -0.00029 -0.00024 1.92744 A43 2.10802 -0.00015 0.00009 -0.00117 -0.00108 2.10695 A44 2.24719 -0.00003 -0.00016 0.00145 0.00129 2.24848 A45 1.99154 -0.00062 -0.00012 -0.00070 -0.00082 1.99072 A46 2.08740 0.00047 0.00005 0.00087 0.00093 2.08832 A47 2.20414 0.00015 0.00007 -0.00016 -0.00009 2.20405 A48 2.11607 -0.00014 0.00009 -0.00115 -0.00106 2.11501 A49 2.09245 0.00028 0.00003 0.00049 0.00052 2.09297 A50 2.07466 -0.00014 -0.00012 0.00066 0.00054 2.07520 A51 2.10866 0.00007 0.00007 -0.00038 -0.00031 2.10835 A52 2.09810 -0.00003 -0.00015 0.00117 0.00102 2.09912 A53 2.07626 -0.00004 0.00008 -0.00077 -0.00069 2.07557 A54 2.09085 0.00002 0.00013 -0.00108 -0.00095 2.08990 A55 2.10008 -0.00002 0.00015 -0.00129 -0.00115 2.09893 A56 2.09221 -0.00000 -0.00028 0.00238 0.00210 2.09431 A57 2.09397 0.00008 0.00010 -0.00064 -0.00054 2.09344 A58 2.09648 -0.00006 0.00017 -0.00164 -0.00146 2.09502 A59 2.09273 -0.00002 -0.00028 0.00228 0.00200 2.09472 A60 2.09093 -0.00000 0.00021 -0.00176 -0.00156 2.08937 A61 2.09232 0.00001 -0.00027 0.00235 0.00207 2.09440 A62 2.09992 -0.00000 0.00007 -0.00059 -0.00052 2.09941 A63 2.10848 0.00007 -0.00001 0.00031 0.00030 2.10878 A64 2.08169 0.00009 -0.00017 0.00184 0.00167 2.08336 A65 2.09299 -0.00016 0.00018 -0.00215 -0.00197 2.09102 A66 2.10046 -0.00025 -0.00018 0.00091 0.00072 2.10118 A67 2.14104 -0.00001 0.00006 -0.00044 -0.00040 2.14064 A68 2.04156 0.00026 0.00012 -0.00032 -0.00022 2.04134 A69 2.09576 -0.00014 -0.00001 -0.00045 -0.00046 2.09530 A70 2.08562 0.00007 -0.00013 0.00138 0.00125 2.08687 A71 2.10180 0.00007 0.00014 -0.00093 -0.00079 2.10101 A72 2.07153 -0.00017 0.00012 -0.00147 -0.00135 2.07018 A73 2.07630 -0.00001 -0.00002 0.00017 0.00015 2.07645 A74 2.13536 0.00018 -0.00010 0.00130 0.00120 2.13656 A75 2.06336 -0.00010 0.00009 -0.00098 -0.00089 2.06247 A76 2.09892 0.00015 -0.00018 0.00209 0.00190 2.10082 A77 2.12091 -0.00005 0.00009 -0.00111 -0.00101 2.11990 A78 2.08222 -0.00004 -0.00001 0.00011 0.00010 2.08232 A79 2.12036 -0.00003 0.00011 -0.00117 -0.00106 2.11930 A80 2.08060 0.00007 -0.00010 0.00106 0.00096 2.08156 A81 2.08363 -0.00006 0.00009 -0.00097 -0.00088 2.08275 A82 2.05144 0.00022 -0.00001 0.00065 0.00063 2.05207 A83 2.14811 -0.00016 -0.00009 0.00034 0.00025 2.14837 A84 3.14386 -0.00027 -0.00028 -0.00822 -0.00850 3.13535 A85 3.13874 0.00027 0.00040 0.00725 0.00765 3.14639 D1 -0.00292 0.00017 0.00016 0.00707 0.00723 0.00431 D2 3.12460 -0.00015 -0.00046 -0.00539 -0.00584 3.11876 D3 0.00890 -0.00012 -0.00011 -0.00487 -0.00498 0.00392 D4 -3.10882 -0.00005 0.00014 -0.00416 -0.00403 -3.11285 D5 1.22717 0.00022 -0.00290 0.03647 0.03357 1.26074 D6 -0.87417 -0.00029 -0.00355 0.03414 0.03060 -0.84357 D7 -2.97518 0.00076 -0.00309 0.03664 0.03355 -2.94163 D8 0.00374 -0.00004 0.00003 -0.00175 -0.00172 0.00202 D9 3.10598 0.00003 0.00000 0.00166 0.00167 3.10765 D10 -0.00429 -0.00003 -0.00013 0.00093 0.00080 -0.00349 D11 -3.13699 0.00009 -0.00033 0.00556 0.00523 -3.13176 D12 -3.10184 -0.00011 -0.00008 -0.00308 -0.00315 -3.10500 D13 0.04864 0.00000 -0.00027 0.00155 0.00128 0.04991 D14 -1.58851 0.00026 -0.00046 0.01098 0.01052 -1.57799 D15 2.54934 -0.00015 -0.00059 0.00805 0.00747 2.55680 D16 0.50880 0.00007 -0.00069 0.01017 0.00947 0.51828 D17 1.50480 0.00038 -0.00050 0.01531 0.01481 1.51961 D18 -0.64054 -0.00003 -0.00063 0.01238 0.01175 -0.62878 D19 -2.68107 0.00019 -0.00074 0.01450 0.01376 -2.66731 D20 -0.00213 0.00009 0.00007 0.00208 0.00216 0.00003 D21 3.13265 0.00001 0.00001 0.00031 0.00032 3.13297 D22 -0.00033 -0.00010 -0.00015 -0.00155 -0.00170 -0.00203 D23 -3.13498 -0.00002 -0.00008 0.00026 0.00017 -3.13481 D24 0.00275 0.00007 0.00016 0.00031 0.00048 0.00323 D25 3.13504 -0.00004 0.00037 -0.00452 -0.00415 3.13089 D26 -0.00397 -0.00018 -0.00017 -0.00720 -0.00737 -0.01134 D27 -3.13127 0.00017 0.00047 0.00545 0.00592 -3.12535 D28 0.01119 0.00008 0.00009 0.00336 0.00345 0.01464 D29 3.13798 0.00008 -0.00005 0.00431 0.00425 -3.14095 D30 0.92517 -0.00086 -0.00361 0.00312 -0.00049 0.92468 D31 3.03335 0.00072 -0.00285 0.00983 0.00699 3.04034 D32 -1.13113 -0.00033 -0.00318 0.00504 0.00186 -1.12927 D33 3.05806 -0.00077 -0.00328 0.00253 -0.00075 3.05731 D34 -1.11694 0.00081 -0.00251 0.00924 0.00672 -1.11022 D35 1.00176 -0.00024 -0.00285 0.00445 0.00160 1.00336 D36 -1.13883 -0.00070 -0.00320 0.00273 -0.00047 -1.13930 D37 0.96936 0.00088 -0.00244 0.00944 0.00700 0.97636 D38 3.08806 -0.00018 -0.00277 0.00465 0.00188 3.08994 D39 -1.05088 0.00024 0.00105 0.02189 0.02293 -1.02795 D40 1.07456 0.00036 0.00135 0.03001 0.03138 1.10594 D41 3.13854 0.00048 0.00131 0.02737 0.02868 -3.11596 D42 3.12293 0.00011 0.00045 0.02040 0.02083 -3.13942 D43 -1.03481 0.00023 0.00075 0.02852 0.02928 -1.00554 D44 1.02917 0.00035 0.00071 0.02588 0.02658 1.05575 D45 1.01496 -0.00032 0.00057 0.02141 0.02198 1.03693 D46 3.14040 -0.00020 0.00088 0.02954 0.03042 -3.11237 D47 -1.07881 -0.00008 0.00084 0.02690 0.02773 -1.05108 D48 -0.00439 0.00023 -0.00150 -0.03059 -0.03208 -0.03648 D49 -3.12839 0.00003 -0.00136 -0.04073 -0.04208 3.11272 D50 2.08115 -0.00036 -0.00157 -0.03274 -0.03431 2.04684 D51 -1.04284 -0.00056 -0.00143 -0.04288 -0.04431 -1.08715 D52 -2.09761 -0.00064 -0.00155 -0.03519 -0.03674 -2.13435 D53 1.06158 -0.00083 -0.00141 -0.04533 -0.04674 1.01484 D54 1.00091 0.00091 -0.00011 0.00983 0.00972 1.01063 D55 3.09685 0.00093 -0.00001 0.00923 0.00921 3.10607 D56 -1.09487 0.00091 0.00021 0.00713 0.00733 -1.08754 D57 -1.12955 -0.00094 -0.00078 -0.00233 -0.00311 -1.13265 D58 0.96640 -0.00092 -0.00068 -0.00293 -0.00362 0.96278 D59 3.05786 -0.00094 -0.00047 -0.00503 -0.00550 3.05236 D60 3.08510 0.00002 -0.00053 0.00421 0.00368 3.08878 D61 -1.10214 0.00003 -0.00043 0.00360 0.00317 -1.09897 D62 0.98932 0.00001 -0.00021 0.00150 0.00129 0.99061 D63 2.37590 -0.00002 -0.00145 0.00688 0.00542 2.38132 D64 -0.78122 -0.00040 -0.00215 -0.00689 -0.00905 -0.79028 D65 -1.76320 0.00030 -0.00117 0.01537 0.01421 -1.74899 D66 1.36286 -0.00008 -0.00186 0.00160 -0.00026 1.36260 D67 0.31362 -0.00006 -0.00134 0.00925 0.00792 0.32154 D68 -2.84350 -0.00044 -0.00203 -0.00452 -0.00655 -2.85006 D69 -0.01316 0.00006 0.00004 0.00202 0.00205 -0.01111 D70 -3.13878 0.00006 0.00019 0.00098 0.00118 -3.13761 D71 3.10213 -0.00001 -0.00023 0.00119 0.00096 3.10310 D72 -0.02349 -0.00001 -0.00007 0.00016 0.00009 -0.02340 D73 2.85828 0.00000 -0.00008 0.00073 0.00065 2.85893 D74 -0.28536 -0.00000 -0.00019 0.00159 0.00139 -0.28397 D75 -0.30007 -0.00001 -0.00025 0.00180 0.00155 -0.29852 D76 2.83947 -0.00001 -0.00036 0.00266 0.00230 2.84176 D77 3.12742 0.00002 -0.00015 0.00195 0.00180 3.12922 D78 -0.03401 0.00002 -0.00035 0.00351 0.00317 -0.03085 D79 -0.01214 0.00002 -0.00004 0.00110 0.00106 -0.01108 D80 3.10961 0.00002 -0.00024 0.00267 0.00243 3.11204 D81 -3.13077 -0.00002 0.00017 -0.00202 -0.00184 -3.13262 D82 0.00296 -0.00003 0.00024 -0.00302 -0.00278 0.00018 D83 0.00881 -0.00002 0.00006 -0.00118 -0.00112 0.00769 D84 -3.14064 -0.00004 0.00013 -0.00218 -0.00206 3.14049 D85 0.00680 -0.00000 -0.00003 0.00008 0.00005 0.00685 D86 3.13865 -0.00001 -0.00008 0.00032 0.00023 3.13888 D87 -3.11519 -0.00000 0.00017 -0.00149 -0.00132 -3.11651 D88 0.01666 -0.00001 0.00011 -0.00125 -0.00114 0.01552 D89 3.14056 -0.00003 0.00007 -0.00143 -0.00136 3.13921 D90 0.00199 -0.00002 0.00008 -0.00119 -0.00112 0.00087 D91 0.00867 -0.00002 0.00012 -0.00165 -0.00152 0.00715 D92 -3.12990 -0.00001 0.00013 -0.00141 -0.00128 -3.13118 D93 3.13935 0.00003 -0.00005 0.00135 0.00130 3.14065 D94 0.00139 0.00002 -0.00014 0.00190 0.00176 0.00315 D95 -0.00526 0.00002 -0.00006 0.00112 0.00106 -0.00420 D96 3.13996 0.00001 -0.00014 0.00166 0.00152 3.14148 D97 -0.00022 -0.00000 -0.00001 0.00008 0.00007 -0.00015 D98 -3.13390 0.00001 -0.00008 0.00107 0.00099 -3.13291 D99 3.13773 0.00001 0.00007 -0.00046 -0.00039 3.13734 D100 0.00405 0.00002 0.00001 0.00052 0.00053 0.00458 D101 -3.12654 -0.00003 0.00013 -0.00342 -0.00330 -3.12984 D102 0.01359 -0.00010 -0.00026 -0.00257 -0.00283 0.01076 D103 -0.00157 0.00016 -0.00001 0.00615 0.00614 0.00457 D104 3.13856 0.00008 -0.00040 0.00701 0.00662 -3.13801 D105 -0.01150 -0.00019 -0.00023 -0.00184 -0.00206 -0.01356 D106 3.12542 0.00007 -0.00013 0.00464 0.00451 3.12993 D107 -3.13605 -0.00037 -0.00008 -0.01167 -0.01175 3.13539 D108 0.00087 -0.00012 0.00002 -0.00519 -0.00518 -0.00430 D109 -3.14106 -0.00006 0.00005 -0.00273 -0.00268 3.13945 D110 0.00118 -0.00008 -0.00000 -0.00306 -0.00306 -0.00188 D111 0.00200 0.00001 0.00045 -0.00360 -0.00316 -0.00115 D112 -3.13894 -0.00001 0.00039 -0.00393 -0.00354 3.14071 D113 -3.14093 -0.00006 -0.00005 -0.00173 -0.00178 3.14048 D114 -0.00034 0.00002 -0.00009 0.00123 0.00113 0.00079 D115 0.00001 -0.00003 0.00001 -0.00140 -0.00140 -0.00138 D116 3.14060 0.00004 -0.00004 0.00156 0.00152 -3.14107 D117 -0.00074 0.00007 0.00000 0.00247 0.00248 0.00174 D118 -3.14157 0.00012 0.00003 0.00377 0.00380 -3.13777 D119 -3.14131 -0.00000 0.00005 -0.00053 -0.00048 3.14140 D120 0.00104 0.00004 0.00008 0.00077 0.00085 0.00189 D121 3.13729 0.00025 0.00008 0.00724 0.00733 -3.13857 D122 0.00029 0.00001 -0.00002 0.00088 0.00086 0.00116 D123 -0.00504 0.00021 0.00005 0.00598 0.00603 0.00099 D124 3.14114 -0.00004 -0.00005 -0.00038 -0.00043 3.14071 Item Value Threshold Converged? Maximum Force 0.002148 0.000002 NO RMS Force 0.000462 0.000001 NO Maximum Displacement 0.222961 0.000006 NO RMS Displacement 0.046589 0.000004 NO Predicted change in Energy=-1.678139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970852 7.933786 6.659785 2 9 0 -2.035147 10.770787 2.821809 3 9 0 2.356686 9.474255 -0.083034 4 8 0 1.098188 8.394735 4.418626 5 7 0 1.148309 11.160678 5.100894 6 7 0 2.161270 10.873236 5.947498 7 7 0 2.740469 12.571981 4.573231 8 7 0 -0.482497 7.374223 6.486792 9 7 0 3.741248 4.276422 12.038536 10 6 0 3.089698 11.744080 5.592015 11 6 0 1.512303 12.171206 4.290216 12 6 0 -0.077581 10.393626 5.124503 13 6 0 -0.040726 9.173562 4.161268 14 6 0 -1.339928 8.320119 4.358475 15 6 0 -1.355640 7.097178 3.431997 16 6 0 -1.466334 7.872100 5.789692 17 6 0 -2.194910 7.253050 8.029014 18 6 0 -0.868557 7.025053 7.763756 19 6 0 2.964870 4.747261 11.311481 20 6 0 0.116580 6.447661 8.688845 21 6 0 -0.129032 6.391233 10.069545 22 6 0 0.798779 5.832088 10.932674 23 6 0 2.003446 5.322356 10.424666 24 6 0 2.264972 5.380980 9.048398 25 6 0 1.327163 5.939258 8.194107 26 6 0 0.060946 9.659429 2.719072 27 6 0 1.176831 9.339885 1.943130 28 6 0 1.268501 9.797036 0.637072 29 6 0 0.280507 10.573042 0.050045 30 6 0 -0.839096 10.896080 0.809974 31 6 0 -0.928227 10.438514 2.114985 32 1 0 4.048715 11.787136 6.091184 33 1 0 0.858743 12.580976 3.533009 34 1 0 0.934578 7.942060 5.268882 35 1 0 -2.199120 8.954190 4.123512 36 1 0 -2.752024 7.040114 8.930200 37 1 0 -1.045623 6.802586 10.479281 38 1 0 0.601040 5.795305 11.998540 39 1 0 3.196437 4.986910 8.655998 40 1 0 1.524310 5.978051 7.128705 41 1 0 1.967832 8.735014 2.368348 42 1 0 0.386236 10.912257 -0.974343 43 1 0 -1.644819 11.496782 0.402647 44 1 0 -0.911769 11.051527 4.877505 45 1 0 -0.203173 10.045423 6.150768 46 1 0 -0.475917 6.474981 3.611830 47 1 0 -2.251285 6.496982 3.610549 48 1 0 -1.355761 7.407822 2.384274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863557 0.000000 3 F 8.730482 5.422850 0.000000 4 O 4.668229 4.244201 4.797304 0.000000 5 N 5.459896 3.934544 5.583664 2.849288 0.000000 6 N 5.957046 5.233578 6.193759 3.100090 1.351093 7 N 7.647598 5.396136 5.605712 4.491143 2.192071 8 N 2.556354 5.232540 7.458802 2.795948 4.349424 9 N 9.346634 12.668527 13.261483 9.055898 10.111735 10 C 7.238007 5.906385 6.155940 4.069528 2.085797 11 C 6.608272 4.086782 5.206903 3.801277 1.345681 12 C 4.096209 3.045771 5.821456 2.424100 1.446282 13 C 4.045401 2.884960 4.883862 1.403542 2.499066 14 C 2.846963 2.974970 5.892706 2.439999 3.848543 15 C 3.705055 3.785428 5.638024 2.945907 5.056383 16 C 1.739093 4.187394 7.188275 2.954614 4.257411 17 C 1.714723 6.286095 9.563268 5.018251 5.917817 18 C 2.542478 6.309858 8.830227 4.115096 5.316200 19 C 8.186880 11.548055 12.351087 8.018729 9.110609 20 C 3.982197 7.598781 9.545901 4.794729 6.012519 21 C 4.699136 8.680061 10.897646 6.119884 7.004763 22 C 6.073289 9.909996 11.706336 7.006400 7.907320 23 C 6.762954 10.188184 11.303753 6.806727 7.947316 24 C 6.295724 9.290396 10.007316 5.646140 7.087640 25 C 4.980484 7.969341 9.059094 4.509552 6.071506 26 C 5.262971 2.374717 3.627190 2.358772 3.018142 27 C 6.436398 3.624412 2.348501 2.650957 3.645212 28 C 7.597163 4.078646 1.344206 4.036781 4.669011 29 C 7.824683 3.617185 2.352777 4.949557 5.158436 30 C 6.894915 2.343867 3.609997 4.799184 4.736220 31 C 5.576844 1.354724 4.068383 3.686483 3.707988 32 H 8.027823 6.981057 6.806861 4.797024 3.128175 33 H 6.785197 3.486716 4.997131 4.285588 2.135265 34 H 4.145728 4.775891 5.745696 0.977047 3.230078 35 H 2.840682 2.240836 6.222609 3.357428 4.126638 36 H 2.449759 7.193350 10.642479 6.083867 6.845088 37 H 4.424327 8.681167 11.413852 6.622870 7.261773 38 H 6.770068 10.766490 12.750742 8.028655 8.755813 39 H 7.120703 9.739634 9.859621 5.828485 7.412760 40 H 4.924558 7.361346 8.057635 3.656019 5.577905 41 H 6.591585 4.513739 2.589780 2.252933 3.744632 42 H 8.855577 4.504873 2.597105 5.994072 6.127885 43 H 7.321549 2.555732 4.509827 5.768437 5.476135 44 H 4.139644 2.359382 6.146344 3.362891 2.075027 45 H 3.518261 3.868365 6.763091 2.723716 2.042678 46 H 4.200338 4.637810 5.538168 2.610399 5.177951 47 H 3.446741 4.351349 6.613630 3.933627 5.960572 48 H 4.600560 3.458690 4.913249 3.336832 5.266338 6 7 8 9 10 6 N 0.000000 7 N 2.260490 0.000000 8 N 4.418533 6.408269 0.000000 9 N 9.116744 11.204848 7.632709 0.000000 10 C 1.321634 1.358419 5.714617 9.886761 0.000000 11 C 2.202832 1.322540 5.640498 11.284160 2.089329 12 C 2.433063 3.604239 3.337152 9.990369 3.474759 13 C 3.305797 4.410670 2.973356 10.016818 4.295830 14 C 4.615385 5.896956 2.481863 10.057493 5.732950 15 C 5.740645 6.932099 3.189186 10.392663 6.783834 16 C 4.710756 6.423850 1.304517 8.893585 5.982368 17 C 6.034464 8.036879 2.307701 7.757226 7.350877 18 C 5.223712 7.346627 1.378985 6.861415 6.530962 19 C 8.182032 10.328630 6.485591 1.163212 9.037883 20 C 5.592983 7.831370 2.463016 5.391932 6.817759 21 C 6.505775 8.754722 3.731933 4.829950 7.685146 22 C 7.219525 9.467778 4.877060 3.507300 8.289909 23 C 7.133177 9.345564 5.088902 2.592009 8.110055 24 C 6.308028 8.483143 4.252461 3.512885 7.288059 25 C 5.485173 7.687729 2.872093 4.834507 6.601012 26 C 4.038245 4.370436 4.439957 11.374260 4.666146 27 C 4.399460 4.450713 5.221309 11.581542 4.770071 28 C 5.491435 5.035907 6.569265 12.906782 5.626651 29 C 6.197365 5.523258 7.228162 13.976696 6.322683 30 C 5.949527 5.457476 6.690060 13.815934 6.246795 31 C 4.941875 4.904487 5.357356 12.579835 5.471560 32 H 2.101977 2.152132 6.337365 9.585215 1.082006 33 H 3.231518 2.150125 6.134659 12.231861 3.149137 34 H 3.249167 5.018101 1.952907 8.194053 4.382273 35 H 5.101241 6.139234 3.320871 10.946099 6.157238 36 H 6.908675 8.930409 3.351510 7.711182 8.209536 37 H 6.884142 9.083052 4.072327 5.632665 8.087311 38 H 8.052007 10.277923 5.834929 3.488483 9.089824 39 H 6.561736 8.626134 4.892778 3.499025 7.420156 40 H 5.075806 7.175612 2.527573 5.649495 6.169193 41 H 4.173694 4.492304 4.981711 10.795211 4.550285 42 H 7.145918 6.250814 8.303067 14.987509 7.149664 43 H 6.754294 6.146591 7.440652 14.715204 7.028965 44 H 3.258870 3.967771 4.036910 10.901053 4.123335 45 H 2.513401 4.187737 2.706704 9.138143 3.747084 46 H 5.635134 6.960089 3.012323 9.676131 6.663193 47 H 6.639545 7.921488 3.488687 10.576970 7.744956 48 H 6.088937 6.945442 4.194565 11.357373 6.989624 11 12 13 14 15 11 C 0.000000 12 C 2.526570 0.000000 13 C 3.378519 1.554907 0.000000 14 C 4.792781 2.545535 1.566902 0.000000 15 C 5.891298 3.919768 2.563631 1.534337 0.000000 16 C 5.440865 2.954523 2.525456 1.505019 2.484246 17 C 7.204880 4.773100 4.825799 3.916949 4.675599 18 C 6.649577 4.351849 4.275432 3.673599 4.359654 19 C 10.321001 8.911601 8.930358 8.924174 9.288443 20 C 7.352207 5.320984 5.287176 4.937572 5.497613 21 C 8.336829 6.362015 6.531225 6.148430 6.786750 22 C 9.209549 7.437102 7.597510 7.347412 7.905829 23 C 9.207576 7.624971 7.631552 7.547411 7.958070 24 C 8.325502 6.783150 6.601815 6.605242 6.899140 25 C 7.356073 5.589022 5.347488 5.243467 5.587119 26 C 3.299084 2.518797 1.525232 2.538472 3.013322 27 C 3.692930 3.578415 2.535793 3.634266 3.695926 28 C 4.363665 4.722805 3.810872 4.778495 4.689025 29 C 4.695795 5.090240 4.354754 5.124845 5.118223 30 C 4.389431 4.409935 3.851706 4.413419 4.644726 31 C 3.700005 3.127750 2.564184 3.112932 3.616867 32 H 3.134388 4.461240 5.222918 6.637768 7.633743 33 H 1.080932 2.862526 3.579696 4.865228 5.914874 34 H 4.379181 2.656217 1.922141 2.478940 3.055007 35 H 4.914431 2.752251 2.169842 1.093373 2.153634 36 H 8.126625 5.734284 5.886038 4.953090 5.673039 37 H 8.583099 6.519687 6.822656 6.312986 7.060248 38 H 10.044938 8.298040 8.558465 8.277236 8.883081 39 H 8.573825 7.240388 6.943333 7.082202 7.243261 40 H 6.812660 5.106876 4.633175 4.622047 4.817905 41 H 3.963395 3.811968 2.727855 3.882527 3.854779 42 H 5.528884 6.138406 5.438737 6.175578 6.083157 43 H 5.053262 5.095990 4.700819 5.082590 5.349495 44 H 2.733992 1.090739 2.190539 2.813059 4.233602 45 H 3.305066 1.090980 2.178219 2.735178 4.172774 46 H 6.071260 4.219316 2.788120 2.169914 1.092420 47 H 6.842759 4.711781 3.514817 2.171127 1.092838 48 H 5.877774 4.249426 2.829287 2.174857 1.092805 16 17 18 19 20 16 C 0.000000 17 C 2.434873 0.000000 18 C 2.229743 1.371698 0.000000 19 C 7.738885 6.608849 5.698232 0.000000 20 C 3.597184 2.535155 1.469580 4.228751 0.000000 21 C 4.722127 3.028918 2.503056 3.717160 1.403511 22 C 5.978516 4.405967 3.774283 2.451998 2.424685 23 C 6.326417 5.205086 4.269429 1.428814 2.799938 24 C 5.545042 4.943110 3.764609 2.452142 2.425423 25 C 4.161816 3.762752 2.487034 3.717655 1.403122 26 C 3.867278 6.251002 5.766520 10.314633 6.779140 27 C 4.892520 7.263711 6.589518 10.585617 7.415778 28 C 6.142816 8.550314 7.939807 11.929832 8.796379 29 C 6.579520 8.989659 8.567958 12.960149 9.574680 30 C 5.859648 8.199051 7.958694 12.749893 9.098261 31 C 4.514368 6.835745 6.600296 11.494438 7.761068 32 H 6.770093 7.955876 7.046595 8.830971 7.121764 33 H 5.715952 7.610890 7.193822 11.238660 8.046801 34 H 2.457745 4.229273 3.211946 7.130345 3.820797 35 H 2.117558 4.259911 4.329359 9.799588 5.699773 36 H 3.493993 1.080673 2.215460 6.603828 2.939071 37 H 4.828364 2.743645 2.730370 4.582681 2.163873 38 H 6.865632 5.069467 4.648160 2.675470 3.407984 39 H 6.187201 5.881762 4.634037 2.676312 3.408870 40 H 3.784749 4.033457 2.687995 4.591913 2.153201 41 H 4.923790 7.181070 6.330837 9.842555 6.971929 42 H 7.643739 10.055473 9.645685 13.985635 10.648124 43 H 6.495416 8.744903 8.647825 13.631138 9.861908 44 H 3.353861 5.099694 4.954271 9.806535 6.064601 45 H 2.539544 3.910520 3.488138 8.046116 4.414519 46 H 2.770550 4.803316 4.206571 8.608639 5.111544 47 H 2.693652 4.483040 4.409073 9.464362 5.603419 48 H 3.438699 5.708871 5.415045 10.268469 6.545022 21 22 23 24 25 21 C 0.000000 22 C 1.385088 0.000000 23 C 2.411653 1.403254 0.000000 24 C 2.791882 2.429756 1.402122 0.000000 25 C 2.417034 2.791134 2.411083 1.385992 0.000000 26 C 8.046531 9.091546 9.053160 7.951304 6.739361 27 C 8.742909 9.657094 9.421268 8.206206 7.117695 28 C 10.125420 11.042684 10.787025 9.552220 8.484967 29 C 10.864880 11.881787 11.754615 10.576671 9.428318 30 C 10.321700 11.436595 11.471214 10.388609 9.153589 31 C 8.960705 10.097196 10.189239 9.156823 7.892137 32 H 7.899158 8.334549 8.047085 7.277753 6.784305 33 H 9.056209 10.015295 10.074366 9.178069 8.127587 34 H 5.155841 6.045574 5.881109 4.755399 3.566830 35 H 6.797744 8.068433 8.399781 7.546552 6.172052 36 H 2.932446 4.251756 5.272439 5.285540 4.288762 37 H 1.085004 2.132897 3.389821 3.876651 3.405506 38 H 2.146895 1.084677 2.160440 3.412283 3.875783 39 H 3.876724 3.412675 2.159616 1.084849 2.148138 40 H 3.398941 3.875291 3.394535 2.142497 1.084183 41 H 8.318569 9.118188 8.749387 7.480702 6.493548 42 H 11.944565 12.952041 12.798429 11.600863 10.472657 43 H 11.036900 12.204155 12.323727 11.288867 10.021257 44 H 7.020562 8.175181 8.490752 7.722896 6.492145 45 H 5.358678 6.451569 6.741124 6.020385 4.835055 46 H 6.467568 7.458748 7.341017 6.185918 4.953318 47 H 6.799542 7.959805 8.118785 7.156273 5.841691 48 H 7.848676 8.955452 8.959986 7.850372 6.565738 26 27 28 29 30 26 C 0.000000 27 C 1.396207 0.000000 28 C 2.410777 1.386786 0.000000 29 C 2.829593 2.430605 1.386692 0.000000 30 C 2.446229 2.787427 2.383224 1.391171 0.000000 31 C 1.396553 2.380712 2.724212 2.396479 1.385772 32 H 5.639200 5.607416 6.437191 7.222795 7.250922 33 H 3.135987 3.624026 4.037904 4.061674 3.624425 34 H 3.195954 3.615692 5.000610 5.880998 5.635071 35 H 2.752764 4.037310 4.988992 5.036106 4.074326 36 H 7.304226 8.339304 9.619834 10.026712 9.190530 37 H 8.343075 9.178402 10.544713 11.168881 10.502135 38 H 10.066364 10.677400 12.064092 12.872297 12.380465 39 H 8.179904 8.251654 9.547639 10.666299 10.619035 40 H 5.927803 6.189739 7.536006 8.530440 8.348597 41 H 2.147967 1.082757 2.148086 3.405868 3.870088 42 H 3.913656 3.407204 2.149132 1.084259 2.164599 43 H 3.413404 3.871305 3.381053 2.164371 1.084411 44 H 2.746443 3.987797 4.930374 4.995482 4.071149 45 H 3.463422 4.484017 5.712124 6.142568 5.445373 46 H 3.350514 3.704566 4.788343 5.482024 5.246752 47 H 4.017737 4.755455 5.667522 5.975066 5.402736 48 H 2.681209 3.215820 3.955731 4.259649 3.861775 31 32 33 34 35 31 C 0.000000 32 H 6.511444 0.000000 33 H 3.129569 4.165377 0.000000 34 H 4.432764 5.015839 4.953640 0.000000 35 H 2.802243 7.136719 4.780460 3.486594 0.000000 36 H 7.830869 8.766086 8.536302 5.273498 5.203233 37 H 9.121141 8.369791 9.234018 5.689275 6.808506 38 H 11.026456 9.093149 10.852509 7.071641 8.935072 39 H 9.461379 7.317630 9.454082 5.032044 8.086703 40 H 7.144793 6.418297 7.547889 2.768403 5.634937 41 H 3.369461 5.244524 4.168685 3.179542 4.526822 42 H 3.390603 8.006300 4.829504 6.935461 6.042037 43 H 2.136711 8.053576 4.152405 6.555119 4.540579 44 H 2.829766 5.159509 2.698443 3.637438 2.573830 45 H 4.119195 4.595179 3.795965 2.548792 3.047024 46 H 4.260836 7.405301 6.250656 2.624431 3.062306 47 H 4.418469 8.592396 6.833247 3.871439 2.510721 48 H 3.072523 7.882127 5.743269 3.721831 2.475370 36 37 38 39 40 36 H 0.000000 37 H 2.316868 0.000000 38 H 4.712462 2.456474 0.000000 39 H 6.298811 4.961463 4.308385 0.000000 40 H 4.760293 4.302414 4.959951 2.472042 0.000000 41 H 8.258790 8.865800 10.161231 7.422418 5.518927 42 H 11.087927 12.252556 13.947223 11.651199 9.555155 43 H 9.685399 11.132523 13.115466 11.572985 9.259570 44 H 5.991853 7.032162 8.979175 8.242205 6.061562 45 H 4.822216 5.473732 7.273700 6.589544 4.525934 46 H 5.812495 6.898824 8.482848 6.414372 4.076305 47 H 5.370700 6.980437 8.887435 7.577239 5.186697 48 H 6.703275 8.123523 9.943007 8.118980 5.731377 41 42 43 44 45 41 H 0.000000 42 H 4.291319 0.000000 43 H 4.954048 2.522490 0.000000 44 H 4.467013 5.995694 4.556311 0.000000 45 H 4.553804 7.201806 6.101285 1.770748 0.000000 46 H 3.553294 6.439387 6.073192 4.768298 4.389607 47 H 4.934855 6.890022 5.971301 4.913589 4.820675 48 H 3.578821 5.157124 4.553020 4.437332 4.740451 46 47 48 46 H 0.000000 47 H 1.775504 0.000000 48 H 1.775164 1.770690 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2316965 0.0723977 0.0651743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5377576244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-115556.chk" B after Tr= 0.019533 0.004057 -0.005758 Rot= 1.000000 -0.000087 0.000462 -0.000360 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 1282 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1508. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20503978 A.U. after 10 cycles NFock= 10 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 -0.000054282 0.000496714 -0.000182750 2 9 0.000037015 0.000957907 0.000153061 3 9 -0.000436779 0.000093293 0.000218095 4 8 -0.000685924 -0.000557331 0.001063520 5 7 0.000929030 -0.000297338 0.000953470 6 7 -0.000314421 -0.001195489 0.000759330 7 7 -0.000439649 0.000459936 -0.000625610 8 7 0.000067856 0.000006743 -0.000687929 9 7 -0.000144172 0.000282302 -0.000472195 10 6 -0.002064079 0.000139689 -0.001102718 11 6 0.001282731 0.000627889 0.000394538 12 6 0.001068395 0.000037745 -0.000365356 13 6 -0.000781666 -0.000088019 0.000014262 14 6 0.000182394 0.000046876 0.000501930 15 6 0.000105766 0.000004323 0.000157907 16 6 -0.000170081 -0.000623103 0.000064821 17 6 -0.000020396 -0.000114631 -0.000197128 18 6 0.000526572 -0.000130988 -0.000137925 19 6 0.000229033 -0.000536796 0.000967035 20 6 0.000303027 -0.000061383 0.000018450 21 6 0.000285851 -0.000185419 -0.000586443 22 6 0.000392069 -0.000108195 -0.000484222 23 6 0.000097241 0.000109097 -0.000169418 24 6 -0.000522188 0.000146816 0.000472355 25 6 -0.000567610 0.000209509 0.000177266 26 6 -0.000260153 -0.000801510 -0.000365414 27 6 0.000017705 0.000127805 0.000284729 28 6 0.000300689 0.000051851 -0.000139217 29 6 0.000221781 -0.000144396 -0.000090936 30 6 0.000006536 -0.000056037 0.000159386 31 6 0.000044838 -0.000000859 -0.000124743 32 1 -0.000207653 -0.000044020 -0.000108655 33 1 0.000176362 0.000118450 -0.000230547 34 1 0.000353725 0.000802590 -0.000016438 35 1 0.000199564 -0.000139296 0.000134261 36 1 0.000062849 -0.000009558 -0.000105169 37 1 -0.000086112 0.000103090 -0.000070858 38 1 0.000219909 -0.000084456 0.000015347 39 1 -0.000008254 0.000014249 0.000200121 40 1 -0.000129079 0.000105735 0.000001205 41 1 0.000014826 0.000002745 0.000054383 42 1 0.000052516 -0.000024796 0.000071728 43 1 -0.000056557 -0.000000907 0.000045111 44 1 -0.000354662 0.000370282 -0.000526589 45 1 0.000170760 -0.000007488 0.000034114 46 1 -0.000076294 -0.000002554 -0.000142702 47 1 -0.000118190 -0.000137715 -0.000003878 48 1 0.000149158 0.000036649 0.000020415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064079 RMS 0.000423726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001750310 RMS 0.000402416 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= 4.04D-05 DEPred=-1.68D-04 R=-2.41D-01 Trust test=-2.41D-01 RLast= 1.49D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00205 0.00287 0.00313 0.00608 0.00778 Eigenvalues --- 0.01060 0.01167 0.01252 0.01441 0.01534 Eigenvalues --- 0.01690 0.01702 0.01706 0.01791 0.01798 Eigenvalues --- 0.01999 0.02063 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 --- 0.02502 0.02536 0.02563 0.04176 0.04454 Eigenvalues --- 0.04794 0.05381 0.05422 0.05552 0.05612 Eigenvalues --- 0.05834 0.06545 0.07207 0.09567 0.12609 Eigenvalues --- 0.14926 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 0.16512 Eigenvalues --- 0.17405 0.17676 0.19472 0.21946 0.22090 Eigenvalues --- 0.22305 0.22666 0.23304 0.23515 0.23680 Eigenvalues --- 0.23727 0.24374 0.24626 0.24856 0.24992 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25892 0.27161 0.28053 0.29021 0.29178 Eigenvalues --- 0.30352 0.31403 0.33284 0.33871 0.34416 Eigenvalues --- 0.34487 0.34524 0.34569 0.34716 0.34871 Eigenvalues --- 0.35329 0.35414 0.35420 0.35450 0.35485 Eigenvalues --- 0.35499 0.35666 0.35794 0.35837 0.35917 Eigenvalues --- 0.36038 0.38525 0.41013 0.41593 0.42352 Eigenvalues --- 0.42846 0.43019 0.44441 0.45368 0.45864 Eigenvalues --- 0.46624 0.46638 0.46845 0.46887 0.47452 Eigenvalues --- 0.47698 0.48019 0.48206 0.49000 0.51614 Eigenvalues --- 0.52069 0.53601 0.54168 0.56203 0.59291 Eigenvalues --- 0.62411 0.63976 1.26094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.53803945D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37654 0.33885 0.28461 Iteration 1 RMS(Cart)= 0.08835987 RMS(Int)= 0.00072094 Iteration 2 RMS(Cart)= 0.00219902 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28641 -0.00037 0.00177 -0.00422 -0.00245 3.28396 R2 3.24036 0.00029 0.00107 -0.00162 -0.00055 3.23981 R3 2.56006 0.00028 0.00155 -0.00280 -0.00125 2.55881 R4 2.54018 -0.00049 -0.00336 0.00626 0.00290 2.54308 R5 2.65231 -0.00021 -0.00306 0.00583 0.00277 2.65508 R6 1.84635 -0.00045 -0.00272 0.00538 0.00266 1.84901 R7 2.55319 -0.00110 -0.00068 0.00026 -0.00042 2.55278 R8 2.54297 0.00083 0.00245 -0.00399 -0.00153 2.54143 R9 2.73308 -0.00064 -0.00347 0.00618 0.00271 2.73579 R10 2.49753 -0.00006 -0.00027 0.00047 0.00020 2.49772 R11 2.56704 -0.00011 -0.00039 0.00064 0.00024 2.56728 R12 2.49924 -0.00171 -0.00319 0.00480 0.00162 2.50086 R13 2.46518 -0.00034 -0.00123 0.00236 0.00113 2.46631 R14 2.60590 -0.00042 -0.00072 0.00110 0.00038 2.60628 R15 2.19815 -0.00051 -0.00057 0.00094 0.00037 2.19852 R16 2.04470 -0.00024 -0.00037 0.00036 -0.00001 2.04468 R17 2.04266 0.00010 0.00035 -0.00059 -0.00025 2.04242 R18 2.93835 -0.00035 -0.00026 0.00015 -0.00011 2.93824 R19 2.06120 0.00061 0.00106 -0.00135 -0.00029 2.06091 R20 2.06165 0.00001 0.00074 -0.00148 -0.00074 2.06091 R21 2.96102 -0.00052 -0.00081 0.00163 0.00083 2.96184 R22 2.88227 -0.00019 0.00012 -0.00093 -0.00081 2.88146 R23 2.89948 0.00006 -0.00011 0.00032 0.00021 2.89969 R24 2.84407 -0.00105 -0.00151 0.00222 0.00071 2.84479 R25 2.06618 -0.00027 0.00054 -0.00125 -0.00071 2.06547 R26 2.06438 -0.00008 -0.00024 0.00034 0.00010 2.06447 R27 2.06516 0.00017 0.00037 -0.00045 -0.00009 2.06508 R28 2.06510 -0.00001 -0.00000 -0.00002 -0.00003 2.06508 R29 2.59213 0.00030 0.00015 -0.00018 -0.00003 2.59210 R30 2.04218 -0.00012 -0.00023 0.00027 0.00004 2.04221 R31 2.77710 0.00009 -0.00005 0.00028 0.00023 2.77733 R32 2.70007 0.00047 0.00099 -0.00140 -0.00041 2.69966 R33 2.65225 -0.00051 -0.00109 0.00159 0.00050 2.65275 R34 2.65152 -0.00077 -0.00125 0.00166 0.00041 2.65193 R35 2.61744 0.00026 -0.00003 0.00034 0.00031 2.61775 R36 2.05036 0.00008 0.00041 -0.00070 -0.00029 2.05007 R37 2.65177 -0.00067 -0.00089 0.00101 0.00012 2.65189 R38 2.04974 -0.00002 0.00015 -0.00034 -0.00019 2.04955 R39 2.64963 -0.00044 -0.00080 0.00109 0.00029 2.64991 R40 2.61914 0.00032 0.00006 0.00022 0.00028 2.61943 R41 2.05007 -0.00008 0.00006 -0.00024 -0.00019 2.04988 R42 2.04881 -0.00002 0.00007 -0.00017 -0.00010 2.04871 R43 2.63845 -0.00025 -0.00040 0.00044 0.00004 2.63848 R44 2.63910 0.00035 -0.00006 0.00041 0.00035 2.63945 R45 2.62065 -0.00016 0.00031 -0.00081 -0.00050 2.62014 R46 2.04611 0.00003 -0.00002 0.00010 0.00009 2.04620 R47 2.62047 -0.00025 0.00020 -0.00063 -0.00043 2.62004 R48 2.62893 0.00014 -0.00003 0.00023 0.00021 2.62914 R49 2.04895 -0.00007 -0.00005 0.00000 -0.00005 2.04890 R50 2.61873 -0.00011 -0.00033 0.00057 0.00024 2.61897 R51 2.04924 0.00002 0.00011 -0.00018 -0.00007 2.04917 A1 1.56474 -0.00060 -0.00121 0.00170 0.00049 1.56523 A2 1.85540 -0.00007 0.00436 -0.00855 -0.00419 1.85121 A3 1.91182 0.00073 0.00011 0.00150 0.00161 1.91343 A4 2.10880 -0.00038 -0.00316 0.00523 0.00207 2.11087 A5 2.26188 -0.00034 0.00296 -0.00650 -0.00354 2.25834 A6 1.79052 -0.00158 -0.00164 -0.00038 -0.00202 1.78850 A7 1.78702 -0.00097 -0.00056 -0.00155 -0.00211 1.78491 A8 1.96096 -0.00011 0.00013 0.00003 0.00017 1.96113 A9 2.00723 0.00163 0.00186 0.00037 0.00222 2.00945 A10 2.12324 -0.00084 -0.00075 -0.00063 -0.00138 2.12186 A11 2.15268 -0.00079 -0.00110 0.00025 -0.00085 2.15184 A12 1.92819 0.00020 0.00023 0.00006 0.00029 1.92848 A13 2.14497 0.00017 0.00028 0.00017 0.00045 2.14542 A14 2.20994 -0.00037 -0.00047 -0.00033 -0.00079 2.20915 A15 1.96703 0.00067 0.00025 0.00116 0.00141 1.96845 A16 1.90144 -0.00023 0.00256 -0.00591 -0.00335 1.89809 A17 1.85689 -0.00025 -0.00178 0.00259 0.00081 1.85769 A18 1.92957 -0.00036 -0.00264 0.00444 0.00180 1.93137 A19 1.91243 -0.00009 0.00056 -0.00131 -0.00075 1.91168 A20 1.89387 0.00025 0.00115 -0.00117 -0.00002 1.89385 A21 1.91883 -0.00007 0.00173 -0.00442 -0.00269 1.91613 A22 1.92571 -0.00075 -0.00267 0.00523 0.00256 1.92827 A23 1.87135 0.00041 -0.00052 0.00041 -0.00012 1.87123 A24 1.90684 0.00080 0.00117 0.00024 0.00142 1.90826 A25 1.91493 -0.00078 -0.00121 0.00129 0.00008 1.91501 A26 1.92600 0.00036 0.00148 -0.00278 -0.00131 1.92469 A27 1.94617 0.00034 -0.00146 0.00226 0.00081 1.94699 A28 1.92993 -0.00041 -0.00289 0.00626 0.00337 1.93331 A29 1.88457 0.00002 0.00128 -0.00255 -0.00128 1.88329 A30 1.91356 -0.00046 -0.00078 -0.00093 -0.00170 1.91186 A31 1.90119 -0.00011 0.00207 -0.00445 -0.00239 1.89880 A32 1.88703 0.00065 0.00199 -0.00087 0.00111 1.88814 A33 1.92444 0.00016 -0.00191 0.00405 0.00214 1.92658 A34 1.92568 0.00009 0.00179 -0.00298 -0.00119 1.92449 A35 1.93088 -0.00012 -0.00024 -0.00003 -0.00027 1.93061 A36 1.89683 -0.00009 0.00064 -0.00128 -0.00064 1.89619 A37 1.89634 -0.00010 -0.00113 0.00165 0.00052 1.89686 A38 1.88880 0.00004 0.00087 -0.00147 -0.00060 1.88820 A39 1.98082 0.00070 0.00068 -0.00081 -0.00013 1.98069 A40 2.13872 0.00105 -0.00123 0.00370 0.00246 2.14118 A41 2.16330 -0.00175 0.00066 -0.00332 -0.00267 2.16063 A42 1.92744 0.00035 0.00040 -0.00004 0.00037 1.92781 A43 2.10695 -0.00016 0.00105 -0.00239 -0.00134 2.10560 A44 2.24848 -0.00018 -0.00147 0.00247 0.00100 2.24948 A45 1.99072 -0.00033 0.00001 -0.00095 -0.00094 1.98978 A46 2.08832 0.00019 -0.00037 0.00131 0.00094 2.08926 A47 2.20405 0.00014 0.00035 -0.00035 0.00000 2.20405 A48 2.11501 0.00014 0.00104 -0.00184 -0.00080 2.11421 A49 2.09297 0.00016 -0.00020 0.00084 0.00063 2.09361 A50 2.07520 -0.00030 -0.00084 0.00101 0.00017 2.07537 A51 2.10835 0.00020 0.00048 -0.00054 -0.00005 2.10830 A52 2.09912 -0.00022 -0.00126 0.00191 0.00065 2.09977 A53 2.07557 0.00002 0.00075 -0.00132 -0.00058 2.07499 A54 2.08990 0.00022 0.00115 -0.00182 -0.00067 2.08923 A55 2.09893 0.00013 0.00133 -0.00212 -0.00079 2.09814 A56 2.09431 -0.00035 -0.00248 0.00394 0.00146 2.09578 A57 2.09344 0.00012 0.00077 -0.00119 -0.00043 2.09301 A58 2.09502 0.00040 0.00164 -0.00251 -0.00087 2.09415 A59 2.09472 -0.00052 -0.00241 0.00370 0.00129 2.09602 A60 2.08937 0.00037 0.00183 -0.00286 -0.00103 2.08835 A61 2.09440 -0.00037 -0.00244 0.00387 0.00143 2.09583 A62 2.09941 0.00000 0.00061 -0.00102 -0.00041 2.09900 A63 2.10878 0.00004 -0.00023 0.00053 0.00030 2.10907 A64 2.08336 -0.00018 -0.00174 0.00297 0.00124 2.08460 A65 2.09102 0.00015 0.00197 -0.00351 -0.00154 2.08948 A66 2.10118 -0.00099 -0.00119 0.00050 -0.00068 2.10050 A67 2.14064 0.00090 0.00049 0.00045 0.00095 2.14159 A68 2.04134 0.00009 0.00063 -0.00091 -0.00027 2.04107 A69 2.09530 0.00006 0.00025 -0.00052 -0.00026 2.09504 A70 2.08687 -0.00007 -0.00133 0.00244 0.00111 2.08799 A71 2.10101 0.00001 0.00107 -0.00192 -0.00085 2.10016 A72 2.07018 0.00004 0.00135 -0.00258 -0.00124 2.06894 A73 2.07645 -0.00006 -0.00018 0.00028 0.00009 2.07654 A74 2.13656 0.00002 -0.00116 0.00231 0.00114 2.13771 A75 2.06247 0.00000 0.00093 -0.00185 -0.00091 2.06155 A76 2.10082 -0.00006 -0.00195 0.00372 0.00176 2.10258 A77 2.11990 0.00005 0.00102 -0.00187 -0.00085 2.11905 A78 2.08232 0.00009 -0.00012 0.00043 0.00031 2.08263 A79 2.11930 0.00002 0.00114 -0.00214 -0.00100 2.11830 A80 2.08156 -0.00011 -0.00101 0.00171 0.00070 2.08226 A81 2.08275 0.00058 0.00094 -0.00094 0.00000 2.08275 A82 2.05207 -0.00031 -0.00042 0.00041 -0.00001 2.05206 A83 2.14837 -0.00027 -0.00052 0.00053 0.00001 2.14837 A84 3.13535 0.00049 0.00412 0.00119 0.00531 3.14066 A85 3.14639 -0.00024 -0.00309 0.00271 -0.00039 3.14600 D1 0.00431 -0.00013 -0.00382 0.00672 0.00290 0.00721 D2 3.11876 -0.00024 0.00173 -0.01020 -0.00849 3.11028 D3 0.00392 0.00011 0.00266 -0.00394 -0.00128 0.00264 D4 -3.11285 0.00005 0.00308 -0.00542 -0.00234 -3.11519 D5 1.26074 -0.00005 -0.03304 0.05534 0.02229 1.28303 D6 -0.84357 -0.00052 -0.03390 0.05454 0.02063 -0.82293 D7 -2.94163 -0.00078 -0.03384 0.05466 0.02082 -2.92081 D8 0.00202 0.00006 0.00121 -0.00170 -0.00048 0.00154 D9 3.10765 0.00009 -0.00102 0.00414 0.00312 3.11077 D10 -0.00349 -0.00005 -0.00106 0.00118 0.00013 -0.00336 D11 -3.13176 -0.00008 -0.00463 0.00824 0.00362 -3.12814 D12 -3.10500 -0.00009 0.00163 -0.00566 -0.00403 -3.10903 D13 0.04991 -0.00011 -0.00195 0.00140 -0.00054 0.04937 D14 -1.57799 -0.00009 -0.00848 0.01726 0.00878 -1.56921 D15 2.55680 0.00008 -0.00712 0.01505 0.00794 2.56474 D16 0.51828 0.00003 -0.00880 0.01801 0.00921 0.52749 D17 1.51961 -0.00004 -0.01133 0.02466 0.01332 1.53293 D18 -0.62878 0.00013 -0.00998 0.02245 0.01248 -0.61631 D19 -2.66731 0.00008 -0.01166 0.02541 0.01375 -2.65356 D20 0.00003 -0.00005 -0.00103 0.00174 0.00070 0.00073 D21 3.13297 0.00001 -0.00017 0.00055 0.00038 3.13335 D22 -0.00203 0.00002 0.00043 -0.00106 -0.00063 -0.00266 D23 -3.13481 -0.00004 -0.00045 0.00016 -0.00029 -3.13510 D24 0.00323 0.00002 0.00038 -0.00011 0.00027 0.00350 D25 3.13089 0.00005 0.00413 -0.00750 -0.00336 3.12752 D26 -0.01134 0.00010 0.00386 -0.00754 -0.00368 -0.01502 D27 -3.12535 0.00017 -0.00174 0.00952 0.00776 -3.11759 D28 0.01464 -0.00002 -0.00177 0.00446 0.00269 0.01733 D29 -3.14095 -0.00004 -0.00288 0.00567 0.00279 -3.13817 D30 0.92468 0.00020 -0.01480 0.02125 0.00645 0.93113 D31 3.04034 -0.00026 -0.01626 0.02508 0.00882 3.04916 D32 -1.12927 0.00021 -0.01446 0.02261 0.00815 -1.12112 D33 3.05731 0.00012 -0.01324 0.01767 0.00443 3.06175 D34 -1.11022 -0.00034 -0.01470 0.02150 0.00680 -1.10342 D35 1.00336 0.00012 -0.01290 0.01903 0.00613 1.00949 D36 -1.13930 0.00015 -0.01310 0.01816 0.00505 -1.13424 D37 0.97636 -0.00031 -0.01457 0.02199 0.00742 0.98378 D38 3.08994 0.00015 -0.01277 0.01952 0.00675 3.09669 D39 -1.02795 -0.00041 -0.00991 -0.05749 -0.06740 -1.09534 D40 1.10594 -0.00105 -0.01391 -0.05271 -0.06663 1.03931 D41 -3.11596 -0.00049 -0.01240 -0.05174 -0.06413 3.10309 D42 -3.13942 -0.00037 -0.01113 -0.05546 -0.06659 3.07718 D43 -1.00554 -0.00101 -0.01513 -0.05068 -0.06581 -1.07135 D44 1.05575 -0.00045 -0.01361 -0.04971 -0.06332 0.99243 D45 1.03693 -0.00014 -0.01130 -0.05547 -0.06677 0.97016 D46 -3.11237 -0.00078 -0.01531 -0.05069 -0.06600 3.10482 D47 -1.05108 -0.00022 -0.01379 -0.04972 -0.06350 -1.11459 D48 -0.03648 0.00031 0.01372 0.00584 0.01956 -0.01691 D49 3.11272 0.00063 0.02056 -0.00031 0.02025 3.13297 D50 2.04684 0.00003 0.01481 0.00150 0.01631 2.06315 D51 -1.08715 0.00035 0.02165 -0.00466 0.01699 -1.07015 D52 -2.13435 0.00075 0.01642 0.00086 0.01729 -2.11707 D53 1.01484 0.00108 0.02326 -0.00529 0.01797 1.03281 D54 1.01063 -0.00029 -0.00651 0.01346 0.00694 1.01757 D55 3.10607 -0.00023 -0.00580 0.01255 0.00676 3.11282 D56 -1.08754 -0.00020 -0.00371 0.00878 0.00507 -1.08247 D57 -1.13265 0.00032 -0.00132 0.00461 0.00329 -1.12937 D58 0.96278 0.00038 -0.00061 0.00371 0.00310 0.96589 D59 3.05236 0.00041 0.00148 -0.00006 0.00142 3.05378 D60 3.08878 -0.00013 -0.00450 0.00883 0.00433 3.09311 D61 -1.09897 -0.00007 -0.00378 0.00792 0.00414 -1.09482 D62 0.99061 -0.00004 -0.00169 0.00415 0.00246 0.99307 D63 2.38132 -0.00004 -0.00946 0.00955 0.00010 2.38142 D64 -0.79028 -0.00012 -0.00334 -0.00909 -0.01242 -0.80270 D65 -1.74899 -0.00020 -0.01375 0.01600 0.00224 -1.74675 D66 1.36260 -0.00028 -0.00763 -0.00265 -0.01028 1.35232 D67 0.32154 -0.00022 -0.01054 0.00960 -0.00095 0.32059 D68 -2.85006 -0.00030 -0.00442 -0.00905 -0.01347 -2.86352 D69 -0.01111 -0.00008 -0.00113 0.00067 -0.00046 -0.01157 D70 -3.13761 -0.00006 0.00007 -0.00065 -0.00057 -3.13818 D71 3.10310 -0.00001 -0.00154 0.00221 0.00067 3.10376 D72 -0.02340 0.00001 -0.00034 0.00089 0.00055 -0.02285 D73 2.85893 0.00004 -0.00075 0.00266 0.00191 2.86085 D74 -0.28397 0.00003 -0.00168 0.00415 0.00247 -0.28150 D75 -0.29852 0.00002 -0.00201 0.00403 0.00202 -0.29650 D76 2.84176 0.00000 -0.00294 0.00551 0.00257 2.84434 D77 3.12922 -0.00001 -0.00176 0.00327 0.00152 3.13074 D78 -0.03085 -0.00003 -0.00343 0.00594 0.00251 -0.02834 D79 -0.01108 0.00000 -0.00084 0.00181 0.00097 -0.01010 D80 3.11204 -0.00002 -0.00251 0.00447 0.00196 3.11400 D81 -3.13262 0.00002 0.00187 -0.00334 -0.00147 -3.13409 D82 0.00018 0.00003 0.00272 -0.00475 -0.00203 -0.00185 D83 0.00769 0.00000 0.00096 -0.00189 -0.00093 0.00676 D84 3.14049 0.00002 0.00182 -0.00331 -0.00149 3.13900 D85 0.00685 -0.00001 -0.00015 -0.00000 -0.00015 0.00670 D86 3.13888 -0.00002 -0.00049 0.00056 0.00007 3.13895 D87 -3.11651 0.00001 0.00153 -0.00266 -0.00114 -3.11765 D88 0.01552 0.00001 0.00118 -0.00210 -0.00092 0.01460 D89 3.13921 0.00001 0.00113 -0.00209 -0.00096 3.13825 D90 0.00087 0.00002 0.00102 -0.00175 -0.00074 0.00014 D91 0.00715 0.00001 0.00146 -0.00261 -0.00116 0.00599 D92 -3.13118 0.00002 0.00134 -0.00228 -0.00094 -3.13212 D93 3.14065 -0.00000 -0.00101 0.00200 0.00100 -3.14153 D94 0.00315 -0.00002 -0.00166 0.00291 0.00124 0.00440 D95 -0.00420 -0.00001 -0.00089 0.00167 0.00078 -0.00343 D96 3.14148 -0.00003 -0.00155 0.00257 0.00102 -3.14068 D97 -0.00015 -0.00000 -0.00010 0.00016 0.00006 -0.00009 D98 -3.13291 -0.00002 -0.00095 0.00155 0.00061 -3.13230 D99 3.13734 0.00001 0.00055 -0.00073 -0.00018 3.13716 D100 0.00458 -0.00000 -0.00029 0.00066 0.00037 0.00495 D101 -3.12984 0.00007 0.00260 -0.00274 -0.00014 -3.12998 D102 0.01076 0.00015 0.00068 0.00198 0.00266 0.01342 D103 0.00457 -0.00023 -0.00386 0.00308 -0.00078 0.00379 D104 -3.13801 -0.00015 -0.00578 0.00780 0.00201 -3.13599 D105 -0.01356 0.00036 0.00034 0.00331 0.00366 -0.00990 D106 3.12993 -0.00011 -0.00333 0.00372 0.00039 3.13032 D107 3.13539 0.00068 0.00698 -0.00265 0.00433 3.13971 D108 -0.00430 0.00021 0.00330 -0.00224 0.00106 -0.00325 D109 3.13945 0.00011 0.00189 -0.00178 0.00011 3.13955 D110 -0.00188 0.00009 0.00189 -0.00205 -0.00016 -0.00204 D111 -0.00115 0.00003 0.00383 -0.00654 -0.00271 -0.00386 D112 3.14071 0.00001 0.00384 -0.00681 -0.00297 3.13773 D113 3.14048 0.00008 0.00090 -0.00031 0.00060 3.14108 D114 0.00079 -0.00006 -0.00110 0.00117 0.00006 0.00085 D115 -0.00138 0.00009 0.00090 -0.00003 0.00086 -0.00052 D116 -3.14107 -0.00005 -0.00111 0.00144 0.00033 -3.14074 D117 0.00174 -0.00012 -0.00153 0.00093 -0.00060 0.00114 D118 -3.13777 -0.00022 -0.00223 0.00063 -0.00160 -3.13937 D119 3.14140 0.00002 0.00050 -0.00055 -0.00005 3.14135 D120 0.00189 -0.00008 -0.00020 -0.00085 -0.00105 0.00084 D121 -3.13857 -0.00049 -0.00422 0.00064 -0.00358 3.14103 D122 0.00116 -0.00003 -0.00061 0.00024 -0.00037 0.00079 D123 0.00099 -0.00040 -0.00354 0.00093 -0.00261 -0.00162 D124 3.14071 0.00007 0.00008 0.00053 0.00061 3.14132 Item Value Threshold Converged? Maximum Force 0.001750 0.000002 NO RMS Force 0.000402 0.000001 NO Maximum Displacement 0.338508 0.000006 NO RMS Displacement 0.088564 0.000004 NO Predicted change in Energy=-1.793529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967261 7.966163 6.717812 2 9 0 -2.001728 10.791812 2.757850 3 9 0 2.424389 9.310826 -0.003599 4 8 0 1.082406 8.465545 4.521431 5 7 0 1.102275 11.264131 5.072802 6 7 0 2.108017 11.019327 5.940792 7 7 0 2.681704 12.677775 4.513078 8 7 0 -0.487462 7.385530 6.507106 9 7 0 3.768291 4.147745 11.953309 10 6 0 3.028541 11.889743 5.563964 11 6 0 1.461523 12.249806 4.231340 12 6 0 -0.118235 10.486366 5.109109 13 6 0 -0.055659 9.225057 4.202061 14 6 0 -1.356829 8.375084 4.404685 15 6 0 -1.390225 7.162644 3.464786 16 6 0 -1.473544 7.909489 5.831506 17 6 0 -2.184073 7.250911 8.064774 18 6 0 -0.862851 7.015074 7.781467 19 6 0 2.984550 4.638616 11.247398 20 6 0 0.125916 6.410320 8.685144 21 6 0 -0.108258 6.328070 10.066802 22 6 0 0.822980 5.745092 10.910518 23 6 0 2.019148 5.237101 10.380963 24 6 0 2.269508 5.320022 9.003714 25 6 0 1.328045 5.902169 8.169363 26 6 0 0.078167 9.646753 2.742855 27 6 0 1.204120 9.280269 2.003015 28 6 0 1.325575 9.678919 0.680606 29 6 0 0.359440 10.440056 0.040657 30 6 0 -0.769543 10.810104 0.764622 31 6 0 -0.888999 10.411436 2.086557 32 1 0 3.981076 11.962592 6.071992 33 1 0 0.810317 12.625985 3.455099 34 1 0 0.889266 8.035800 5.378978 35 1 0 -2.214440 9.015645 4.183712 36 1 0 -2.734877 7.026979 8.967197 37 1 0 -1.018336 6.736628 10.493107 38 1 0 0.633441 5.688761 11.976917 39 1 0 3.193818 4.926534 8.594443 40 1 0 1.516702 5.959038 7.103290 41 1 0 1.978695 8.682890 2.467378 42 1 0 0.487561 10.733126 -0.995324 43 1 0 -1.558589 11.403226 0.315761 44 1 0 -0.951401 11.127680 4.819409 45 1 0 -0.259785 10.182496 6.146897 46 1 0 -0.515967 6.528756 3.630174 47 1 0 -2.290546 6.569689 3.643729 48 1 0 -1.396224 7.485230 2.420709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959622 0.000000 3 F 8.720973 5.423046 0.000000 4 O 4.633926 4.246601 4.794926 0.000000 5 N 5.490334 3.900888 5.597609 2.852452 0.000000 6 N 5.973610 5.203161 6.193129 3.096492 1.350870 7 N 7.679255 5.345299 5.639408 4.505631 2.192323 8 N 2.555570 5.287030 7.387483 2.752057 4.430354 9 N 9.346572 12.727656 13.093171 9.005009 10.251437 10 C 7.257788 5.863730 6.165514 4.074242 2.084018 11 C 6.644266 4.036215 5.243989 3.814252 1.344869 12 C 4.129928 3.028079 5.829803 2.422936 1.447715 13 C 4.048610 2.885768 4.883193 1.405008 2.501364 14 C 2.848028 2.994752 5.882702 2.443702 3.852293 15 C 3.703358 3.747606 5.585307 2.987968 5.061666 16 C 1.737797 4.246661 7.155842 2.925470 4.296987 17 C 1.714431 6.382372 9.517342 4.969960 5.988148 18 C 2.542533 6.387294 8.756922 4.063954 5.408611 19 C 8.186194 11.610221 12.195419 7.968824 9.250191 20 C 3.982309 7.671842 9.444054 4.740815 6.128766 21 C 4.698190 8.771033 10.803893 6.061156 7.125315 22 C 6.072715 9.995717 11.592968 6.949000 8.038453 23 C 6.762450 10.253493 11.162374 6.755328 8.083460 24 C 6.296917 9.337814 9.853030 5.603070 7.221283 25 C 4.981639 8.017511 8.922904 4.465270 6.195990 26 C 5.281979 2.374310 3.627756 2.359467 3.015520 27 C 6.430910 3.623810 2.348720 2.649719 3.656456 28 C 7.603277 4.077305 1.345741 4.035263 4.674842 29 C 7.859483 3.616902 2.353961 4.949617 5.152998 30 C 6.954023 2.343410 3.610983 4.800030 4.719138 31 C 5.634452 1.354063 4.069230 3.688027 3.689162 32 H 8.041637 6.938891 6.809401 4.799570 3.126296 33 H 6.828568 3.428986 5.055501 4.303529 2.134678 34 H 4.082907 4.777423 5.740594 0.978453 3.249805 35 H 2.844260 2.287597 6.256152 3.359443 4.104481 36 H 2.448633 7.298457 10.597602 6.033735 6.916900 37 H 4.422999 8.788958 11.342825 6.562254 7.373939 38 H 6.768294 10.861697 12.643560 7.968461 8.886583 39 H 7.121796 9.770415 9.681960 5.794142 7.545968 40 H 4.927786 7.390393 7.909882 3.624525 5.695493 41 H 6.560668 4.513944 2.588180 2.251601 3.770829 42 H 8.892938 4.504033 2.599569 5.994193 6.122254 43 H 7.401622 2.556168 4.510459 5.769964 5.452429 44 H 4.202715 2.337952 6.161032 3.363350 2.073744 45 H 3.545208 3.858921 6.767067 2.718738 2.044217 46 H 4.196247 4.598053 5.439661 2.664636 5.208038 47 H 3.443555 4.323716 6.561055 3.967548 5.965842 48 H 4.600494 3.378430 4.879257 3.393767 5.249399 6 7 8 9 10 6 N 0.000000 7 N 2.262286 0.000000 8 N 4.501300 6.482871 0.000000 9 N 9.280383 11.370977 7.632550 0.000000 10 C 1.321737 1.358547 5.791350 10.065262 0.000000 11 C 2.203238 1.323396 5.713041 11.427746 2.088319 12 C 2.435557 3.605161 3.421390 10.105755 3.475422 13 C 3.305159 4.417143 2.980527 10.024147 4.297397 14 C 4.621341 5.902088 2.480965 10.055793 5.738312 15 C 5.765614 6.935142 3.181253 10.380508 6.802757 16 C 4.744535 6.460719 1.305116 8.894045 6.015212 17 C 6.093791 8.108094 2.307151 7.757641 7.412433 18 C 5.314902 7.437232 1.379185 6.861000 6.619868 19 C 8.345169 10.491466 6.486198 1.163407 9.213154 20 C 5.718666 7.951049 2.463964 5.391386 6.941980 21 C 6.629006 8.885184 3.732754 4.831186 7.813275 22 C 7.359827 9.614790 4.878353 3.509101 8.438417 23 C 7.290896 9.499195 5.089756 2.592001 8.275265 24 C 6.472221 8.629731 4.254440 3.510084 7.454479 25 C 5.635617 7.817266 2.873938 4.832293 6.747654 26 C 4.028778 4.370262 4.427488 11.344099 4.657721 27 C 4.398572 4.475122 5.170911 11.485910 4.776842 28 C 5.484383 5.051739 6.518806 12.791973 5.624502 29 C 6.180992 5.513878 7.201550 13.896932 6.303381 30 C 5.925948 5.426807 6.692040 13.790058 6.214881 31 C 4.920036 4.875881 5.372019 12.580817 5.442873 32 H 2.101266 2.151759 6.411447 9.782996 1.082000 33 H 3.231725 2.150370 6.201722 12.363242 3.147996 34 H 3.271455 5.050797 1.894968 8.162572 4.411756 35 H 5.077962 6.123064 3.322332 10.947884 6.136317 36 H 6.967897 9.006110 3.351341 7.713498 8.273177 37 H 6.988502 9.205882 4.073218 5.634386 8.199284 38 H 8.186825 10.428355 5.835605 3.493218 9.236593 39 H 6.733717 8.775052 4.894431 3.495499 7.595880 40 H 5.225665 7.294372 2.531203 5.645629 6.310978 41 H 4.188110 4.542931 4.907593 10.665508 4.579839 42 H 7.128639 6.240066 8.273060 14.892868 7.128716 43 H 6.725500 6.100986 7.458012 14.712246 6.987281 44 H 3.260258 3.961829 4.131253 11.040269 4.120078 45 H 2.519772 4.189051 2.829241 9.292903 3.750679 46 H 5.691175 6.986778 3.001934 9.659122 6.711428 47 H 6.665068 7.923873 3.480753 10.565247 7.764211 48 H 6.095943 6.926040 4.187413 11.343786 6.989874 11 12 13 14 15 11 C 0.000000 12 C 2.525041 0.000000 13 C 3.384052 1.554848 0.000000 14 C 4.794437 2.547124 1.567339 0.000000 15 C 5.882116 3.920317 2.564798 1.534450 0.000000 16 C 5.478458 2.999836 2.529072 1.505397 2.483160 17 C 7.278361 4.844772 4.831971 3.917186 4.668820 18 C 6.738586 4.443627 4.283425 3.673731 4.351280 19 C 10.463025 9.027849 8.939523 8.923647 9.277846 20 C 7.464571 5.427872 5.296579 4.937728 5.487879 21 C 8.460720 6.470723 6.541444 6.148883 6.776915 22 C 9.345077 7.551286 7.608256 7.348080 7.895990 23 C 9.343813 7.740520 7.641168 7.547189 7.947645 24 C 8.452828 6.896404 6.611473 6.605664 6.889749 25 C 7.471167 5.698398 5.356837 5.243725 5.577709 26 C 3.302295 2.518468 1.524802 2.537328 2.974585 27 C 3.721537 3.584845 2.534935 3.625719 3.654003 28 C 4.385847 4.727388 3.809783 4.771167 4.632371 29 C 4.695914 5.091122 4.354976 5.123907 5.052466 30 C 4.366754 4.404949 3.852012 4.418630 4.580403 31 C 3.674868 3.120178 2.564626 3.120787 3.564462 32 H 3.133471 4.462145 5.223598 6.644047 7.660803 33 H 1.080801 2.859358 3.588061 4.865018 5.889871 34 H 4.404815 2.663299 1.921548 2.471700 3.102034 35 H 4.896404 2.722766 2.168992 1.092998 2.151696 36 H 8.204635 5.805086 5.892052 4.953072 5.665953 37 H 8.703709 6.622549 6.833467 6.314111 7.051035 38 H 10.184645 8.411232 8.569051 8.277451 8.872651 39 H 8.698725 7.350441 6.951936 7.082016 7.233742 40 H 6.915555 5.210228 4.642879 4.623519 4.810157 41 H 4.012720 3.824707 2.727942 3.869576 3.828262 42 H 5.528738 6.139379 5.438950 6.174320 6.013900 43 H 5.016925 5.088363 4.701760 5.092117 5.284622 44 H 2.725288 1.090585 2.191677 2.813032 4.212965 45 H 3.302428 1.090586 2.177324 2.739624 4.194176 46 H 6.082950 4.243598 2.794455 2.171600 1.092473 47 H 6.832792 4.712392 3.515314 2.170331 1.092792 48 H 5.843483 4.227005 2.827955 2.174754 1.092791 16 17 18 19 20 16 C 0.000000 17 C 2.434350 0.000000 18 C 2.230532 1.371681 0.000000 19 C 7.739839 6.608166 5.697607 0.000000 20 C 3.598476 2.535252 1.469701 4.227986 0.000000 21 C 4.722566 3.027997 2.502827 3.716655 1.403774 22 C 5.979548 4.405465 3.774366 2.451564 2.425019 23 C 6.327568 5.204540 4.269015 1.428599 2.799388 24 C 5.547854 4.944121 3.765470 2.451472 2.425948 25 C 4.164590 3.763644 2.487779 3.716837 1.403339 26 C 3.868548 6.259442 5.761846 10.288623 6.766652 27 C 4.868909 7.234851 6.541712 10.496356 7.351869 28 C 6.123538 8.528704 7.893510 11.824294 8.729006 29 C 6.580086 9.001475 8.552464 12.889490 9.540464 30 C 5.880689 8.243845 7.977912 12.730636 9.104648 31 C 4.541594 6.885144 6.630834 11.500036 7.783337 32 H 6.799880 8.011254 7.131891 9.023221 7.246969 33 H 5.754014 7.688102 7.280061 11.368609 8.152072 34 H 2.409068 4.156317 3.143844 7.097142 3.762396 35 H 2.118427 4.263549 4.332773 9.802221 5.703321 36 H 3.493185 1.080693 2.215982 6.604199 2.940061 37 H 4.828389 2.742305 2.730329 4.581889 2.164375 38 H 6.865646 5.067896 4.647558 2.676325 3.407932 39 H 6.190001 5.882601 4.634597 2.676726 3.409086 40 H 3.789890 4.035979 2.690244 4.590395 2.154113 41 H 4.881952 7.121098 6.252642 9.718880 6.874443 42 H 7.643590 10.067215 9.627024 13.901879 10.607964 43 H 6.529692 8.813634 8.687733 13.634542 9.890058 44 H 3.413755 5.203961 5.069039 9.945789 6.193384 45 H 2.596005 3.996915 3.614978 8.202160 4.562979 46 H 2.769340 4.792678 4.194052 8.593506 5.096936 47 H 2.692383 4.474487 4.399723 9.453649 5.592902 48 H 3.437952 5.703602 5.407704 10.256940 6.535708 21 22 23 24 25 21 C 0.000000 22 C 1.385252 0.000000 23 C 2.411383 1.403318 0.000000 24 C 2.792863 2.430849 1.402273 0.000000 25 C 2.417567 2.791719 2.410625 1.386142 0.000000 26 C 8.042923 9.082314 9.030678 7.919656 6.710521 27 C 8.686914 9.590952 9.338175 8.113471 7.032124 28 C 10.068999 10.971722 10.691479 9.442728 8.387212 29 C 10.846693 11.849533 11.693900 10.497595 9.359833 30 C 10.346811 11.451187 11.459022 10.356616 9.127864 31 C 8.998208 10.127582 10.199423 9.151269 7.889822 32 H 8.026768 8.487769 8.224879 7.459773 6.940192 33 H 9.177262 10.145449 10.199240 9.289428 8.228125 34 H 5.087936 5.987460 5.842021 4.734895 3.539937 35 H 6.802192 8.072940 8.402773 7.549559 6.174815 36 H 2.932019 4.251832 5.272870 5.287618 4.290579 37 H 1.084849 2.132561 3.389316 3.877497 3.406113 38 H 2.146479 1.084576 2.161307 3.413593 3.876272 39 H 3.877608 3.413959 2.160545 1.084751 2.147944 40 H 3.399866 3.875824 3.393640 2.141652 1.084130 41 H 8.225071 9.014041 8.631334 7.356435 6.377177 42 H 11.921835 12.912864 12.726821 11.509031 10.394039 43 H 11.087988 12.244804 12.334083 11.275648 10.013658 44 H 7.161165 8.319994 8.628672 7.849304 6.612415 45 H 5.499565 6.599623 6.897665 6.180808 4.993272 46 H 6.452649 7.443810 7.325867 6.172102 4.939355 47 H 6.787977 7.948599 8.107995 7.147392 5.832765 48 H 7.839682 8.945937 8.948994 7.839750 6.555512 26 27 28 29 30 26 C 0.000000 27 C 1.396225 0.000000 28 C 2.410380 1.386520 0.000000 29 C 2.830250 2.430933 1.386464 0.000000 30 C 2.446509 2.787357 2.382470 1.391282 0.000000 31 C 1.396737 2.380686 2.723530 2.396899 1.385900 32 H 5.628407 5.609181 6.429144 7.198011 7.215594 33 H 3.149470 3.668439 4.080258 4.079215 3.609993 34 H 3.194088 3.611781 4.996489 5.878676 5.633888 35 H 2.780362 4.063499 5.024280 5.081211 4.122862 36 H 7.315659 8.312211 9.601440 10.045248 9.244286 37 H 8.350901 9.137346 10.508861 11.174406 10.549812 38 H 10.061905 10.616182 12.000293 12.850065 12.406131 39 H 8.138110 8.146215 9.418296 10.564084 10.565544 40 H 5.889144 6.094349 7.424615 8.443906 8.302920 41 H 2.148703 1.082803 2.147369 3.405671 3.870043 42 H 3.914306 3.407974 2.149968 1.084233 2.164173 43 H 3.413935 3.871219 3.380052 2.163843 1.084372 44 H 2.750497 3.998909 4.940973 5.002759 4.071268 45 H 3.462475 4.486512 5.713781 6.142959 5.442668 46 H 3.295791 3.630038 4.691988 5.380450 5.158065 47 H 3.986314 4.717190 5.614600 5.914752 5.346385 48 H 2.636245 3.187229 3.904922 4.180670 3.766981 31 32 33 34 35 31 C 0.000000 32 H 6.481312 0.000000 33 H 3.108828 4.164365 0.000000 34 H 4.432370 5.045716 4.977685 0.000000 35 H 2.846592 7.115794 4.765983 3.467240 0.000000 36 H 7.887016 8.823068 8.619774 5.198793 5.206475 37 H 9.175566 8.476502 9.357460 5.610803 6.814180 38 H 11.065293 9.243147 10.989893 7.007627 8.939386 39 H 9.439603 7.515893 9.559052 5.031670 8.088549 40 H 7.125928 6.571102 7.632592 2.771257 5.638103 41 H 3.369950 5.268702 4.229504 3.175373 4.543006 42 H 3.390633 7.978922 4.846994 6.933157 6.088757 43 H 2.137222 8.008432 4.118531 6.554977 4.592573 44 H 2.825841 5.157071 2.685128 3.641551 2.541666 45 H 4.115177 4.599920 3.789662 2.553100 3.006045 46 H 4.194891 7.464077 6.242267 2.702624 3.061999 47 H 4.375859 8.620506 6.806590 3.907913 2.506008 48 H 2.988581 7.892655 5.689126 3.778617 2.473829 36 37 38 39 40 36 H 0.000000 37 H 2.314999 0.000000 38 H 4.711137 2.455216 0.000000 39 H 6.300812 4.962217 4.310180 0.000000 40 H 4.763463 4.303711 4.960387 2.470287 0.000000 41 H 8.198015 8.785354 10.060111 7.288871 5.396710 42 H 11.107270 12.256580 13.919265 11.532734 9.457198 43 H 9.766398 11.209254 13.169763 11.535574 9.228605 44 H 6.099236 7.174724 9.128170 8.359900 6.166240 45 H 4.902801 5.598120 7.414893 6.748554 4.680619 46 H 5.801345 6.884434 8.467281 6.401060 4.064339 47 H 5.361517 6.968527 8.875120 7.568869 5.180405 48 H 6.697648 8.115837 9.933174 8.107428 5.721972 41 42 43 44 45 41 H 0.000000 42 H 4.291533 0.000000 43 H 4.953995 2.520854 0.000000 44 H 4.482690 6.003116 4.552740 0.000000 45 H 4.560534 7.202294 6.097476 1.770291 0.000000 46 H 3.495100 6.330800 5.986055 4.770114 4.444023 47 H 4.906713 6.824434 5.913899 4.893957 4.841716 48 H 3.581430 5.076097 4.450603 4.383956 4.738271 46 47 48 46 H 0.000000 47 H 1.775103 0.000000 48 H 1.775528 1.770255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2278115 0.0719694 0.0653943 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.4274599809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-115556.chk" B after Tr= -0.026266 -0.002838 0.001140 Rot= 1.000000 -0.000112 -0.000400 0.000763 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3470. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3021 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2130 324. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20504340 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 -0.000368223 0.000759874 -0.000183271 2 9 -0.000589401 0.000443741 0.000503930 3 9 -0.001351168 0.000438502 0.000656822 4 8 -0.002097414 0.000525917 0.000129976 5 7 -0.000558814 -0.001425478 0.001155802 6 7 -0.000229581 -0.000683889 0.000278146 7 7 -0.001276239 -0.000428966 -0.000422726 8 7 -0.000450002 0.000770579 0.000696756 9 7 -0.000588326 0.000517059 -0.000583100 10 6 -0.001191594 0.000243165 -0.000726034 11 6 0.002019937 0.001501756 0.000287366 12 6 0.001405143 0.000031573 -0.000320563 13 6 0.000919980 -0.000261672 0.000250592 14 6 0.000630593 0.000010942 0.000240416 15 6 -0.000138956 -0.000281687 0.000243302 16 6 0.000364099 -0.000599823 -0.000537788 17 6 -0.000017111 -0.000185120 -0.000101122 18 6 0.000383900 -0.000048385 -0.000178246 19 6 0.000941565 -0.000933678 0.001053998 20 6 0.000345507 -0.000019039 0.000081732 21 6 0.000510123 -0.000334940 -0.000728566 22 6 0.000251003 0.000027346 -0.000996329 23 6 0.000132869 0.000079513 0.000072237 24 6 -0.001030611 0.000360007 0.000619648 25 6 -0.000566779 0.000171438 0.000220098 26 6 0.000020233 -0.000072253 -0.000622443 27 6 -0.000182157 0.000019320 0.000257052 28 6 0.001390160 -0.000335991 -0.000876647 29 6 0.000013657 -0.000086726 0.000016681 30 6 0.000085202 -0.000087731 0.000163541 31 6 0.000609267 0.000084901 -0.000316302 32 1 -0.000149077 -0.000015789 -0.000104183 33 1 0.000144557 0.000030388 -0.000338342 34 1 0.001079224 -0.000487436 -0.000640094 35 1 -0.000206311 0.000317847 -0.000137903 36 1 0.000123377 -0.000069461 -0.000093773 37 1 -0.000153395 0.000206141 -0.000106090 38 1 0.000342277 -0.000143845 0.000072079 39 1 0.000064831 -0.000022131 0.000301837 40 1 -0.000261068 0.000245299 -0.000119070 41 1 -0.000034502 0.000179171 0.000187605 42 1 0.000170876 -0.000077222 0.000080770 43 1 -0.000134973 0.000012304 0.000114177 44 1 -0.000392314 0.000258083 -0.000503957 45 1 -0.000056516 -0.000336351 0.000687178 46 1 0.000136485 0.000170889 0.000023326 47 1 -0.000108365 -0.000305445 0.000057127 48 1 0.000048030 -0.000162700 0.000184352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097414 RMS 0.000559902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002207411 RMS 0.000409364 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.62D-06 DEPred=-1.79D-04 R= 2.02D-02 Trust test= 2.02D-02 RLast= 2.11D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00312 0.00444 0.00618 0.00810 Eigenvalues --- 0.01088 0.01167 0.01255 0.01498 0.01580 Eigenvalues --- 0.01693 0.01704 0.01758 0.01791 0.01807 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 --- 0.02507 0.02534 0.02556 0.04176 0.04492 Eigenvalues --- 0.04890 0.05375 0.05439 0.05559 0.05623 Eigenvalues --- 0.05902 0.06553 0.07214 0.09606 0.12610 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 0.16375 0.16543 Eigenvalues --- 0.17631 0.18771 0.20082 0.21901 0.22061 Eigenvalues --- 0.22319 0.22721 0.23219 0.23521 0.23698 Eigenvalues --- 0.23731 0.24320 0.24619 0.24930 0.24992 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25159 Eigenvalues --- 0.26101 0.27194 0.27955 0.28999 0.29097 Eigenvalues --- 0.30319 0.31045 0.33343 0.33960 0.34418 Eigenvalues --- 0.34484 0.34565 0.34647 0.34663 0.35103 Eigenvalues --- 0.35346 0.35415 0.35416 0.35450 0.35489 Eigenvalues --- 0.35499 0.35668 0.35808 0.35862 0.35924 Eigenvalues --- 0.35999 0.39113 0.41100 0.41619 0.42356 Eigenvalues --- 0.42860 0.42971 0.44477 0.45369 0.46191 Eigenvalues --- 0.46624 0.46670 0.46839 0.46887 0.47498 Eigenvalues --- 0.47735 0.48023 0.48257 0.49144 0.51629 Eigenvalues --- 0.52020 0.53645 0.54156 0.56403 0.59428 Eigenvalues --- 0.62793 0.63938 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.10822132D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31835 0.23102 0.16161 0.28902 Iteration 1 RMS(Cart)= 0.05213574 RMS(Int)= 0.00023107 Iteration 2 RMS(Cart)= 0.00074425 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28396 0.00009 0.00305 0.00000 0.00305 3.28701 R2 3.23981 0.00032 0.00131 0.00000 0.00132 3.24112 R3 2.55881 0.00086 0.00217 0.00000 0.00217 2.56098 R4 2.54308 -0.00156 -0.00479 0.00000 -0.00479 2.53829 R5 2.65508 -0.00096 -0.00446 0.00000 -0.00446 2.65062 R6 1.84901 -0.00056 -0.00396 0.00000 -0.00396 1.84505 R7 2.55278 -0.00081 -0.00040 0.00000 -0.00040 2.55238 R8 2.54143 0.00123 0.00318 0.00000 0.00318 2.54461 R9 2.73579 -0.00147 -0.00475 0.00000 -0.00475 2.73103 R10 2.49772 -0.00007 -0.00037 0.00000 -0.00037 2.49735 R11 2.56728 -0.00029 -0.00050 0.00000 -0.00050 2.56678 R12 2.50086 -0.00211 -0.00391 0.00000 -0.00391 2.49695 R13 2.46631 -0.00048 -0.00174 0.00000 -0.00174 2.46457 R14 2.60628 -0.00066 -0.00085 0.00000 -0.00085 2.60543 R15 2.19852 -0.00097 -0.00074 0.00000 -0.00074 2.19778 R16 2.04468 -0.00018 -0.00034 0.00000 -0.00034 2.04434 R17 2.04242 0.00017 0.00045 0.00000 0.00045 2.04287 R18 2.93824 -0.00066 -0.00009 0.00000 -0.00009 2.93815 R19 2.06091 0.00059 0.00109 0.00000 0.00109 2.06200 R20 2.06091 0.00075 0.00111 0.00000 0.00111 2.06202 R21 2.96184 -0.00060 -0.00092 0.00000 -0.00092 2.96092 R22 2.88146 -0.00001 0.00048 0.00000 0.00048 2.88194 R23 2.89969 0.00015 -0.00022 0.00000 -0.00022 2.89947 R24 2.84479 -0.00072 -0.00154 0.00000 -0.00154 2.84325 R25 2.06547 0.00038 0.00098 0.00000 0.00098 2.06645 R26 2.06447 0.00001 -0.00028 0.00000 -0.00028 2.06419 R27 2.06508 0.00026 0.00039 0.00000 0.00039 2.06547 R28 2.06508 -0.00022 0.00001 0.00000 0.00001 2.06508 R29 2.59210 0.00007 0.00010 0.00000 0.00010 2.59220 R30 2.04221 -0.00013 -0.00023 0.00000 -0.00023 2.04198 R31 2.77733 -0.00014 -0.00017 0.00000 -0.00017 2.77716 R32 2.69966 0.00070 0.00114 0.00000 0.00114 2.70080 R33 2.65275 -0.00081 -0.00129 0.00000 -0.00129 2.65146 R34 2.65193 -0.00107 -0.00138 0.00000 -0.00138 2.65055 R35 2.61775 0.00017 -0.00021 0.00000 -0.00021 2.61753 R36 2.05007 0.00017 0.00055 0.00000 0.00055 2.05062 R37 2.65189 -0.00079 -0.00089 0.00000 -0.00089 2.65100 R38 2.04955 0.00002 0.00025 0.00000 0.00025 2.04980 R39 2.64991 -0.00060 -0.00091 0.00000 -0.00091 2.64901 R40 2.61943 0.00028 -0.00011 0.00000 -0.00011 2.61932 R41 2.04988 -0.00005 0.00016 0.00000 0.00016 2.05004 R42 2.04871 0.00008 0.00012 0.00000 0.00012 2.04883 R43 2.63848 -0.00039 -0.00041 0.00000 -0.00041 2.63807 R44 2.63945 -0.00008 -0.00030 0.00000 -0.00030 2.63915 R45 2.62014 0.00006 0.00058 0.00000 0.00058 2.62073 R46 2.04620 -0.00004 -0.00006 0.00000 -0.00006 2.04614 R47 2.62004 -0.00013 0.00046 0.00000 0.00046 2.62049 R48 2.62914 0.00019 -0.00014 0.00000 -0.00014 2.62900 R49 2.04890 -0.00008 -0.00002 0.00000 -0.00002 2.04889 R50 2.61897 -0.00024 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0.00168 2.09982 A56 2.09578 -0.00057 -0.00313 0.00000 -0.00313 2.09264 A57 2.09301 0.00031 0.00097 0.00000 0.00097 2.09398 A58 2.09415 0.00051 0.00199 0.00000 0.00199 2.09615 A59 2.09602 -0.00082 -0.00296 0.00000 -0.00296 2.09305 A60 2.08835 0.00057 0.00228 0.00000 0.00228 2.09062 A61 2.09583 -0.00059 -0.00308 0.00000 -0.00308 2.09276 A62 2.09900 0.00002 0.00080 0.00000 0.00080 2.09980 A63 2.10907 -0.00004 -0.00038 0.00000 -0.00038 2.10869 A64 2.08460 -0.00034 -0.00230 0.00000 -0.00230 2.08229 A65 2.08948 0.00039 0.00269 0.00000 0.00269 2.09217 A66 2.10050 -0.00018 -0.00061 0.00000 -0.00061 2.09989 A67 2.14159 -0.00012 -0.00023 0.00000 -0.00022 2.14137 A68 2.04107 0.00030 0.00079 0.00000 0.00079 2.04186 A69 2.09504 -0.00005 0.00035 0.00000 0.00035 2.09539 A70 2.08799 -0.00015 -0.00188 0.00000 -0.00188 2.08611 A71 2.10016 0.00021 0.00152 0.00000 0.00152 2.10168 A72 2.06894 0.00025 0.00196 0.00000 0.00197 2.07090 A73 2.07654 -0.00011 -0.00022 0.00000 -0.00022 2.07632 A74 2.13771 -0.00013 -0.00174 0.00000 -0.00174 2.13596 A75 2.06155 0.00008 0.00140 0.00000 0.00140 2.06296 A76 2.10258 -0.00023 -0.00284 0.00000 -0.00284 2.09975 A77 2.11905 0.00015 0.00143 0.00000 0.00143 2.12048 A78 2.08263 -0.00001 -0.00031 0.00000 -0.00031 2.08231 A79 2.11830 0.00018 0.00164 0.00000 0.00164 2.11994 A80 2.08226 -0.00016 -0.00133 0.00000 -0.00133 2.08093 A81 2.08275 0.00008 0.00080 0.00000 0.00080 2.08354 A82 2.05206 0.00010 -0.00031 0.00000 -0.00031 2.05176 A83 2.14837 -0.00019 -0.00049 0.00000 -0.00049 2.14788 A84 3.14066 0.00003 -0.00099 0.00000 -0.00099 3.13967 A85 3.14600 -0.00022 -0.00148 0.00000 -0.00148 3.14452 D1 0.00721 -0.00033 -0.00454 0.00000 -0.00454 0.00267 D2 3.11028 0.00006 0.00647 0.00000 0.00648 3.11676 D3 0.00264 0.00026 0.00267 0.00000 0.00267 0.00531 D4 -3.11519 0.00013 0.00399 0.00000 0.00398 -3.11121 D5 1.28303 -0.00015 -0.04262 0.00000 -0.04262 1.24041 D6 -0.82293 0.00070 -0.04291 0.00000 -0.04291 -0.86585 D7 -2.92081 -0.00007 -0.04244 0.00000 -0.04243 -2.96325 D8 0.00154 0.00005 0.00125 0.00000 0.00125 0.00279 D9 3.11077 0.00008 -0.00286 0.00000 -0.00287 3.10790 D10 -0.00336 -0.00001 -0.00101 0.00000 -0.00101 -0.00437 D11 -3.12814 -0.00015 -0.00622 0.00000 -0.00621 -3.13436 D12 -3.10903 -0.00003 0.00383 0.00000 0.00382 -3.10521 D13 0.04937 -0.00017 -0.00137 0.00000 -0.00138 0.04800 D14 -1.56921 -0.00003 -0.01267 0.00000 -0.01267 -1.58188 D15 2.56474 0.00007 -0.01128 0.00000 -0.01128 2.55346 D16 0.52749 -0.00007 -0.01349 0.00000 -0.01349 0.51400 D17 1.53293 -0.00000 -0.01789 0.00000 -0.01789 1.51505 D18 -0.61631 0.00010 -0.01649 0.00000 -0.01649 -0.63280 D19 -2.65356 -0.00004 -0.01870 0.00000 -0.01870 -2.67226 D20 0.00073 -0.00008 -0.00114 0.00000 -0.00114 -0.00041 D21 3.13335 0.00001 -0.00037 0.00000 -0.00037 3.13297 D22 -0.00266 0.00008 0.00056 0.00000 0.00056 -0.00210 D23 -3.13510 -0.00002 -0.00023 0.00000 -0.00023 -3.13533 D24 0.00350 -0.00004 0.00029 0.00000 0.00029 0.00379 D25 3.12752 0.00011 0.00573 0.00000 0.00572 3.13325 D26 -0.01502 0.00029 0.00509 0.00000 0.00509 -0.00993 D27 -3.11759 -0.00008 -0.00598 0.00000 -0.00597 -3.12356 D28 0.01733 -0.00009 -0.00300 0.00000 -0.00300 0.01433 D29 -3.13817 -0.00011 -0.00405 0.00000 -0.00405 3.14097 D30 0.93113 -0.00014 -0.01952 0.00000 -0.01952 0.91162 D31 3.04916 -0.00038 -0.02125 0.00000 -0.02125 3.02790 D32 -1.12112 0.00007 -0.01990 0.00000 -0.01990 -1.14103 D33 3.06175 -0.00003 -0.01660 0.00000 -0.01660 3.04514 D34 -1.10342 -0.00027 -0.01834 0.00000 -0.01834 -1.12175 D35 1.00949 0.00018 -0.01699 0.00000 -0.01699 0.99250 D36 -1.13424 -0.00010 -0.01684 0.00000 -0.01684 -1.15108 D37 0.98378 -0.00034 -0.01857 0.00000 -0.01857 0.96521 D38 3.09669 0.00011 -0.01723 0.00000 -0.01723 3.07946 D39 -1.09534 0.00075 0.04006 0.00000 0.04007 -1.05528 D40 1.03931 0.00081 0.03701 0.00000 0.03701 1.07632 D41 3.10309 0.00030 0.03636 0.00000 0.03636 3.13945 D42 3.07718 0.00058 0.03789 0.00000 0.03789 3.11507 D43 -1.07135 0.00063 0.03484 0.00000 0.03484 -1.03651 D44 0.99243 0.00013 0.03419 0.00000 0.03419 1.02662 D45 0.97016 0.00068 0.03805 0.00000 0.03805 1.00821 D46 3.10482 0.00074 0.03499 0.00000 0.03499 3.13981 D47 -1.11459 0.00024 0.03435 0.00000 0.03435 -1.08024 D48 -0.01691 -0.00005 -0.00526 0.00000 -0.00526 -0.02217 D49 3.13297 0.00014 -0.00061 0.00000 -0.00061 3.13236 D50 2.06315 0.00046 -0.00233 0.00000 -0.00234 2.06081 D51 -1.07015 0.00066 0.00232 0.00000 0.00232 -1.06784 D52 -2.11707 -0.00025 -0.00181 0.00000 -0.00181 -2.11888 D53 1.03281 -0.00006 0.00284 0.00000 0.00284 1.03566 D54 1.01757 -0.00037 -0.00957 0.00000 -0.00957 1.00800 D55 3.11282 -0.00041 -0.00881 0.00000 -0.00881 3.10401 D56 -1.08247 -0.00024 -0.00589 0.00000 -0.00589 -1.08836 D57 -1.12937 0.00006 -0.00415 0.00000 -0.00416 -1.13352 D58 0.96589 0.00002 -0.00339 0.00000 -0.00339 0.96250 D59 3.05378 0.00019 -0.00047 0.00000 -0.00047 3.05331 D60 3.09311 0.00005 -0.00685 0.00000 -0.00685 3.08626 D61 -1.09482 0.00001 -0.00608 0.00000 -0.00608 -1.10090 D62 0.99307 0.00018 -0.00316 0.00000 -0.00316 0.98991 D63 2.38142 -0.00032 -0.00869 0.00000 -0.00869 2.37273 D64 -0.80270 0.00010 0.00343 0.00000 0.00343 -0.79927 D65 -1.74675 -0.00003 -0.01290 0.00000 -0.01290 -1.75966 D66 1.35232 0.00039 -0.00079 0.00000 -0.00079 1.35153 D67 0.32059 0.00010 -0.00862 0.00000 -0.00862 0.31197 D68 -2.86352 0.00052 0.00350 0.00000 0.00350 -2.86003 D69 -0.01157 -0.00016 -0.00046 0.00000 -0.00046 -0.01203 D70 -3.13818 -0.00012 0.00068 0.00000 0.00068 -3.13750 D71 3.10376 -0.00001 -0.00184 0.00000 -0.00185 3.10192 D72 -0.02285 0.00002 -0.00070 0.00000 -0.00070 -0.02355 D73 2.86085 0.00006 -0.00195 0.00000 -0.00195 2.85890 D74 -0.28150 0.00005 -0.00313 0.00000 -0.00313 -0.28463 D75 -0.29650 0.00002 -0.00313 0.00000 -0.00313 -0.29963 D76 2.84434 0.00001 -0.00432 0.00000 -0.00432 2.84002 D77 3.13074 -0.00002 -0.00249 0.00000 -0.00249 3.12825 D78 -0.02834 -0.00006 -0.00461 0.00000 -0.00461 -0.03295 D79 -0.01010 -0.00001 -0.00132 0.00000 -0.00132 -0.01142 D80 3.11400 -0.00005 -0.00344 0.00000 -0.00344 3.11056 D81 -3.13409 0.00003 0.00256 0.00000 0.00256 -3.13153 D82 -0.00185 0.00006 0.00364 0.00000 0.00364 0.00179 D83 0.00676 0.00002 0.00141 0.00000 0.00141 0.00817 D84 3.13900 0.00005 0.00249 0.00000 0.00249 3.14149 D85 0.00670 -0.00001 -0.00004 0.00000 -0.00004 0.00667 D86 3.13895 -0.00002 -0.00050 0.00000 -0.00050 3.13845 D87 -3.11765 0.00004 0.00208 0.00000 0.00208 -3.11556 D88 0.01460 0.00003 0.00162 0.00000 0.00162 0.01622 D89 3.13825 0.00003 0.00155 0.00000 0.00155 3.13980 D90 0.00014 0.00003 0.00133 0.00000 0.00133 0.00147 D91 0.00599 0.00003 0.00199 0.00000 0.00199 0.00798 D92 -3.13212 0.00003 0.00177 0.00000 0.00177 -3.13035 D93 -3.14153 -0.00002 -0.00146 0.00000 -0.00146 3.14019 D94 0.00440 -0.00004 -0.00222 0.00000 -0.00222 0.00218 D95 -0.00343 -0.00002 -0.00124 0.00000 -0.00124 -0.00467 D96 -3.14068 -0.00004 -0.00199 0.00000 -0.00200 3.14051 D97 -0.00009 -0.00000 -0.00013 0.00000 -0.00014 -0.00023 D98 -3.13230 -0.00003 -0.00119 0.00000 -0.00119 -3.13349 D99 3.13716 0.00002 0.00061 0.00000 0.00061 3.13777 D100 0.00495 -0.00001 -0.00045 0.00000 -0.00045 0.00450 D101 -3.12998 0.00005 0.00213 0.00000 0.00213 -3.12785 D102 0.01342 0.00001 -0.00164 0.00000 -0.00164 0.01178 D103 0.00379 -0.00013 -0.00227 0.00000 -0.00227 0.00152 D104 -3.13599 -0.00017 -0.00604 0.00000 -0.00604 3.14115 D105 -0.00990 0.00005 -0.00252 0.00000 -0.00252 -0.01242 D106 3.13032 -0.00006 -0.00283 0.00000 -0.00283 3.12750 D107 3.13971 0.00024 0.00199 0.00000 0.00199 -3.14148 D108 -0.00325 0.00013 0.00169 0.00000 0.00169 -0.00156 D109 3.13955 0.00006 0.00135 0.00000 0.00135 3.14091 D110 -0.00204 0.00005 0.00147 0.00000 0.00147 -0.00057 D111 -0.00386 0.00010 0.00516 0.00000 0.00516 0.00130 D112 3.13773 0.00008 0.00528 0.00000 0.00527 -3.14018 D113 3.14108 0.00004 0.00018 0.00000 0.00018 3.14126 D114 0.00085 -0.00003 -0.00095 0.00000 -0.00095 -0.00010 D115 -0.00052 0.00005 0.00007 0.00000 0.00007 -0.00045 D116 -3.14074 -0.00002 -0.00107 0.00000 -0.00107 3.14137 D117 0.00114 -0.00006 -0.00069 0.00000 -0.00069 0.00045 D118 -3.13937 -0.00008 -0.00048 0.00000 -0.00048 -3.13985 D119 3.14135 0.00002 0.00046 0.00000 0.00046 -3.14138 D120 0.00084 -0.00001 0.00067 0.00000 0.00067 0.00151 D121 3.14103 -0.00014 -0.00051 0.00000 -0.00051 3.14053 D122 0.00079 -0.00004 -0.00021 0.00000 -0.00021 0.00058 D123 -0.00162 -0.00012 -0.00071 0.00000 -0.00071 -0.00233 D124 3.14132 -0.00001 -0.00041 0.00000 -0.00041 3.14091 Item Value Threshold Converged? Maximum Force 0.002207 0.000002 NO RMS Force 0.000409 0.000001 NO Maximum Displacement 0.218913 0.000006 NO RMS Displacement 0.052265 0.000004 NO Predicted change in Energy=-1.522705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968308 7.955372 6.686507 2 9 0 -2.019393 10.796808 2.789586 3 9 0 2.378825 9.387771 -0.052643 4 8 0 1.083827 8.431267 4.461994 5 7 0 1.118016 11.202842 5.096184 6 7 0 2.107984 10.933252 5.974572 7 7 0 2.726310 12.597031 4.571969 8 7 0 -0.484533 7.381031 6.492701 9 7 0 3.762267 4.217194 11.990227 10 6 0 3.046208 11.793476 5.619294 11 6 0 1.505589 12.192135 4.268968 12 6 0 -0.108937 10.439301 5.109993 13 6 0 -0.055241 9.197940 4.175353 14 6 0 -1.351710 8.341124 4.375488 15 6 0 -1.366524 7.120114 3.446462 16 6 0 -1.470131 7.888014 5.805325 17 6 0 -2.186371 7.260916 8.045907 18 6 0 -0.863184 7.026771 7.770212 19 6 0 2.980684 4.698128 11.275780 20 6 0 0.125014 6.437419 8.684480 21 6 0 -0.109832 6.374002 10.066323 22 6 0 0.820370 5.802559 10.918840 23 6 0 2.017104 5.286656 10.399554 24 6 0 2.267562 5.352867 9.021907 25 6 0 1.327764 5.923530 8.177898 26 6 0 0.061618 9.652633 2.724354 27 6 0 1.181019 9.306482 1.965437 28 6 0 1.289418 9.736564 0.651445 29 6 0 0.315199 10.511976 0.041050 30 6 0 -0.806647 10.863654 0.784851 31 6 0 -0.912567 10.432686 2.097527 32 1 0 3.992680 11.846748 6.140525 33 1 0 0.873398 12.583313 3.484137 34 1 0 0.923335 8.011174 5.328620 35 1 0 -2.213426 8.973651 4.144982 36 1 0 -2.737843 7.044851 8.949691 37 1 0 -1.019906 6.790778 10.485357 38 1 0 0.631562 5.760559 11.986164 39 1 0 3.193545 4.954738 8.620759 40 1 0 1.516681 5.968694 7.111246 41 1 0 1.961846 8.702940 2.410901 42 1 0 0.434590 10.829890 -0.988618 43 1 0 -1.601278 11.466929 0.359821 44 1 0 -0.937025 11.092335 4.829896 45 1 0 -0.256040 10.114457 6.141251 46 1 0 -0.482844 6.502266 3.621241 47 1 0 -2.258568 6.514852 3.626916 48 1 0 -1.371470 7.433321 2.399524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915302 0.000000 3 F 8.721224 5.422912 0.000000 4 O 4.647013 4.245317 4.793107 0.000000 5 N 5.456485 3.915176 5.603084 2.843412 0.000000 6 N 5.928184 5.215170 6.228097 3.097857 1.350659 7 N 7.644929 5.379534 5.639781 4.479223 2.192071 8 N 2.556671 5.266535 7.420738 2.772457 4.373175 9 N 9.349013 12.703177 13.178751 9.033645 10.164603 10 C 7.214180 5.887352 6.197071 4.061371 2.083367 11 C 6.618943 4.069522 5.225258 3.789363 1.346551 12 C 4.102597 3.026870 5.826447 2.423796 1.445199 13 C 4.041760 2.886975 4.882281 1.402650 2.498818 14 C 2.846577 2.998545 5.883936 2.438739 3.848166 15 C 3.709617 3.791545 5.604787 2.958826 5.056006 16 C 1.739411 4.225808 7.167951 2.936386 4.264911 17 C 1.715127 6.337139 9.536826 4.990826 5.929471 18 C 2.543278 6.352688 8.791019 4.087513 5.339958 19 C 8.189113 11.584912 12.275510 7.997629 9.163419 20 C 3.983053 7.638883 9.493237 4.766984 6.047410 21 C 4.700507 8.726886 10.847566 6.088157 7.037583 22 C 6.074646 9.954474 11.647144 6.976416 7.947010 23 C 6.764842 10.225787 11.233807 6.783377 7.995958 24 C 6.296146 9.319673 9.931781 5.627662 7.138274 25 C 4.980849 7.999139 8.991524 4.489565 6.116543 26 C 5.268757 2.375710 3.626474 2.357125 3.024021 27 C 6.428912 3.625318 2.348190 2.647310 3.660837 28 C 7.597555 4.079706 1.343207 4.033157 4.683487 29 C 7.840902 3.617444 2.351844 4.946200 5.164900 30 C 6.925346 2.343967 3.609275 4.797060 4.733600 31 C 5.605524 1.355211 4.067965 3.685373 3.702480 32 H 7.993514 6.962485 6.856124 4.790032 3.125533 33 H 6.814083 3.470194 4.998661 4.270828 2.136407 34 H 4.122118 4.781852 5.742078 0.976358 3.206037 35 H 2.840086 2.280054 6.235409 3.356569 4.119780 36 H 2.450340 7.248465 10.616571 6.055306 6.856096 37 H 4.425360 8.733393 11.373003 6.587700 7.285616 38 H 6.772195 10.815194 12.694190 7.996896 8.793572 39 H 7.121345 9.762535 9.774633 5.816570 7.467881 40 H 4.923659 7.381820 7.984653 3.642824 5.622785 41 H 6.568568 4.514195 2.590736 2.247600 3.764612 42 H 8.874126 4.505326 2.595343 5.990332 6.134410 43 H 7.363882 2.554924 4.509351 5.766529 5.467855 44 H 4.172967 2.328459 6.143255 3.361618 2.075167 45 H 3.509323 3.848205 6.770148 2.729152 2.040779 46 H 4.205342 4.636349 5.478386 2.623428 5.180119 47 H 3.455420 4.369609 6.580139 3.942285 5.961319 48 H 4.604416 3.447463 4.888529 3.358297 5.261065 6 7 8 9 10 6 N 0.000000 7 N 2.262252 0.000000 8 N 4.428078 6.419141 0.000000 9 N 9.166799 11.239459 7.633345 0.000000 10 C 1.321542 1.358280 5.718273 9.924796 0.000000 11 C 2.203804 1.321329 5.661474 11.327406 2.087059 12 C 2.430273 3.603317 3.377272 10.051789 3.471040 13 C 3.305759 4.410005 2.975828 10.022647 4.294271 14 C 4.609304 5.897592 2.481203 10.057028 5.727781 15 C 5.744874 6.929262 3.182069 10.379179 6.784816 16 C 4.701598 6.426984 1.304194 8.894151 5.973655 17 C 6.018137 8.042189 2.307191 7.759394 7.335697 18 C 5.226161 7.358059 1.378735 6.862728 6.529263 19 C 8.230504 10.363324 6.487183 1.163014 9.074365 20 C 5.611442 7.849860 2.462893 5.393234 6.827597 21 C 6.515205 8.772555 3.731659 4.831809 7.688131 22 C 7.240701 9.491061 4.876992 3.509417 8.302448 23 C 7.174453 9.375783 5.089999 2.592215 8.139328 24 C 6.360221 8.514124 4.252571 3.512096 7.325675 25 C 5.528175 7.713254 2.872041 4.834484 6.629916 26 C 4.048644 4.379925 4.433835 11.362007 4.676715 27 C 4.424795 4.473214 5.193992 11.535169 4.797368 28 C 5.517045 5.061367 6.543371 12.850929 5.656564 29 C 6.212748 5.539867 7.215691 13.938773 6.341723 30 C 5.952573 5.461560 6.694174 13.806189 6.251472 31 C 4.940221 4.903945 5.367809 12.583796 5.470512 32 H 2.100975 2.151044 6.333411 9.616767 1.081818 33 H 3.232517 2.148685 6.161102 12.275629 3.147037 34 H 3.218570 4.985311 1.932423 8.175012 4.347056 35 H 5.085472 6.141025 3.322243 10.949003 6.147257 36 H 6.888617 8.935777 3.350705 7.713101 8.191229 37 H 6.876844 9.094772 4.071403 5.635348 8.077057 38 H 8.066958 10.300273 5.835215 3.490459 9.097453 39 H 6.627472 8.661158 4.893239 3.495816 7.469862 40 H 5.127232 7.200416 2.526292 5.649323 6.204310 41 H 4.206590 4.518690 4.938958 10.729721 4.584870 42 H 7.162189 6.268564 8.289123 14.941606 7.170324 43 H 6.750471 6.143886 7.453449 14.717085 7.026223 44 H 3.256942 3.968710 4.091876 10.982771 4.120788 45 H 2.507353 4.185718 2.765382 9.226864 3.741175 46 H 5.646610 6.953325 3.002919 9.658284 6.666584 47 H 6.640823 7.920545 3.479971 10.558156 7.744295 48 H 6.094021 6.940837 4.188495 11.343733 6.992407 11 12 13 14 15 11 C 0.000000 12 C 2.527141 0.000000 13 C 3.377892 1.554802 0.000000 14 C 4.796435 2.546827 1.566850 0.000000 15 C 5.886506 3.919932 2.562832 1.534332 0.000000 16 C 5.453509 2.974122 2.524802 1.504582 2.482870 17 C 7.225840 4.799735 4.824413 3.916055 4.674064 18 C 6.674637 4.392154 4.276653 3.672919 4.353950 19 C 10.364915 8.973504 8.937629 8.924971 9.276986 20 C 7.383731 5.370917 5.290103 4.936823 5.488860 21 C 8.370757 6.410294 6.533080 6.147962 6.779271 22 C 9.247540 7.490374 7.600653 7.346952 7.896512 23 C 9.248317 7.684352 7.637633 7.547719 7.947075 24 C 8.363409 6.842706 6.608258 6.604394 6.885879 25 C 7.389640 5.645206 5.353021 5.242391 5.574719 26 C 3.304535 2.517778 1.525058 2.538463 2.995778 27 C 3.706561 3.582666 2.534532 3.626979 3.669280 28 C 4.377560 4.725239 3.810007 4.774024 4.659609 29 C 4.702686 5.087175 4.353893 5.126260 5.092127 30 C 4.387524 4.401559 3.851586 4.421869 4.627281 31 C 3.695714 3.117822 2.564560 3.123553 3.605390 32 H 3.131716 4.457148 5.221470 6.630782 7.636761 33 H 1.081039 2.864468 3.577835 4.872554 5.904678 34 H 4.352278 2.647487 1.922511 2.488606 3.095151 35 H 4.919866 2.740119 2.170021 1.093517 2.154246 36 H 8.149258 5.759924 5.884424 4.952275 5.672011 37 H 8.613726 6.560193 6.822108 6.312224 7.055115 38 H 10.083859 8.349892 8.561311 8.277383 8.875091 39 H 8.612038 7.301527 6.951331 7.081616 7.228861 40 H 6.841776 5.160812 4.638797 4.619575 4.803050 41 H 3.979330 3.819449 2.725245 3.869130 3.828286 42 H 5.535789 6.135229 5.437812 6.177253 6.056103 43 H 5.045788 5.084017 4.700726 5.094950 5.336409 44 H 2.736889 1.091163 2.189681 2.819151 4.228109 45 H 3.305378 1.091172 2.178319 2.731872 4.178654 46 H 6.062016 4.225688 2.785058 2.169151 1.092325 47 H 6.841978 4.713993 3.514882 2.172101 1.093000 48 H 5.866737 4.239876 2.828411 2.174610 1.092795 16 17 18 19 20 16 C 0.000000 17 C 2.434432 0.000000 18 C 2.229553 1.371735 0.000000 19 C 7.740221 6.610479 5.699729 0.000000 20 C 3.596977 2.535434 1.469611 4.230228 0.000000 21 C 4.722155 3.029969 2.503152 3.717880 1.403091 22 C 5.978592 4.406931 3.774508 2.452373 2.424651 23 C 6.327307 5.206396 4.270539 1.429204 2.801025 24 C 5.544702 4.942747 3.764341 2.452993 2.424999 25 C 4.161312 3.762336 2.486685 3.718955 1.402610 26 C 3.866848 6.252415 5.762907 10.305094 6.772349 27 C 4.877026 7.245397 6.562870 10.543160 7.381884 28 C 6.131453 8.537448 7.915397 11.879508 8.761839 29 C 6.580232 8.994720 8.560093 12.927676 9.557566 30 C 5.873653 8.222305 7.969952 12.744300 9.102949 31 C 4.531446 6.860462 6.616801 11.501431 7.773460 32 H 6.754720 7.927233 7.033312 8.859896 7.119788 33 H 5.738107 7.648519 7.229199 11.283905 8.085521 34 H 2.443583 4.197239 3.181521 7.111798 3.791545 35 H 2.118451 4.260448 4.330796 9.803427 5.701563 36 H 3.493574 1.080569 2.214914 6.604495 2.938581 37 H 4.827974 2.744556 2.729884 4.583523 2.163068 38 H 6.866291 5.071237 4.648850 2.674281 3.408203 39 H 6.187136 5.881531 4.633983 2.675873 3.408560 40 H 3.782892 4.031877 2.686545 4.593581 2.152093 41 H 4.895374 7.144259 6.285901 9.780728 6.918405 42 H 7.644623 10.061296 9.636651 13.946203 10.628192 43 H 6.517618 8.781162 8.670276 13.637053 9.878056 44 H 3.391657 5.155906 5.017940 9.888568 6.136285 45 H 2.558106 3.936571 3.543436 8.134887 4.487072 46 H 2.768620 4.801586 4.199253 8.593190 5.100009 47 H 2.693079 4.482110 4.401825 9.447507 5.591638 48 H 3.437435 5.707489 5.409984 10.257214 6.536968 21 22 23 24 25 21 C 0.000000 22 C 1.385138 0.000000 23 C 2.411892 1.402850 0.000000 24 C 2.790255 2.427951 1.401794 0.000000 25 C 2.415731 2.790134 2.411753 1.386083 0.000000 26 C 8.042594 9.085614 9.044025 7.938095 6.726848 27 C 8.711492 9.621382 9.380425 8.161214 7.075350 28 C 10.094783 11.005262 10.740430 9.499378 8.437310 29 C 10.854012 11.864238 11.725999 10.539635 9.396139 30 C 10.333840 11.443758 11.468173 10.376349 9.144270 31 C 8.978809 10.112207 10.197463 9.157774 7.894460 32 H 7.886282 8.332351 8.067034 7.310874 6.807143 33 H 9.102058 10.062616 10.117918 9.213573 8.160304 34 H 5.117968 6.011584 5.859497 4.744882 3.555307 35 H 6.800410 8.071240 8.403035 7.548095 6.173142 36 H 2.933146 4.252260 5.272843 5.284137 4.287445 37 H 1.085139 2.133331 3.390159 3.875142 3.404121 38 H 2.147502 1.084708 2.159083 3.410210 3.874809 39 H 3.875082 3.410563 2.158308 1.084836 2.148446 40 H 3.397396 3.874303 3.395374 2.143289 1.084194 41 H 8.265669 9.060916 8.688649 7.417671 6.433151 42 H 11.931599 12.930988 12.764101 11.557170 10.435284 43 H 11.062481 12.224661 12.332263 11.286337 10.021521 44 H 7.096977 8.255024 8.570524 7.796398 6.561627 45 H 5.423888 6.525065 6.827004 6.110604 4.921406 46 H 6.457142 7.446000 7.326185 6.168715 4.937243 47 H 6.789910 7.947288 8.102991 7.137366 5.824335 48 H 7.841791 8.946636 8.949362 7.837524 6.554001 26 27 28 29 30 26 C 0.000000 27 C 1.396007 0.000000 28 C 2.410703 1.386829 0.000000 29 C 2.828939 2.430252 1.386705 0.000000 30 C 2.445839 2.787361 2.383615 1.391207 0.000000 31 C 1.396578 2.380942 2.724789 2.396413 1.385666 32 H 5.651338 5.638241 6.472287 7.246315 7.258323 33 H 3.134508 3.624735 4.037474 4.056707 3.614682 34 H 3.196740 3.613202 4.998695 5.880666 5.636960 35 H 2.766772 4.047647 5.005672 5.059906 4.103854 36 H 7.307005 8.321794 9.608592 10.035233 9.218318 37 H 8.342247 9.152152 10.522189 11.167514 10.523004 38 H 10.062515 10.643799 12.029848 12.859308 12.392717 39 H 8.163748 8.202515 9.486913 10.619754 10.598032 40 H 5.910452 6.142708 7.481813 8.489561 8.329572 41 H 2.147333 1.082771 2.148540 3.405915 3.870049 42 H 3.912954 3.406518 2.148465 1.084223 2.164949 43 H 3.412903 3.871266 3.381617 2.164817 1.084449 44 H 2.739221 3.985035 4.924897 4.983766 4.053600 45 H 3.462567 4.489475 5.715698 6.139771 5.436495 46 H 3.320491 3.657015 4.735112 5.434374 5.212645 47 H 4.005441 4.731223 5.641016 5.954806 5.394209 48 H 2.661692 3.195679 3.929508 4.229110 3.833195 31 32 33 34 35 31 C 0.000000 32 H 6.512055 0.000000 33 H 3.120507 4.162793 0.000000 34 H 4.435563 4.979127 4.930423 0.000000 35 H 2.830740 7.124089 4.795296 3.488071 0.000000 36 H 7.858830 8.732100 8.578339 5.239290 5.203894 37 H 9.144983 8.340649 9.281980 5.644244 6.811005 38 H 11.045282 9.083519 10.903803 7.033725 8.938795 39 H 9.456248 7.368174 9.484889 5.033272 8.088238 40 H 7.139038 6.451697 7.571191 2.775165 5.634022 41 H 3.369344 5.283740 4.170594 3.173346 4.529152 42 H 3.390707 8.032353 4.824167 6.934806 6.067245 43 H 2.136259 8.053147 4.139044 6.557810 4.573685 44 H 2.810974 5.156441 2.704018 3.633624 2.566540 45 H 4.109015 4.588296 3.798834 2.544621 3.019584 46 H 4.237283 7.412194 6.231961 2.677553 3.062183 47 H 4.415900 8.592175 6.830507 3.906314 2.513190 48 H 3.049260 7.889711 5.721734 3.765587 2.475506 36 37 38 39 40 36 H 0.000000 37 H 2.318217 0.000000 38 H 4.714071 2.457869 0.000000 39 H 6.297470 4.959933 4.305700 0.000000 40 H 4.758043 4.300549 4.958990 2.473582 0.000000 41 H 8.221442 8.817258 10.105094 7.357203 5.455962 42 H 11.097786 12.250800 13.931328 11.596093 9.508415 43 H 9.727919 11.168297 13.142301 11.560366 9.248459 44 H 6.049610 7.105949 9.060932 8.312783 6.121841 45 H 4.844498 5.522825 7.342157 6.683584 4.612026 46 H 5.811351 6.891137 8.471362 6.395769 4.057455 47 H 5.370525 6.974857 8.876871 7.556320 5.166368 48 H 6.702430 8.118937 9.935488 8.104720 5.717243 41 42 43 44 45 41 H 0.000000 42 H 4.291056 0.000000 43 H 4.954030 2.523661 0.000000 44 H 4.468131 5.983754 4.534657 0.000000 45 H 4.563651 7.198879 6.088003 1.771903 0.000000 46 H 3.504911 6.389117 6.044471 4.768214 4.410195 47 H 4.906967 6.868465 5.969004 4.913959 4.825884 48 H 3.566940 5.126212 4.525837 4.414050 4.736369 46 47 48 46 H 0.000000 47 H 1.775778 0.000000 48 H 1.774573 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300210 0.0722633 0.0653914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.0110345447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000870 0.004076 -0.003359 Rot= 1.000000 -0.000044 -0.000047 -0.000167 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1110 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 308. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1110 585. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20518631 A.U. after 10 cycles NFock= 10 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 0.000220240 0.000159700 -0.000042154 2 9 0.000149487 0.000161863 0.000036623 3 9 0.000223203 -0.000079655 -0.000129993 4 8 0.000265101 0.000414244 0.000106148 5 7 0.000627900 0.000015771 0.000252044 6 7 -0.000052467 -0.000322811 0.000120073 7 7 0.000189712 0.000177034 -0.000108617 8 7 0.000276289 0.000184232 0.000034174 9 7 -0.000000777 0.000080758 -0.000078264 10 6 -0.000505615 0.000116605 -0.000278137 11 6 -0.000256741 -0.000081479 0.000210665 12 6 0.000009217 -0.000239326 -0.000275471 13 6 -0.000432664 0.000046367 -0.000118587 14 6 0.000317180 0.000141888 0.000130494 15 6 0.000015443 -0.000041152 0.000070763 16 6 -0.000648738 -0.000054053 -0.000064794 17 6 0.000014155 -0.000086711 -0.000126296 18 6 0.000156414 -0.000010174 0.000001926 19 6 0.000036213 -0.000172305 0.000188788 20 6 0.000126319 -0.000032784 -0.000036187 21 6 0.000009289 -0.000008027 -0.000195459 22 6 0.000189752 -0.000074617 -0.000053768 23 6 -0.000073039 0.000094428 -0.000055582 24 6 -0.000007750 -0.000019493 0.000163012 25 6 -0.000258751 0.000129808 0.000036131 26 6 -0.000095416 -0.000209493 -0.000114484 27 6 0.000070437 0.000046960 0.000081532 28 6 -0.000427161 0.000191766 0.000245552 29 6 0.000235901 -0.000109404 -0.000144899 30 6 -0.000033683 -0.000033257 0.000112833 31 6 -0.000103892 0.000131791 0.000019262 32 1 -0.000036502 -0.000018002 -0.000016361 33 1 0.000060755 0.000033356 -0.000063106 34 1 -0.000104658 -0.000532702 0.000138836 35 1 0.000047356 0.000013403 0.000001499 36 1 -0.000038724 0.000022974 -0.000048959 37 1 -0.000012073 -0.000000462 -0.000016060 38 1 0.000032612 -0.000011302 -0.000018138 39 1 -0.000028061 0.000012267 0.000037571 40 1 -0.000007774 0.000012950 -0.000016746 41 1 0.000002878 -0.000006697 -0.000024711 42 1 -0.000034089 0.000011890 0.000031875 43 1 0.000001057 0.000001902 -0.000012488 44 1 -0.000027016 0.000151652 -0.000165853 45 1 -0.000068607 -0.000066568 0.000117544 46 1 0.000011514 -0.000038645 -0.000011175 47 1 -0.000025252 -0.000061018 0.000021549 48 1 -0.000008971 -0.000043471 0.000057395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648738 RMS 0.000163936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538154 RMS 0.000126869 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= -1.43D-04 DEPred=-1.52D-04 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.1213D-01 4.6113D-01 Trust test= 9.39D-01 RLast= 1.54D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00313 0.00504 0.00689 0.00843 Eigenvalues --- 0.01096 0.01167 0.01276 0.01489 0.01638 Eigenvalues --- 0.01693 0.01706 0.01748 0.01791 0.01898 Eigenvalues --- 0.01997 0.02069 0.02075 0.02131 0.02138 Eigenvalues --- 0.02171 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 0.02524 0.02549 0.04182 0.04493 Eigenvalues --- 0.04902 0.05383 0.05447 0.05581 0.05612 Eigenvalues --- 0.05901 0.06660 0.07199 0.09595 0.12695 Eigenvalues --- 0.15648 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16037 0.16412 0.16596 Eigenvalues --- 0.17523 0.18726 0.20003 0.21890 0.22028 Eigenvalues --- 0.22347 0.22813 0.23169 0.23513 0.23707 Eigenvalues --- 0.23757 0.24249 0.24624 0.24839 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25104 Eigenvalues --- 0.25926 0.26353 0.27273 0.29035 0.29353 Eigenvalues --- 0.30457 0.30657 0.33288 0.34086 0.34422 Eigenvalues --- 0.34493 0.34560 0.34606 0.34665 0.35323 Eigenvalues --- 0.35344 0.35414 0.35418 0.35450 0.35493 Eigenvalues --- 0.35496 0.35672 0.35810 0.35841 0.35946 Eigenvalues --- 0.36103 0.39082 0.41030 0.41619 0.42344 Eigenvalues --- 0.42845 0.42993 0.44821 0.45369 0.45752 Eigenvalues --- 0.46624 0.46646 0.46876 0.46887 0.47471 Eigenvalues --- 0.47703 0.48013 0.48101 0.49085 0.51912 Eigenvalues --- 0.51966 0.53629 0.54152 0.56576 0.59071 Eigenvalues --- 0.62373 0.63584 1.26242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.77595973D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.64154 -0.47820 -0.19907 -0.68120 Iteration 1 RMS(Cart)= 0.01978859 RMS(Int)= 0.00010659 Iteration 2 RMS(Cart)= 0.00016857 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28701 -0.00031 -0.00007 -0.00254 -0.00261 3.28440 R2 3.24112 0.00002 -0.00018 0.00003 -0.00016 3.24096 R3 2.56098 -0.00006 -0.00020 -0.00064 -0.00084 2.56013 R4 2.53829 0.00027 0.00040 0.00171 0.00211 2.54040 R5 2.65062 0.00025 0.00036 0.00151 0.00188 2.65250 R6 1.84505 0.00037 0.00014 0.00258 0.00272 1.84777 R7 2.55238 -0.00027 0.00024 -0.00118 -0.00094 2.55144 R8 2.54461 -0.00007 -0.00040 -0.00056 -0.00096 2.54366 R9 2.73103 -0.00002 0.00041 0.00103 0.00144 2.73247 R10 2.49735 0.00004 0.00004 0.00009 0.00014 2.49749 R11 2.56678 -0.00005 0.00006 0.00004 0.00010 2.56688 R12 2.49695 -0.00013 0.00056 -0.00006 0.00050 2.49745 R13 2.46457 0.00011 0.00006 0.00097 0.00103 2.46560 R14 2.60543 -0.00016 0.00007 -0.00005 0.00002 2.60545 R15 2.19778 -0.00008 0.00008 0.00007 0.00015 2.19793 R16 2.04434 -0.00004 0.00010 -0.00028 -0.00018 2.04415 R17 2.04287 0.00002 -0.00003 -0.00009 -0.00012 2.04275 R18 2.93815 -0.00031 -0.00004 -0.00113 -0.00118 2.93697 R19 2.06200 0.00015 -0.00014 0.00026 0.00013 2.06213 R20 2.06202 0.00014 -0.00006 -0.00002 -0.00009 2.06193 R21 2.96092 -0.00040 -0.00033 -0.00059 -0.00092 2.96000 R22 2.88194 -0.00006 0.00022 -0.00156 -0.00134 2.88060 R23 2.89947 0.00006 -0.00000 0.00025 0.00025 2.89972 R24 2.84325 -0.00034 -0.00010 0.00005 -0.00005 2.84319 R25 2.06645 -0.00003 -0.00012 -0.00015 -0.00027 2.06617 R26 2.06419 0.00003 0.00005 0.00008 0.00012 2.06432 R27 2.06547 0.00006 -0.00008 0.00022 0.00014 2.06561 R28 2.06508 -0.00007 0.00001 -0.00019 -0.00018 2.06490 R29 2.59220 0.00008 0.00005 -0.00008 -0.00004 2.59217 R30 2.04198 -0.00003 0.00005 -0.00012 -0.00007 2.04191 R31 2.77716 -0.00003 -0.00003 0.00014 0.00011 2.77727 R32 2.70080 0.00013 -0.00017 0.00023 0.00006 2.70086 R33 2.65146 -0.00014 0.00018 -0.00022 -0.00004 2.65142 R34 2.65055 -0.00024 0.00022 -0.00048 -0.00026 2.65029 R35 2.61753 0.00011 -0.00003 0.00044 0.00041 2.61794 R36 2.05062 0.00000 -0.00005 -0.00011 -0.00016 2.05045 R37 2.65100 -0.00020 0.00018 -0.00058 -0.00039 2.65061 R38 2.04980 -0.00002 -0.00001 -0.00018 -0.00019 2.04961 R39 2.64901 -0.00011 0.00015 -0.00024 -0.00009 2.64891 R40 2.61932 0.00014 -0.00005 0.00052 0.00047 2.61979 R41 2.05004 -0.00004 0.00001 -0.00025 -0.00024 2.04980 R42 2.04883 0.00002 -0.00000 -0.00001 -0.00001 2.04882 R43 2.63807 -0.00008 0.00012 -0.00039 -0.00027 2.63780 R44 2.63915 0.00006 0.00002 0.00016 0.00019 2.63934 R45 2.62073 -0.00008 -0.00001 -0.00048 -0.00049 2.62024 R46 2.04614 -0.00000 -0.00002 0.00011 0.00009 2.04623 R47 2.62049 -0.00013 -0.00001 -0.00045 -0.00046 2.62003 R48 2.62900 0.00010 -0.00003 0.00039 0.00036 2.62936 R49 2.04889 -0.00003 0.00002 -0.00013 -0.00011 2.04877 R50 2.61853 -0.00003 0.00004 0.00007 0.00012 2.61864 R51 2.04931 0.00001 -0.00002 -0.00001 -0.00003 2.04928 A1 1.56397 -0.00012 0.00003 0.00005 0.00007 1.56404 A2 1.85780 0.00025 -0.00061 -0.00171 -0.00232 1.85548 A3 1.91261 0.00026 -0.00027 0.00256 0.00228 1.91489 A4 2.10668 0.00016 0.00056 0.00091 0.00146 2.10814 A5 2.26320 -0.00042 -0.00028 -0.00331 -0.00360 2.25959 A6 1.78810 -0.00039 0.00075 -0.00421 -0.00346 1.78464 A7 1.78556 -0.00029 0.00051 -0.00341 -0.00290 1.78266 A8 1.96134 -0.00006 -0.00031 0.00069 0.00038 1.96172 A9 2.00995 0.00038 -0.00086 0.00456 0.00370 2.01365 A10 2.12193 -0.00020 0.00043 -0.00254 -0.00211 2.11982 A11 2.15128 -0.00018 0.00043 -0.00202 -0.00159 2.14969 A12 1.92855 0.00003 -0.00012 0.00050 0.00037 1.92892 A13 2.14543 0.00007 -0.00014 0.00089 0.00074 2.14617 A14 2.20915 -0.00010 0.00028 -0.00141 -0.00114 2.20801 A15 1.96791 0.00022 -0.00033 0.00209 0.00176 1.96967 A16 1.90250 -0.00015 -0.00027 -0.00248 -0.00275 1.89975 A17 1.85539 -0.00000 0.00057 -0.00024 0.00033 1.85572 A18 1.92808 -0.00003 0.00012 0.00125 0.00137 1.92944 A19 1.91250 -0.00011 0.00016 -0.00146 -0.00130 1.91120 A20 1.89490 0.00007 -0.00024 0.00076 0.00052 1.89542 A21 1.91941 0.00013 -0.00018 -0.00142 -0.00160 1.91781 A22 1.92511 -0.00014 -0.00079 0.00211 0.00130 1.92641 A23 1.87043 -0.00002 0.00067 -0.00068 -0.00001 1.87042 A24 1.90841 -0.00021 -0.00034 -0.00063 -0.00097 1.90745 A25 1.91404 -0.00010 0.00001 0.00073 0.00074 1.91478 A26 1.92620 0.00035 0.00067 -0.00011 0.00056 1.92676 A27 1.94531 0.00030 0.00005 0.00144 0.00149 1.94680 A28 1.92964 -0.00044 -0.00109 0.00019 -0.00090 1.92874 A29 1.88473 0.00005 0.00053 -0.00053 -0.00000 1.88473 A30 1.91240 0.00002 0.00009 -0.00103 -0.00096 1.91144 A31 1.90188 -0.00006 0.00014 -0.00021 -0.00007 1.90181 A32 1.88862 0.00012 0.00034 0.00011 0.00045 1.88906 A33 1.92349 0.00003 0.00026 0.00086 0.00111 1.92461 A34 1.92687 0.00001 -0.00030 -0.00017 -0.00047 1.92640 A35 1.93055 0.00003 0.00009 -0.00013 -0.00004 1.93051 A36 1.89717 -0.00003 -0.00009 -0.00050 -0.00059 1.89659 A37 1.89554 -0.00002 0.00016 0.00014 0.00029 1.89583 A38 1.88935 -0.00001 -0.00012 -0.00022 -0.00034 1.88901 A39 1.98118 0.00018 0.00018 -0.00004 0.00013 1.98130 A40 2.13834 0.00036 0.00036 0.00240 0.00274 2.14108 A41 2.16332 -0.00054 -0.00045 -0.00240 -0.00287 2.16045 A42 1.92793 0.00011 -0.00009 0.00079 0.00070 1.92862 A43 2.10739 -0.00012 -0.00011 -0.00119 -0.00130 2.10609 A44 2.24754 0.00001 0.00021 0.00048 0.00069 2.24823 A45 1.99028 -0.00011 0.00021 -0.00151 -0.00130 1.98897 A46 2.08841 0.00000 -0.00010 0.00093 0.00083 2.08924 A47 2.20439 0.00011 -0.00011 0.00058 0.00048 2.20486 A48 2.11562 0.00002 -0.00011 -0.00039 -0.00050 2.11513 A49 2.09306 0.00003 -0.00006 0.00072 0.00066 2.09372 A50 2.07450 -0.00005 0.00017 -0.00033 -0.00016 2.07434 A51 2.10877 0.00005 -0.00010 0.00026 0.00016 2.10893 A52 2.09824 -0.00004 0.00020 -0.00006 0.00014 2.09838 A53 2.07601 -0.00000 -0.00010 -0.00020 -0.00029 2.07572 A54 2.09068 0.00004 -0.00018 -0.00006 -0.00024 2.09044 A55 2.09982 0.00001 -0.00019 -0.00014 -0.00033 2.09949 A56 2.09264 -0.00005 0.00037 0.00020 0.00057 2.09322 A57 2.09398 0.00003 -0.00014 0.00007 -0.00007 2.09391 A58 2.09615 0.00007 -0.00023 -0.00007 -0.00030 2.09585 A59 2.09305 -0.00010 0.00037 -0.00000 0.00037 2.09342 A60 2.09062 0.00006 -0.00028 -0.00006 -0.00033 2.09029 A61 2.09276 -0.00006 0.00037 0.00018 0.00054 2.09330 A62 2.09980 -0.00001 -0.00009 -0.00012 -0.00021 2.09959 A63 2.10869 0.00001 0.00001 0.00020 0.00021 2.10890 A64 2.08229 -0.00002 0.00021 0.00050 0.00071 2.08300 A65 2.09217 0.00001 -0.00022 -0.00070 -0.00092 2.09125 A66 2.09989 -0.00011 0.00027 -0.00086 -0.00060 2.09929 A67 2.14137 0.00007 -0.00007 0.00039 0.00031 2.14168 A68 2.04186 0.00004 -0.00017 0.00043 0.00025 2.04211 A69 2.09539 -0.00003 0.00002 -0.00052 -0.00049 2.09490 A70 2.08611 0.00004 0.00017 0.00069 0.00086 2.08697 A71 2.10168 -0.00001 -0.00018 -0.00017 -0.00036 2.10132 A72 2.07090 -0.00007 -0.00015 -0.00083 -0.00098 2.06993 A73 2.07632 -0.00003 0.00003 -0.00007 -0.00005 2.07627 A74 2.13596 0.00010 0.00012 0.00090 0.00102 2.13699 A75 2.06296 -0.00006 -0.00011 -0.00061 -0.00073 2.06223 A76 2.09975 0.00007 0.00023 0.00113 0.00136 2.10111 A77 2.12048 -0.00001 -0.00012 -0.00052 -0.00064 2.11985 A78 2.08231 0.00002 0.00002 0.00020 0.00022 2.08253 A79 2.11994 -0.00002 -0.00015 -0.00055 -0.00069 2.11925 A80 2.08093 0.00000 0.00013 0.00035 0.00047 2.08141 A81 2.08354 0.00003 -0.00012 -0.00009 -0.00021 2.08333 A82 2.05176 0.00003 -0.00000 0.00048 0.00047 2.05223 A83 2.14788 -0.00006 0.00013 -0.00039 -0.00027 2.14762 A84 3.13967 0.00010 0.00058 0.00361 0.00419 3.14387 A85 3.14452 -0.00011 -0.00077 -0.00202 -0.00279 3.14173 D1 0.00267 -0.00012 -0.00041 -0.00276 -0.00317 -0.00050 D2 3.11676 -0.00002 0.00087 -0.00424 -0.00338 3.11338 D3 0.00531 0.00010 0.00028 0.00334 0.00362 0.00892 D4 -3.11121 0.00003 -0.00011 0.00001 -0.00009 -3.11130 D5 1.24041 0.00016 0.00357 0.02340 0.02697 1.26739 D6 -0.86585 0.00043 0.00463 0.02375 0.02838 -0.83747 D7 -2.96325 0.00011 0.00388 0.02309 0.02696 -2.93628 D8 0.00279 0.00003 -0.00001 0.00024 0.00023 0.00302 D9 3.10790 0.00004 -0.00008 0.00412 0.00408 3.11197 D10 -0.00437 -0.00001 0.00019 -0.00038 -0.00020 -0.00457 D11 -3.13436 -0.00002 0.00038 0.00144 0.00181 -3.13255 D12 -3.10521 -0.00004 0.00020 -0.00485 -0.00464 -3.10985 D13 0.04800 -0.00005 0.00039 -0.00303 -0.00263 0.04536 D14 -1.58188 0.00004 0.00043 0.00861 0.00904 -1.57284 D15 2.55346 0.00003 0.00070 0.00739 0.00809 2.56155 D16 0.51400 0.00003 0.00080 0.00788 0.00868 0.52268 D17 1.51505 0.00008 0.00038 0.01353 0.01391 1.52896 D18 -0.63280 0.00007 0.00065 0.01230 0.01295 -0.61984 D19 -2.67226 0.00007 0.00076 0.01279 0.01355 -2.65871 D20 -0.00041 -0.00004 -0.00016 -0.00004 -0.00020 -0.00060 D21 3.13297 0.00001 -0.00002 0.00050 0.00048 3.13346 D22 -0.00210 0.00003 0.00027 -0.00017 0.00009 -0.00201 D23 -3.13533 -0.00001 0.00012 -0.00072 -0.00060 -3.13592 D24 0.00379 -0.00001 -0.00026 0.00032 0.00006 0.00385 D25 3.13325 -0.00000 -0.00045 -0.00157 -0.00202 3.13123 D26 -0.00993 0.00010 0.00043 0.00136 0.00180 -0.00814 D27 -3.12356 -0.00001 -0.00085 0.00277 0.00190 -3.12166 D28 0.01433 -0.00002 -0.00022 0.00130 0.00108 0.01540 D29 3.14097 -0.00002 -0.00002 0.00129 0.00127 -3.14094 D30 0.91162 0.00010 0.00545 -0.01232 -0.00687 0.90475 D31 3.02790 -0.00012 0.00412 -0.01101 -0.00689 3.02102 D32 -1.14103 0.00011 0.00474 -0.01109 -0.00634 -1.14737 D33 3.04514 0.00005 0.00496 -0.01315 -0.00819 3.03695 D34 -1.12175 -0.00018 0.00363 -0.01184 -0.00821 -1.12996 D35 0.99250 0.00005 0.00425 -0.01192 -0.00766 0.98484 D36 -1.15108 0.00004 0.00484 -0.01236 -0.00752 -1.15860 D37 0.96521 -0.00018 0.00351 -0.01106 -0.00754 0.95767 D38 3.07946 0.00005 0.00413 -0.01113 -0.00700 3.07246 D39 -1.05528 0.00008 -0.00174 0.00463 0.00288 -1.05239 D40 1.07632 0.00000 -0.00239 0.00444 0.00206 1.07838 D41 3.13945 -0.00006 -0.00228 0.00437 0.00208 3.14154 D42 3.11507 0.00014 -0.00079 0.00546 0.00467 3.11975 D43 -1.03651 0.00006 -0.00143 0.00527 0.00385 -1.03267 D44 1.02662 -0.00000 -0.00132 0.00520 0.00387 1.03049 D45 1.00821 0.00018 -0.00100 0.00503 0.00402 1.01224 D46 3.13981 0.00011 -0.00165 0.00484 0.00320 -3.14018 D47 -1.08024 0.00004 -0.00154 0.00477 0.00322 -1.07702 D48 -0.02217 0.00007 0.00285 0.01624 0.01909 -0.00308 D49 3.13236 0.00017 0.00284 0.01989 0.02273 -3.12810 D50 2.06081 0.00016 0.00302 0.01455 0.01758 2.07839 D51 -1.06784 0.00026 0.00302 0.01820 0.02121 -1.04663 D52 -2.11888 0.00005 0.00304 0.01417 0.01720 -2.10167 D53 1.03566 0.00015 0.00303 0.01781 0.02084 1.05649 D54 1.00800 -0.00018 -0.00008 -0.00021 -0.00029 1.00771 D55 3.10401 -0.00020 -0.00020 -0.00039 -0.00060 3.10342 D56 -1.08836 -0.00019 -0.00049 -0.00086 -0.00135 -1.08971 D57 -1.13352 0.00016 0.00123 -0.00072 0.00052 -1.13301 D58 0.96250 0.00014 0.00110 -0.00089 0.00020 0.96270 D59 3.05331 0.00015 0.00081 -0.00136 -0.00055 3.05276 D60 3.08626 0.00003 0.00070 -0.00013 0.00057 3.08684 D61 -1.10090 0.00001 0.00057 -0.00030 0.00026 -1.10064 D62 0.98991 0.00002 0.00029 -0.00077 -0.00049 0.98942 D63 2.37273 -0.00008 0.00209 0.00397 0.00606 2.37879 D64 -0.79927 0.00004 0.00351 0.00238 0.00588 -0.79338 D65 -1.75966 0.00002 0.00146 0.00521 0.00668 -1.75298 D66 1.35153 0.00014 0.00288 0.00363 0.00651 1.35804 D67 0.31197 0.00003 0.00187 0.00444 0.00631 0.31828 D68 -2.86003 0.00015 0.00329 0.00285 0.00613 -2.85389 D69 -0.01203 -0.00007 -0.00009 -0.00334 -0.00344 -0.01547 D70 -3.13750 -0.00007 -0.00031 -0.00334 -0.00365 -3.14116 D71 3.10192 0.00001 0.00032 0.00030 0.00062 3.10254 D72 -0.02355 0.00001 0.00010 0.00030 0.00040 -0.02315 D73 2.85890 0.00003 0.00010 0.00223 0.00233 2.86123 D74 -0.28463 0.00003 0.00025 0.00288 0.00313 -0.28150 D75 -0.29963 0.00002 0.00033 0.00221 0.00254 -0.29709 D76 2.84002 0.00003 0.00049 0.00286 0.00334 2.84336 D77 3.12825 0.00001 0.00019 0.00143 0.00161 3.12986 D78 -0.03295 0.00001 0.00045 0.00148 0.00193 -0.03102 D79 -0.01142 0.00000 0.00004 0.00078 0.00082 -0.01060 D80 3.11056 0.00000 0.00030 0.00084 0.00114 3.11170 D81 -3.13153 -0.00001 -0.00021 -0.00126 -0.00148 -3.13300 D82 0.00179 -0.00000 -0.00029 -0.00133 -0.00162 0.00017 D83 0.00817 -0.00000 -0.00007 -0.00063 -0.00070 0.00748 D84 3.14149 0.00000 -0.00014 -0.00069 -0.00084 3.14065 D85 0.00667 -0.00000 0.00004 -0.00030 -0.00026 0.00641 D86 3.13845 -0.00000 0.00012 -0.00037 -0.00024 3.13820 D87 -3.11556 -0.00000 -0.00022 -0.00035 -0.00057 -3.11614 D88 0.01622 -0.00000 -0.00014 -0.00042 -0.00056 0.01565 D89 3.13980 -0.00000 -0.00007 -0.00074 -0.00081 3.13899 D90 0.00147 0.00000 -0.00009 -0.00035 -0.00044 0.00103 D91 0.00798 -0.00000 -0.00015 -0.00067 -0.00082 0.00716 D92 -3.13035 0.00000 -0.00016 -0.00028 -0.00045 -3.13080 D93 3.14019 0.00000 0.00004 0.00090 0.00094 3.14112 D94 0.00218 -0.00000 0.00016 0.00067 0.00084 0.00302 D95 -0.00467 -0.00000 0.00006 0.00051 0.00056 -0.00411 D96 3.14051 -0.00000 0.00018 0.00028 0.00047 3.14097 D97 -0.00023 0.00000 0.00002 -0.00001 0.00001 -0.00022 D98 -3.13349 -0.00001 0.00010 0.00005 0.00014 -3.13335 D99 3.13777 0.00000 -0.00011 0.00021 0.00011 3.13788 D100 0.00450 -0.00000 -0.00003 0.00027 0.00024 0.00474 D101 -3.12785 0.00002 -0.00012 0.00121 0.00108 -3.12677 D102 0.01178 0.00005 0.00044 0.00270 0.00314 0.01492 D103 0.00152 -0.00007 -0.00011 -0.00223 -0.00235 -0.00083 D104 3.14115 -0.00004 0.00045 -0.00075 -0.00029 3.14086 D105 -0.01242 0.00008 0.00037 0.00177 0.00213 -0.01029 D106 3.12750 -0.00002 0.00010 -0.00075 -0.00066 3.12684 D107 -3.14148 0.00018 0.00035 0.00531 0.00566 -3.13582 D108 -0.00156 0.00007 0.00007 0.00279 0.00287 0.00131 D109 3.14091 0.00003 -0.00002 0.00066 0.00064 3.14155 D110 -0.00057 0.00002 0.00007 0.00015 0.00023 -0.00034 D111 0.00130 -0.00000 -0.00060 -0.00084 -0.00143 -0.00014 D112 -3.14018 -0.00001 -0.00051 -0.00134 -0.00185 3.14116 D113 3.14126 0.00003 0.00011 0.00100 0.00111 -3.14082 D114 -0.00010 -0.00001 0.00011 -0.00028 -0.00016 -0.00026 D115 -0.00045 0.00003 0.00001 0.00151 0.00153 0.00107 D116 3.14137 -0.00001 0.00002 0.00023 0.00026 -3.14155 D117 0.00045 -0.00004 -0.00005 -0.00100 -0.00105 -0.00060 D118 -3.13985 -0.00006 -0.00012 -0.00206 -0.00219 3.14115 D119 -3.14138 0.00001 -0.00007 0.00029 0.00023 -3.14115 D120 0.00151 -0.00002 -0.00013 -0.00077 -0.00091 0.00060 D121 3.14053 -0.00012 -0.00026 -0.00366 -0.00392 3.13661 D122 0.00058 -0.00002 0.00001 -0.00118 -0.00118 -0.00059 D123 -0.00233 -0.00010 -0.00020 -0.00262 -0.00281 -0.00514 D124 3.14091 0.00001 0.00007 -0.00014 -0.00007 3.14084 Item Value Threshold Converged? Maximum Force 0.000538 0.000002 NO RMS Force 0.000127 0.000001 NO Maximum Displacement 0.083395 0.000006 NO RMS Displacement 0.019803 0.000004 NO Predicted change in Energy=-3.128805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974030 7.945191 6.679618 2 9 0 -1.994023 10.840939 2.804500 3 9 0 2.359679 9.352361 -0.065875 4 8 0 1.080642 8.423416 4.456756 5 7 0 1.120046 11.188317 5.106649 6 7 0 2.108140 10.905684 5.982280 7 7 0 2.727317 12.590680 4.601088 8 7 0 -0.487982 7.383453 6.487115 9 7 0 3.781126 4.257037 11.989160 10 6 0 3.044756 11.772010 5.637468 11 6 0 1.506733 12.188406 4.292933 12 6 0 -0.110767 10.429443 5.109379 13 6 0 -0.058797 9.191660 4.170940 14 6 0 -1.356486 8.337157 4.369246 15 6 0 -1.373234 7.114562 3.442121 16 6 0 -1.476638 7.885248 5.799290 17 6 0 -2.190043 7.250404 8.037562 18 6 0 -0.864810 7.025460 7.764136 19 6 0 2.992287 4.729013 11.276586 20 6 0 0.126350 6.442720 8.679526 21 6 0 -0.111771 6.374685 10.060566 22 6 0 0.821770 5.811299 10.915143 23 6 0 2.024818 5.308249 10.398404 24 6 0 2.278504 5.378290 9.021586 25 6 0 1.335218 5.940987 8.175714 26 6 0 0.059313 9.649774 2.721863 27 6 0 1.168637 9.285752 1.956801 28 6 0 1.279296 9.719990 0.644638 29 6 0 0.318357 10.516846 0.041405 30 6 0 -0.792501 10.888213 0.792453 31 6 0 -0.901103 10.453710 2.103808 32 1 0 3.990968 11.818031 6.159659 33 1 0 0.874235 12.591119 3.514295 34 1 0 0.906738 7.981785 5.311627 35 1 0 -2.216757 8.970859 4.137258 36 1 0 -2.742121 7.030892 8.940099 37 1 0 -1.027242 6.781177 10.477720 38 1 0 0.630001 5.766103 11.981707 39 1 0 3.209148 4.989749 8.622171 40 1 0 1.527204 5.988668 7.109724 41 1 0 1.939113 8.663699 2.394882 42 1 0 0.438718 10.837386 -0.987273 43 1 0 -1.575724 11.510503 0.373749 44 1 0 -0.932595 11.089651 4.827411 45 1 0 -0.265935 10.100417 6.138079 46 1 0 -0.491472 6.494150 3.617906 47 1 0 -2.266893 6.511774 3.623302 48 1 0 -1.377547 7.426094 2.394781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.935820 0.000000 3 F 8.713797 5.423065 0.000000 4 O 4.648676 4.245931 4.790935 0.000000 5 N 5.454682 3.888185 5.626938 2.840527 0.000000 6 N 5.922774 5.189433 6.249501 3.089439 1.350163 7 N 7.642396 5.346061 5.692312 4.483130 2.192152 8 N 2.555982 5.271055 7.411305 2.768477 4.355276 9 N 9.350179 12.690867 13.164601 9.021554 10.123880 10 C 7.208079 5.855074 6.233150 4.057697 2.080138 11 C 6.616523 4.035640 5.269713 3.792564 1.346045 12 C 4.103101 3.004738 5.834935 2.422709 1.445959 13 C 4.042986 2.886585 4.881132 1.403643 2.500372 14 C 2.847438 3.020564 5.874591 2.440224 3.847868 15 C 3.705925 3.831164 5.590028 2.960421 5.057922 16 C 1.738032 4.239406 7.160300 2.937977 4.258261 17 C 1.715044 6.349434 9.528058 4.989541 5.920650 18 C 2.543795 6.358538 8.781849 4.083851 5.322713 19 C 8.189802 11.575628 12.264867 7.988309 9.126665 20 C 3.983642 7.639125 9.483448 4.760842 6.022754 21 C 4.699981 8.725869 10.840638 6.084558 7.016390 22 C 6.074641 9.950301 11.639890 6.971437 7.920852 23 C 6.765450 10.219057 11.223551 6.774874 7.962191 24 C 6.297849 9.313817 9.918759 5.616524 7.101068 25 C 4.982445 7.996456 8.978350 4.478606 6.082757 26 C 5.269782 2.375266 3.626516 2.357312 3.029764 27 C 6.423690 3.624861 2.348241 2.645967 3.680171 28 C 7.593529 4.078743 1.344324 4.031477 4.700094 29 C 7.843411 3.617572 2.352558 4.945589 5.172066 30 C 6.933914 2.343975 3.609959 4.796979 4.728655 31 C 5.614957 1.354765 4.068561 3.685889 3.693473 32 H 7.986266 6.930506 6.891873 4.784693 3.122109 33 H 6.812713 3.434216 5.051111 4.277918 2.136321 34 H 4.114985 4.782767 5.736466 0.977796 3.220149 35 H 2.844126 2.307175 6.225402 3.357769 4.122025 36 H 2.449387 7.260970 10.607787 6.054173 6.848054 37 H 4.423855 8.734681 11.368800 6.587271 7.272010 38 H 6.771234 10.810208 12.688469 7.993077 8.769662 39 H 7.123190 9.754727 9.758899 5.802696 7.426000 40 H 4.926874 7.380957 7.968479 3.628450 5.586988 41 H 6.558521 4.514169 2.589682 2.246338 3.794503 42 H 8.876534 4.505084 2.596991 5.989721 6.141925 43 H 7.377716 2.555746 4.509794 5.766917 5.456310 44 H 4.181597 2.297968 6.148292 3.361447 2.073896 45 H 3.503148 3.827194 6.778088 2.729918 2.041645 46 H 4.200321 4.670532 5.465224 2.626267 5.181559 47 H 3.449028 4.414358 6.563849 3.943984 5.961688 48 H 4.601962 3.494149 4.871569 3.359923 5.267496 6 7 8 9 10 6 N 0.000000 7 N 2.265012 0.000000 8 N 4.404636 6.403940 0.000000 9 N 9.115153 11.186766 7.633627 0.000000 10 C 1.321614 1.358334 5.697505 9.867171 0.000000 11 C 2.204758 1.321593 5.646317 11.283235 2.084868 12 C 2.431524 3.603335 3.364298 10.028799 3.469681 13 C 3.303702 4.415970 2.969593 10.010999 4.294293 14 C 4.604654 5.901157 2.479762 10.055124 5.725166 15 C 5.739772 6.938702 3.182446 10.381944 6.784541 16 C 4.691178 6.422617 1.304739 8.895083 5.964571 17 C 6.004968 8.031708 2.306210 7.760814 7.321782 18 C 5.202844 7.340295 1.378747 6.862923 6.506701 19 C 8.183072 10.316893 6.488247 1.163095 9.022539 20 C 5.578591 7.822793 2.463543 5.393355 6.795037 21 C 6.487710 8.746709 3.732117 4.833069 7.658889 22 C 7.206986 9.458244 4.877966 3.510987 8.265929 23 C 7.130244 9.334675 5.091052 2.592329 8.092403 24 C 6.310190 8.471174 4.254135 3.510211 7.274548 25 C 5.482407 7.676868 2.873348 4.833273 6.585290 26 C 4.050348 4.393024 4.428641 11.349727 4.681614 27 C 4.439744 4.510464 5.185255 11.522209 4.821681 28 C 5.530215 5.098149 6.535841 12.837492 5.679435 29 C 6.216792 5.558289 7.212178 13.925690 6.350165 30 C 5.945446 5.458316 6.693672 13.793361 6.243381 31 C 4.929743 4.895761 5.367544 12.571484 5.458431 32 H 2.099733 2.150103 6.311394 9.549647 1.081720 33 H 3.233289 2.148263 6.149234 12.236432 3.144831 34 H 3.231459 5.006124 1.919640 8.168556 4.363839 35 H 5.084524 6.145088 3.321197 10.947469 6.146591 36 H 6.876608 8.924853 3.350011 7.716462 8.177622 37 H 6.859385 9.076444 4.071666 5.637033 8.057147 38 H 8.036996 10.268744 5.835773 3.493841 9.063736 39 H 6.571113 8.612514 4.894594 3.492942 7.411783 40 H 5.077958 7.163803 2.528644 5.646912 6.157722 41 H 4.233733 4.572722 4.927088 10.717363 4.625841 42 H 7.167028 6.288203 8.285825 14.928513 7.179982 43 H 6.737379 6.128078 7.455801 14.704638 7.008848 44 H 3.257858 3.962230 4.085120 10.963322 4.115960 45 H 2.511764 4.186084 2.748277 9.206462 3.742392 46 H 5.640025 6.963830 3.003870 9.661142 6.666284 47 H 6.634164 7.927880 3.482209 10.566455 7.742128 48 H 6.093251 6.956338 4.188120 11.344909 6.997054 11 12 13 14 15 11 C 0.000000 12 C 2.525241 0.000000 13 C 3.383231 1.554180 0.000000 14 C 4.799580 2.545049 1.566365 0.000000 15 C 5.895929 3.919440 2.563836 1.534464 0.000000 16 C 5.448558 2.968924 2.523591 1.504554 2.482115 17 C 7.216111 4.796242 4.823013 3.915660 4.669445 18 C 6.658039 4.382171 4.272370 3.672543 4.352729 19 C 10.325736 8.953116 8.928301 8.924230 9.280489 20 C 7.359385 5.356877 5.283777 4.936213 5.489129 21 C 8.347724 6.399634 6.528848 6.147498 6.778092 22 C 9.219020 7.476882 7.595164 7.346667 7.896999 23 C 9.213129 7.665581 7.629132 7.547069 7.949805 24 C 8.326672 6.821153 6.597995 6.603962 6.890593 25 C 7.357693 5.624902 5.343068 5.241765 5.578521 26 C 3.317821 2.517349 1.524349 2.537976 2.999710 27 C 3.741286 3.589381 2.533349 3.618836 3.658053 28 C 4.410766 4.729642 3.808468 4.767839 4.652965 29 C 4.720364 5.086861 4.353323 5.127022 5.099204 30 C 4.385241 4.394438 3.851076 4.429381 4.647411 31 C 3.687697 3.107841 2.564231 3.133590 3.628209 32 H 3.129419 4.455950 5.220481 6.627015 7.634284 33 H 1.080976 2.861357 3.585812 4.878857 5.920219 34 H 4.369598 2.658430 1.922817 2.477207 3.073338 35 H 4.923537 2.740014 2.169488 1.093372 2.154202 36 H 8.139340 5.757480 5.883368 4.951667 5.666446 37 H 8.597136 6.555063 6.820836 6.312125 7.051986 38 H 10.056434 8.338127 8.556692 8.276836 8.874448 39 H 8.570949 7.276799 6.938947 7.080785 7.235052 40 H 6.809660 5.138561 4.627203 4.619663 4.809521 41 H 4.026550 3.832540 2.724844 3.855609 3.803706 42 H 5.553961 6.134942 5.437195 6.177880 6.063177 43 H 5.032007 5.073557 4.700718 5.107072 5.364718 44 H 2.728233 1.091230 2.190171 2.822379 4.232555 45 H 3.302516 1.091127 2.176783 2.725282 4.172485 46 H 6.072317 4.225632 2.787404 2.170124 1.092391 47 H 6.849292 4.712264 3.515307 2.171934 1.093072 48 H 5.882318 4.241919 2.830382 2.174625 1.092700 16 17 18 19 20 16 C 0.000000 17 C 2.433483 0.000000 18 C 2.230290 1.371716 0.000000 19 C 7.741698 6.610994 5.699840 0.000000 20 C 3.598085 2.535774 1.469667 4.230262 0.000000 21 C 4.722620 3.029628 2.502831 3.717811 1.403070 22 C 5.979624 4.407098 3.774597 2.452168 2.424930 23 C 6.328742 5.206784 4.270612 1.429236 2.801027 24 C 5.546992 4.943787 3.764940 2.452768 2.425239 25 C 4.163422 3.763128 2.487087 3.718893 1.402471 26 C 3.865650 6.250859 5.758954 10.295606 6.766345 27 C 4.870689 7.238718 6.555073 10.533184 7.373210 28 C 6.126327 8.531735 7.908536 11.869394 8.753811 29 C 6.580316 8.994457 8.557467 12.918135 9.552617 30 C 5.878287 8.226687 7.970600 12.734890 9.100143 31 C 4.537050 6.865274 6.617669 11.492193 7.770699 32 H 6.744728 7.911677 7.008685 8.799686 7.083711 33 H 5.735244 7.640221 7.215399 11.249534 8.064846 34 H 2.434670 4.189952 3.172971 7.107093 3.784239 35 H 2.118649 4.262986 4.332041 9.802928 5.702090 36 H 3.492285 1.080531 2.215222 6.606153 2.939722 37 H 4.827902 2.743474 2.729394 4.583250 2.163060 38 H 6.866658 5.070708 4.648477 2.674537 3.408207 39 H 6.189439 5.882482 4.634380 2.675992 3.408527 40 H 3.786465 4.033707 2.687922 4.593032 2.152402 41 H 4.885012 7.133525 6.274927 9.771162 6.907649 42 H 7.644680 10.061037 9.634165 13.936828 10.623448 43 H 6.526008 8.789759 8.674032 13.628176 9.877520 44 H 3.392452 5.160045 5.014639 9.871893 6.128141 45 H 2.547068 3.928461 3.529600 8.116172 4.471195 46 H 2.768419 4.794834 4.196773 8.596957 5.099446 47 H 2.691813 4.476291 4.401843 9.455685 5.594442 48 H 3.436761 5.703683 5.408640 10.259443 6.536570 21 22 23 24 25 21 C 0.000000 22 C 1.385354 0.000000 23 C 2.411729 1.402642 0.000000 24 C 2.790286 2.427988 1.401745 0.000000 25 C 2.415480 2.790147 2.411692 1.386332 0.000000 26 C 8.038162 9.079926 9.035559 7.928234 6.717702 27 C 8.705445 9.614782 9.370925 8.149310 7.063291 28 C 10.088897 10.998658 10.731040 9.487994 8.426215 29 C 10.850166 11.858911 11.717889 10.530460 9.388262 30 C 10.331179 11.438959 11.460697 10.368652 9.138642 31 C 8.976163 10.107418 10.190049 9.150161 7.888843 32 H 7.853633 8.290914 8.013112 7.252132 6.757006 33 H 9.081295 10.036994 10.087368 9.182980 8.134223 34 H 5.115912 6.009794 5.854331 4.735369 3.542802 35 H 6.801225 8.071876 8.402834 7.547886 6.172987 36 H 2.933393 4.253178 5.274264 5.286246 4.289157 37 H 1.085053 2.133272 3.389820 3.875096 3.403876 38 H 2.147412 1.084609 2.159166 3.410319 3.874726 39 H 3.874988 3.410607 2.158490 1.084710 2.148439 40 H 3.397458 3.874314 3.394997 2.142949 1.084189 41 H 8.258840 9.054253 8.678868 7.404209 6.418401 42 H 11.927845 12.925779 12.756202 11.548324 10.427788 43 H 11.061384 12.220879 12.325809 11.280257 10.018171 44 H 7.091584 8.246167 8.556101 7.779583 6.546973 45 H 5.412093 6.511526 6.809023 6.089931 4.900664 46 H 6.454946 7.445842 7.328931 6.173951 4.941295 47 H 6.789825 7.949935 8.109826 7.147510 5.833135 48 H 7.840403 8.946571 8.950941 7.840584 6.556205 26 27 28 29 30 26 C 0.000000 27 C 1.395862 0.000000 28 C 2.410011 1.386571 0.000000 29 C 2.829094 2.430496 1.386460 0.000000 30 C 2.445801 2.787409 2.383052 1.391400 0.000000 31 C 1.396676 2.381084 2.724273 2.396784 1.385727 32 H 5.654882 5.660565 6.493874 7.253563 7.249347 33 H 3.153341 3.665775 4.079508 4.083206 3.617502 34 H 3.194870 3.608847 4.994091 5.877752 5.635394 35 H 2.764916 4.039114 4.998198 5.058942 4.110046 36 H 7.305685 8.315339 9.603005 10.035196 9.223019 37 H 8.340430 9.148817 10.518852 11.166133 10.522702 38 H 10.057499 10.638458 12.024306 12.854473 12.387854 39 H 8.151743 8.188192 9.473148 10.608252 10.588180 40 H 5.900146 6.127964 7.468705 8.480969 8.324331 41 H 2.147769 1.082820 2.148130 3.405856 3.870137 42 H 3.913063 3.407039 2.149018 1.084163 2.164696 43 H 3.413107 3.871316 3.380896 2.164567 1.084434 44 H 2.736871 3.988688 4.925853 4.979844 4.042412 45 H 3.461127 4.494971 5.719297 6.138750 5.428961 46 H 3.326292 3.648051 4.730961 5.443277 5.232743 47 H 4.008848 4.719644 5.633875 5.962726 5.416710 48 H 2.667639 3.183270 3.922215 4.238775 3.859533 31 32 33 34 35 31 C 0.000000 32 H 6.499512 0.000000 33 H 3.116057 4.160485 0.000000 34 H 4.434953 4.994838 4.947466 0.000000 35 H 2.839844 7.122663 4.800895 3.480464 0.000000 36 H 7.863835 8.716767 8.569334 5.232989 5.206415 37 H 9.144715 8.318532 9.266085 5.645375 6.812570 38 H 11.040418 9.045339 10.878306 7.033903 8.939232 39 H 9.446591 7.300728 9.451086 5.021262 8.087281 40 H 7.133896 6.399548 7.546246 2.755112 5.634382 41 H 3.369821 5.322919 4.220389 3.168313 4.516800 42 H 3.390738 8.041068 4.850708 6.931784 6.065995 43 H 2.136592 8.034885 4.127112 6.557218 4.585272 44 H 2.797039 5.152368 2.691340 3.643686 2.571898 45 H 4.099220 4.590411 3.793128 2.558669 3.014116 46 H 4.258921 7.409216 6.248914 2.652686 3.062748 47 H 4.439944 8.587799 6.843756 3.883724 2.512720 48 H 3.078656 7.892044 5.744677 3.746297 2.475237 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.714051 2.457398 0.000000 39 H 6.299598 4.959766 4.305950 0.000000 40 H 4.760634 4.300775 4.958904 2.472705 0.000000 41 H 8.210961 8.813367 10.100349 7.340983 5.436469 42 H 11.097740 12.249405 13.926555 11.584970 9.500327 43 H 9.737029 11.169494 13.138038 11.552129 9.246198 44 H 6.054924 7.106187 9.053497 8.292348 6.105701 45 H 4.837850 5.516288 7.330550 6.660768 4.589762 46 H 5.803383 6.886689 8.470002 6.403162 4.064893 47 H 5.363176 6.970822 8.877554 7.569166 5.179185 48 H 6.697719 8.116190 9.934535 8.108880 5.721404 41 42 43 44 45 41 H 0.000000 42 H 4.291278 0.000000 43 H 4.954125 2.522587 0.000000 44 H 4.477628 5.979523 4.519495 0.000000 45 H 4.575798 7.197937 6.077120 1.772250 0.000000 46 H 3.480011 6.398173 6.071569 4.772434 4.405373 47 H 4.881627 6.876674 6.002049 4.918047 4.817292 48 H 3.540042 5.135563 4.561385 4.420104 4.732861 46 47 48 46 H 0.000000 47 H 1.775517 0.000000 48 H 1.774735 1.770927 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297356 0.0724354 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.7820722131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.003489 -0.004353 0.008684 Rot= 1.000000 0.000252 -0.000141 0.000048 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2870 33. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20518420 A.U. after 10 cycles NFock= 10 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 -0.000103486 -0.000080541 -0.000034485 2 9 -0.000424603 -0.000178509 0.000031321 3 9 -0.000405650 0.000158220 0.000203085 4 8 -0.000816058 -0.000390541 0.000674918 5 7 -0.001189786 -0.000848095 -0.000281803 6 7 0.000126494 0.000722246 -0.000682721 7 7 -0.000312615 -0.000696614 0.000402105 8 7 -0.000050421 -0.000072914 -0.000244615 9 7 -0.000286302 0.000106817 -0.000089996 10 6 0.001220520 0.000214306 0.000522522 11 6 -0.000124916 0.000341691 0.000015698 12 6 0.000245303 0.000328092 0.000260686 13 6 0.000368056 0.000012975 0.000066802 14 6 0.000360452 -0.000002741 0.000104841 15 6 -0.000093882 -0.000009760 0.000023511 16 6 0.000108267 -0.000170207 0.000136157 17 6 -0.000051527 0.000178361 0.000189453 18 6 0.000016648 -0.000095407 -0.000274193 19 6 0.000465228 -0.000175936 0.000086587 20 6 0.000041029 -0.000003507 -0.000011736 21 6 0.000133562 -0.000096779 -0.000057977 22 6 -0.000093847 0.000077465 -0.000300042 23 6 -0.000006290 -0.000031232 0.000123012 24 6 -0.000303178 0.000122981 0.000054248 25 6 -0.000013501 -0.000012123 0.000053982 26 6 0.000084814 0.000166027 -0.000190646 27 6 -0.000065091 -0.000134956 -0.000091849 28 6 0.000439373 -0.000156734 -0.000386725 29 6 -0.000029760 0.000023613 0.000051976 30 6 0.000018607 -0.000041129 0.000052803 31 6 0.000286673 0.000049669 -0.000208535 32 1 0.000107994 0.000037065 0.000041797 33 1 -0.000054116 -0.000074262 -0.000105911 34 1 0.000401018 0.000368898 -0.000292300 35 1 -0.000104042 0.000261676 -0.000126989 36 1 0.000008530 0.000011521 0.000017914 37 1 -0.000046390 0.000053865 -0.000004644 38 1 0.000061487 -0.000034651 0.000045074 39 1 0.000046580 -0.000019054 0.000044628 40 1 -0.000043464 0.000043833 -0.000012140 41 1 -0.000045865 0.000110864 0.000044607 42 1 0.000051318 -0.000028410 0.000007257 43 1 -0.000042456 0.000005592 0.000030586 44 1 0.000046311 -0.000091797 -0.000015896 45 1 0.000001313 0.000038907 0.000130693 46 1 0.000007464 0.000044182 -0.000006157 47 1 0.000002897 -0.000032933 0.000012977 48 1 0.000057305 -0.000000034 -0.000009880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220520 RMS 0.000267053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000953147 RMS 0.000172714 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= 2.11D-06 DEPred=-3.13D-05 R=-6.73D-02 Trust test=-6.73D-02 RLast= 8.18D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00242 0.00313 0.00607 0.00796 0.00804 Eigenvalues --- 0.01098 0.01167 0.01301 0.01497 0.01666 Eigenvalues --- 0.01698 0.01705 0.01790 0.01794 0.01986 Eigenvalues --- 0.02063 0.02069 0.02131 0.02138 0.02150 Eigenvalues --- 0.02172 0.02173 0.02174 0.02184 0.02204 Eigenvalues --- 0.02207 0.02210 0.02228 0.02235 0.02244 Eigenvalues --- 0.02255 0.02258 0.02261 0.02356 0.02466 Eigenvalues --- 0.02515 0.02544 0.02702 0.04190 0.04491 Eigenvalues --- 0.04985 0.05374 0.05447 0.05581 0.05613 Eigenvalues --- 0.05900 0.06589 0.07250 0.09612 0.12717 Eigenvalues --- 0.15687 0.15930 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16015 0.16366 0.16505 Eigenvalues --- 0.17346 0.18757 0.20684 0.21988 0.22032 Eigenvalues --- 0.22376 0.22970 0.23041 0.23521 0.23668 Eigenvalues --- 0.23838 0.24044 0.24578 0.24883 0.24978 Eigenvalues --- 0.24998 0.24999 0.25000 0.25020 0.25165 Eigenvalues --- 0.26128 0.26964 0.27596 0.29035 0.29383 Eigenvalues --- 0.30414 0.31469 0.33254 0.34391 0.34432 Eigenvalues --- 0.34492 0.34572 0.34609 0.34776 0.35317 Eigenvalues --- 0.35350 0.35414 0.35449 0.35457 0.35493 Eigenvalues --- 0.35499 0.35681 0.35807 0.35834 0.35949 Eigenvalues --- 0.36765 0.39207 0.40969 0.41622 0.42345 Eigenvalues --- 0.42891 0.43032 0.45019 0.45345 0.45376 Eigenvalues --- 0.46621 0.46637 0.46882 0.46964 0.47449 Eigenvalues --- 0.47677 0.47994 0.48088 0.49072 0.51941 Eigenvalues --- 0.52537 0.53604 0.54126 0.56600 0.59148 Eigenvalues --- 0.62707 0.64134 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.84102592D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51538 0.64058 0.02565 -0.00952 -0.11829 RFO-DIIS coefs: -0.05381 Iteration 1 RMS(Cart)= 0.01464496 RMS(Int)= 0.00004493 Iteration 2 RMS(Cart)= 0.00007964 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28440 0.00009 0.00084 -0.00040 0.00044 3.28484 R2 3.24096 0.00001 -0.00006 0.00024 0.00017 3.24113 R3 2.56013 0.00031 0.00015 0.00038 0.00053 2.56066 R4 2.54040 -0.00048 -0.00043 -0.00047 -0.00091 2.53950 R5 2.65250 -0.00025 -0.00036 -0.00030 -0.00066 2.65184 R6 1.84777 -0.00049 -0.00075 -0.00018 -0.00093 1.84684 R7 2.55144 0.00046 0.00045 -0.00009 0.00036 2.55180 R8 2.54366 -0.00001 0.00011 0.00022 0.00033 2.54399 R9 2.73247 -0.00035 -0.00011 -0.00087 -0.00098 2.73149 R10 2.49749 0.00012 -0.00003 0.00009 0.00007 2.49756 R11 2.56688 -0.00022 0.00001 -0.00029 -0.00028 2.56660 R12 2.49745 0.00035 0.00017 -0.00034 -0.00016 2.49729 R13 2.46560 -0.00032 -0.00025 -0.00022 -0.00047 2.46513 R14 2.60545 -0.00016 0.00010 -0.00043 -0.00033 2.60512 R15 2.19793 -0.00029 0.00001 -0.00022 -0.00021 2.19772 R16 2.04415 0.00012 0.00011 0.00001 0.00012 2.04427 R17 2.04275 0.00008 -0.00000 0.00018 0.00018 2.04292 R18 2.93697 0.00014 0.00062 -0.00055 0.00007 2.93704 R19 2.06213 -0.00009 -0.00020 0.00029 0.00009 2.06222 R20 2.06193 0.00011 -0.00010 0.00049 0.00039 2.06232 R21 2.96000 -0.00017 0.00074 -0.00133 -0.00059 2.95941 R22 2.88060 0.00042 0.00050 0.00036 0.00086 2.88146 R23 2.89972 -0.00001 -0.00009 0.00010 0.00001 2.89973 R24 2.84319 -0.00019 0.00034 -0.00103 -0.00069 2.84250 R25 2.06617 0.00026 0.00004 0.00040 0.00044 2.06661 R26 2.06432 -0.00002 -0.00003 -0.00000 -0.00004 2.06428 R27 2.06561 0.00002 -0.00010 0.00019 0.00009 2.06570 R28 2.06490 0.00001 0.00008 -0.00012 -0.00004 2.06487 R29 2.59217 0.00010 -0.00002 0.00020 0.00017 2.59234 R30 2.04191 0.00001 0.00006 -0.00007 -0.00002 2.04189 R31 2.77727 -0.00008 -0.00002 -0.00015 -0.00017 2.77710 R32 2.70086 0.00015 -0.00015 0.00050 0.00035 2.70121 R33 2.65142 -0.00013 0.00016 -0.00048 -0.00032 2.65109 R34 2.65029 -0.00017 0.00028 -0.00069 -0.00041 2.64987 R35 2.61794 -0.00007 -0.00016 0.00009 -0.00007 2.61787 R36 2.05045 0.00006 0.00001 0.00013 0.00015 2.05060 R37 2.65061 -0.00006 0.00027 -0.00048 -0.00021 2.65040 R38 2.04961 0.00004 0.00006 0.00002 0.00007 2.04969 R39 2.64891 -0.00010 0.00014 -0.00037 -0.00023 2.64868 R40 2.61979 -0.00005 -0.00020 0.00016 -0.00004 2.61975 R41 2.04980 0.00003 0.00009 -0.00004 0.00005 2.04985 R42 2.04882 0.00001 -0.00001 0.00004 0.00003 2.04885 R43 2.63780 0.00005 0.00016 -0.00015 0.00001 2.63781 R44 2.63934 0.00006 -0.00006 0.00011 0.00005 2.63938 R45 2.62024 0.00012 0.00015 0.00003 0.00018 2.62042 R46 2.04623 -0.00008 -0.00003 -0.00010 -0.00013 2.04610 R47 2.62003 -0.00004 0.00017 -0.00020 -0.00003 2.62000 R48 2.62936 0.00000 -0.00015 0.00015 0.00000 2.62936 R49 2.04877 -0.00001 0.00005 -0.00008 -0.00002 2.04875 R50 2.61864 -0.00009 -0.00000 -0.00016 -0.00016 2.61849 R51 2.04928 0.00002 -0.00000 0.00005 0.00005 2.04933 A1 1.56404 -0.00010 0.00018 -0.00056 -0.00038 1.56366 A2 1.85548 0.00039 0.00036 0.00247 0.00283 1.85830 A3 1.91489 -0.00061 -0.00091 -0.00028 -0.00119 1.91370 A4 2.10814 0.00047 -0.00026 0.00082 0.00056 2.10870 A5 2.25959 0.00014 0.00113 -0.00049 0.00064 2.26024 A6 1.78464 0.00092 0.00153 0.00029 0.00182 1.78646 A7 1.78266 0.00072 0.00116 0.00034 0.00150 1.78417 A8 1.96172 -0.00010 -0.00009 -0.00027 -0.00036 1.96136 A9 2.01365 -0.00095 -0.00162 -0.00034 -0.00196 2.01169 A10 2.11982 0.00051 0.00089 0.00023 0.00112 2.12094 A11 2.14969 0.00044 0.00073 0.00011 0.00084 2.15054 A12 1.92892 -0.00008 -0.00015 -0.00001 -0.00016 1.92875 A13 2.14617 -0.00002 -0.00032 0.00028 -0.00004 2.14613 A14 2.20801 0.00010 0.00048 -0.00023 0.00024 2.20824 A15 1.96967 -0.00026 -0.00068 0.00012 -0.00056 1.96911 A16 1.89975 0.00008 0.00079 -0.00060 0.00019 1.89993 A17 1.85572 0.00007 -0.00002 0.00031 0.00028 1.85601 A18 1.92944 0.00001 -0.00017 -0.00064 -0.00081 1.92863 A19 1.91120 0.00014 0.00044 0.00028 0.00072 1.91192 A20 1.89542 -0.00004 -0.00035 0.00060 0.00025 1.89567 A21 1.91781 -0.00026 0.00038 -0.00037 0.00001 1.91782 A22 1.92641 0.00009 0.00023 -0.00072 -0.00049 1.92593 A23 1.87042 0.00024 -0.00015 0.00119 0.00105 1.87147 A24 1.90745 0.00021 0.00051 -0.00073 -0.00022 1.90722 A25 1.91478 0.00018 -0.00017 0.00045 0.00028 1.91506 A26 1.92676 -0.00045 -0.00081 0.00021 -0.00060 1.92616 A27 1.94680 0.00007 -0.00045 0.00061 0.00016 1.94696 A28 1.92874 0.00020 0.00149 -0.00194 -0.00045 1.92829 A29 1.88473 -0.00020 -0.00047 -0.00008 -0.00054 1.88419 A30 1.91144 -0.00026 0.00044 -0.00112 -0.00069 1.91075 A31 1.90181 0.00007 -0.00050 0.00126 0.00076 1.90257 A32 1.88906 0.00012 -0.00055 0.00136 0.00081 1.88988 A33 1.92461 -0.00006 -0.00018 -0.00042 -0.00059 1.92401 A34 1.92640 0.00004 -0.00004 0.00046 0.00042 1.92682 A35 1.93051 0.00001 0.00001 0.00014 0.00015 1.93066 A36 1.89659 0.00001 0.00017 -0.00012 0.00005 1.89663 A37 1.89583 -0.00001 0.00002 -0.00036 -0.00034 1.89549 A38 1.88901 0.00001 0.00003 0.00029 0.00032 1.88933 A39 1.98130 0.00017 -0.00023 0.00072 0.00049 1.98179 A40 2.14108 0.00018 -0.00107 0.00116 0.00009 2.14116 A41 2.16045 -0.00036 0.00125 -0.00179 -0.00054 2.15991 A42 1.92862 -0.00010 -0.00034 0.00026 -0.00008 1.92854 A43 2.10609 0.00006 0.00041 -0.00020 0.00021 2.10630 A44 2.24823 0.00004 -0.00011 -0.00006 -0.00017 2.24807 A45 1.98897 0.00012 0.00049 -0.00014 0.00035 1.98933 A46 2.08924 -0.00011 -0.00024 -0.00019 -0.00043 2.08881 A47 2.20486 -0.00001 -0.00025 0.00033 0.00008 2.20494 A48 2.11513 0.00005 0.00006 0.00028 0.00034 2.11546 A49 2.09372 -0.00003 -0.00022 0.00005 -0.00017 2.09355 A50 2.07434 -0.00002 0.00016 -0.00033 -0.00017 2.07417 A51 2.10893 0.00001 -0.00012 0.00020 0.00008 2.10901 A52 2.09838 -0.00004 0.00011 -0.00041 -0.00030 2.09807 A53 2.07572 0.00003 0.00002 0.00020 0.00022 2.07594 A54 2.09044 0.00008 -0.00005 0.00041 0.00036 2.09080 A55 2.09949 0.00004 -0.00003 0.00039 0.00036 2.09984 A56 2.09322 -0.00012 0.00008 -0.00080 -0.00072 2.09250 A57 2.09391 0.00012 -0.00006 0.00042 0.00035 2.09426 A58 2.09585 0.00005 -0.00009 0.00047 0.00038 2.09623 A59 2.09342 -0.00017 0.00016 -0.00089 -0.00073 2.09269 A60 2.09029 0.00012 -0.00010 0.00066 0.00056 2.09085 A61 2.09330 -0.00012 0.00009 -0.00080 -0.00071 2.09259 A62 2.09959 0.00000 0.00001 0.00014 0.00015 2.09974 A63 2.10890 -0.00002 -0.00005 -0.00005 -0.00010 2.10880 A64 2.08300 -0.00005 -0.00006 -0.00042 -0.00047 2.08253 A65 2.09125 0.00007 0.00011 0.00047 0.00058 2.09183 A66 2.09929 0.00018 0.00034 -0.00011 0.00023 2.09952 A67 2.14168 -0.00010 -0.00013 -0.00002 -0.00015 2.14153 A68 2.04211 -0.00007 -0.00018 0.00011 -0.00006 2.04204 A69 2.09490 0.00004 0.00017 -0.00003 0.00014 2.09504 A70 2.08697 -0.00008 -0.00019 -0.00023 -0.00042 2.08655 A71 2.10132 0.00004 0.00001 0.00026 0.00027 2.10159 A72 2.06993 0.00010 0.00023 0.00017 0.00040 2.07033 A73 2.07627 -0.00005 0.00005 -0.00019 -0.00014 2.07613 A74 2.13699 -0.00006 -0.00027 0.00001 -0.00026 2.13673 A75 2.06223 0.00003 0.00018 -0.00002 0.00016 2.06239 A76 2.10111 -0.00007 -0.00031 -0.00018 -0.00049 2.10062 A77 2.11985 0.00005 0.00013 0.00020 0.00033 2.12017 A78 2.08253 0.00002 -0.00007 0.00008 0.00001 2.08254 A79 2.11925 0.00004 0.00014 0.00018 0.00031 2.11956 A80 2.08141 -0.00006 -0.00007 -0.00026 -0.00032 2.08108 A81 2.08333 0.00001 0.00000 0.00017 0.00017 2.08350 A82 2.05223 -0.00006 -0.00016 -0.00001 -0.00017 2.05206 A83 2.14762 0.00004 0.00017 -0.00016 0.00001 2.14763 A84 3.14387 -0.00026 -0.00246 -0.00367 -0.00613 3.13774 A85 3.14173 0.00007 0.00205 -0.00222 -0.00017 3.14156 D1 -0.00050 0.00010 0.00247 -0.00208 0.00039 -0.00011 D2 3.11338 0.00004 0.00046 0.00158 0.00204 3.11542 D3 0.00892 -0.00012 -0.00234 0.00099 -0.00135 0.00757 D4 -3.11130 -0.00003 -0.00056 0.00080 0.00024 -3.11106 D5 1.26739 -0.00020 -0.00760 -0.00038 -0.00799 1.25940 D6 -0.83747 -0.00035 -0.00863 0.00123 -0.00740 -0.84487 D7 -2.93628 0.00001 -0.00769 0.00065 -0.00703 -2.94331 D8 0.00302 -0.00002 -0.00033 0.00020 -0.00013 0.00289 D9 3.11197 -0.00000 -0.00157 0.00160 0.00002 3.11200 D10 -0.00457 0.00005 0.00020 0.00067 0.00088 -0.00369 D11 -3.13255 -0.00004 -0.00003 -0.00171 -0.00174 -3.13428 D12 -3.10985 0.00002 0.00163 -0.00092 0.00071 -3.10913 D13 0.04536 -0.00007 0.00140 -0.00330 -0.00190 0.04346 D14 -1.57284 -0.00006 -0.00259 0.00108 -0.00151 -1.57435 D15 2.56155 0.00005 -0.00249 0.00226 -0.00023 2.56131 D16 0.52268 0.00001 -0.00246 0.00170 -0.00077 0.52192 D17 1.52896 -0.00004 -0.00417 0.00280 -0.00137 1.52759 D18 -0.61984 0.00006 -0.00406 0.00398 -0.00008 -0.61993 D19 -2.65871 0.00002 -0.00404 0.00342 -0.00062 -2.65933 D20 -0.00060 -0.00001 0.00036 -0.00102 -0.00066 -0.00126 D21 3.13346 0.00000 -0.00017 0.00026 0.00008 3.13354 D22 -0.00201 0.00004 -0.00025 0.00141 0.00116 -0.00085 D23 -3.13592 0.00002 0.00030 0.00011 0.00040 -3.13552 D24 0.00385 -0.00005 0.00002 -0.00119 -0.00117 0.00268 D25 3.13123 0.00005 0.00026 0.00130 0.00156 3.13278 D26 -0.00814 -0.00005 -0.00188 0.00257 0.00070 -0.00744 D27 -3.12166 -0.00000 0.00021 -0.00119 -0.00099 -3.12265 D28 0.01540 -0.00005 0.00002 -0.00181 -0.00179 0.01361 D29 -3.14094 -0.00002 0.00003 -0.00141 -0.00137 3.14087 D30 0.90475 0.00012 0.00423 0.00208 0.00631 0.91106 D31 3.02102 0.00019 0.00508 0.00049 0.00557 3.02659 D32 -1.14737 -0.00012 0.00429 0.00058 0.00486 -1.14251 D33 3.03695 0.00005 0.00465 0.00091 0.00556 3.04252 D34 -1.12996 0.00012 0.00550 -0.00067 0.00482 -1.12514 D35 0.98484 -0.00019 0.00470 -0.00059 0.00412 0.98895 D36 -1.15860 0.00010 0.00439 0.00143 0.00582 -1.15278 D37 0.95767 0.00018 0.00524 -0.00016 0.00508 0.96275 D38 3.07246 -0.00014 0.00445 -0.00007 0.00438 3.07684 D39 -1.05239 -0.00011 -0.00427 0.00051 -0.00376 -1.05616 D40 1.07838 -0.00026 -0.00299 -0.00186 -0.00485 1.07353 D41 3.14154 -0.00011 -0.00309 -0.00136 -0.00445 3.13709 D42 3.11975 0.00003 -0.00521 0.00190 -0.00332 3.11643 D43 -1.03267 -0.00012 -0.00393 -0.00047 -0.00441 -1.03707 D44 1.03049 0.00002 -0.00403 0.00003 -0.00400 1.02649 D45 1.01224 -0.00005 -0.00481 0.00167 -0.00315 1.00909 D46 -3.14018 -0.00019 -0.00353 -0.00070 -0.00423 3.13878 D47 -1.07702 -0.00005 -0.00363 -0.00020 -0.00383 -1.08085 D48 -0.00308 -0.00012 -0.01085 -0.00193 -0.01279 -0.01587 D49 -3.12810 -0.00023 -0.01360 -0.00070 -0.01430 3.14079 D50 2.07839 -0.00019 -0.01058 -0.00143 -0.01201 2.06638 D51 -1.04663 -0.00030 -0.01333 -0.00020 -0.01353 -1.06016 D52 -2.10167 -0.00011 -0.01058 -0.00191 -0.01249 -2.11417 D53 1.05649 -0.00022 -0.01332 -0.00068 -0.01401 1.04249 D54 1.00771 0.00008 0.00167 -0.00360 -0.00193 1.00578 D55 3.10342 0.00008 0.00174 -0.00372 -0.00198 3.10143 D56 -1.08971 0.00012 0.00176 -0.00297 -0.00121 -1.09092 D57 -1.13301 -0.00004 -0.00022 -0.00077 -0.00099 -1.13399 D58 0.96270 -0.00004 -0.00015 -0.00089 -0.00104 0.96166 D59 3.05276 0.00000 -0.00013 -0.00014 -0.00027 3.05249 D60 3.08684 -0.00008 0.00049 -0.00250 -0.00202 3.08482 D61 -1.10064 -0.00008 0.00056 -0.00263 -0.00207 -1.10271 D62 0.98942 -0.00003 0.00058 -0.00188 -0.00130 0.98813 D63 2.37879 -0.00010 -0.00219 -0.00418 -0.00637 2.37242 D64 -0.79338 -0.00015 -0.00443 -0.00009 -0.00453 -0.79791 D65 -1.75298 -0.00006 -0.00147 -0.00546 -0.00693 -1.75991 D66 1.35804 -0.00011 -0.00371 -0.00138 -0.00509 1.35294 D67 0.31828 -0.00005 -0.00215 -0.00379 -0.00594 0.31234 D68 -2.85389 -0.00010 -0.00439 0.00030 -0.00410 -2.85799 D69 -0.01547 0.00012 0.00183 0.00021 0.00204 -0.01342 D70 -3.14116 0.00009 0.00182 -0.00022 0.00160 -3.13956 D71 3.10254 0.00002 -0.00012 0.00042 0.00029 3.10283 D72 -0.02315 -0.00001 -0.00014 -0.00001 -0.00015 -0.02330 D73 2.86123 -0.00000 -0.00091 0.00133 0.00042 2.86165 D74 -0.28150 -0.00001 -0.00117 0.00120 0.00003 -0.28147 D75 -0.29709 0.00003 -0.00089 0.00178 0.00089 -0.29620 D76 2.84336 0.00002 -0.00115 0.00165 0.00051 2.84386 D77 3.12986 -0.00002 -0.00046 -0.00023 -0.00070 3.12917 D78 -0.03102 -0.00002 -0.00038 -0.00066 -0.00104 -0.03206 D79 -0.01060 -0.00001 -0.00021 -0.00010 -0.00031 -0.01091 D80 3.11170 -0.00001 -0.00013 -0.00053 -0.00066 3.11104 D81 -3.13300 0.00002 0.00040 0.00030 0.00069 -3.13231 D82 0.00017 0.00002 0.00032 0.00065 0.00097 0.00114 D83 0.00748 0.00001 0.00014 0.00017 0.00031 0.00779 D84 3.14065 0.00001 0.00007 0.00052 0.00059 3.14124 D85 0.00641 0.00000 0.00012 -0.00011 0.00001 0.00642 D86 3.13820 0.00000 0.00016 -0.00018 -0.00002 3.13818 D87 -3.11614 0.00001 0.00004 0.00032 0.00036 -3.11578 D88 0.01565 0.00001 0.00007 0.00026 0.00033 0.01598 D89 3.13899 0.00001 0.00017 0.00024 0.00041 3.13940 D90 0.00103 0.00000 0.00003 0.00026 0.00030 0.00133 D91 0.00716 0.00001 0.00014 0.00029 0.00043 0.00759 D92 -3.13080 0.00000 -0.00000 0.00032 0.00032 -3.13048 D93 3.14112 -0.00001 -0.00024 -0.00017 -0.00041 3.14071 D94 0.00302 -0.00001 -0.00012 -0.00042 -0.00053 0.00248 D95 -0.00411 -0.00001 -0.00010 -0.00020 -0.00030 -0.00441 D96 3.14097 -0.00001 0.00002 -0.00045 -0.00042 3.14055 D97 -0.00022 -0.00000 0.00001 -0.00002 -0.00001 -0.00022 D98 -3.13335 -0.00000 0.00009 -0.00037 -0.00028 -3.13363 D99 3.13788 0.00000 -0.00012 0.00023 0.00011 3.13799 D100 0.00474 -0.00000 -0.00004 -0.00012 -0.00016 0.00458 D101 -3.12677 -0.00003 -0.00089 0.00033 -0.00056 -3.12732 D102 0.01492 -0.00009 -0.00157 -0.00047 -0.00204 0.01287 D103 -0.00083 0.00007 0.00171 -0.00083 0.00087 0.00005 D104 3.14086 0.00001 0.00102 -0.00163 -0.00061 3.14024 D105 -0.01029 -0.00015 -0.00094 -0.00132 -0.00225 -0.01254 D106 3.12684 0.00005 0.00082 -0.00008 0.00074 3.12758 D107 -3.13582 -0.00026 -0.00360 -0.00012 -0.00372 -3.13954 D108 0.00131 -0.00006 -0.00184 0.00111 -0.00073 0.00058 D109 3.14155 -0.00003 -0.00058 0.00026 -0.00033 3.14122 D110 -0.00034 -0.00003 -0.00043 0.00013 -0.00030 -0.00064 D111 -0.00014 0.00003 0.00011 0.00106 0.00117 0.00104 D112 3.14116 0.00003 0.00026 0.00094 0.00120 -3.14082 D113 -3.14082 -0.00003 -0.00067 0.00023 -0.00044 -3.14126 D114 -0.00026 0.00002 0.00021 -0.00007 0.00014 -0.00012 D115 0.00107 -0.00003 -0.00082 0.00035 -0.00047 0.00060 D116 -3.14155 0.00002 0.00006 0.00005 0.00011 -3.14144 D117 -0.00060 0.00005 0.00072 -0.00009 0.00062 0.00002 D118 3.14115 0.00009 0.00132 -0.00001 0.00131 -3.14073 D119 -3.14115 -0.00000 -0.00017 0.00021 0.00004 -3.14111 D120 0.00060 0.00004 0.00044 0.00029 0.00073 0.00133 D121 3.13661 0.00020 0.00237 0.00056 0.00292 3.13953 D122 -0.00059 -0.00000 0.00063 -0.00066 -0.00002 -0.00062 D123 -0.00514 0.00016 0.00177 0.00048 0.00225 -0.00289 D124 3.14084 -0.00004 0.00004 -0.00074 -0.00070 3.14014 Item Value Threshold Converged? Maximum Force 0.000953 0.000002 NO RMS Force 0.000173 0.000001 NO Maximum Displacement 0.066257 0.000006 NO RMS Displacement 0.014646 0.000004 NO Predicted change in Energy=-2.424421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970846 7.960754 6.688416 2 9 0 -2.008587 10.811056 2.789357 3 9 0 2.380369 9.366315 -0.049486 4 8 0 1.079787 8.428603 4.467847 5 7 0 1.115717 11.199417 5.101554 6 7 0 2.106547 10.924712 5.976908 7 7 0 2.719115 12.602815 4.586868 8 7 0 -0.488193 7.384587 6.489431 9 7 0 3.772251 4.228067 11.982149 10 6 0 3.041076 11.791469 5.627409 11 6 0 1.498926 12.196740 4.282525 12 6 0 -0.112404 10.437219 5.110100 13 6 0 -0.058170 9.196165 4.176060 14 6 0 -1.356181 8.342733 4.374408 15 6 0 -1.373405 7.119322 3.448359 16 6 0 -1.475876 7.891215 5.804228 17 6 0 -2.186681 7.263391 8.045050 18 6 0 -0.863827 7.029284 7.767366 19 6 0 2.988820 4.704692 11.266887 20 6 0 0.126331 6.440132 8.679589 21 6 0 -0.107648 6.372992 10.061207 22 6 0 0.824722 5.802746 10.912449 23 6 0 2.022639 5.291577 10.392071 24 6 0 2.272020 5.361133 9.014568 25 6 0 1.330075 5.930710 8.171846 26 6 0 0.062446 9.649000 2.725053 27 6 0 1.180035 9.294737 1.967465 28 6 0 1.292286 9.723649 0.653583 29 6 0 0.324557 10.505363 0.041499 30 6 0 -0.795044 10.866136 0.784688 31 6 0 -0.905011 10.437146 2.097654 32 1 0 3.987986 11.842812 6.147965 33 1 0 0.865022 12.592989 3.501588 34 1 0 0.908720 7.994839 5.326746 35 1 0 -2.215829 8.977529 4.142005 36 1 0 -2.737173 7.047779 8.949482 37 1 0 -1.018918 6.785967 10.481379 38 1 0 0.636449 5.758165 11.979701 39 1 0 3.198961 4.966633 8.612320 40 1 0 1.518797 5.978299 7.105252 41 1 0 1.956171 8.685536 2.413378 42 1 0 0.446571 10.821917 -0.988204 43 1 0 -1.584531 11.475442 0.358648 44 1 0 -0.936814 11.093479 4.826265 45 1 0 -0.264883 10.112155 6.140677 46 1 0 -0.490957 6.499912 3.624118 47 1 0 -2.266443 6.515910 3.630809 48 1 0 -1.378340 7.429775 2.400720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924715 0.000000 3 F 8.718395 5.423029 0.000000 4 O 4.642998 4.246346 4.793445 0.000000 5 N 5.450419 3.906194 5.611845 2.842584 0.000000 6 N 5.922095 5.206508 6.230649 3.092258 1.350352 7 N 7.638120 5.365875 5.664402 4.486157 2.192102 8 N 2.556390 5.267147 7.410353 2.763210 4.364820 9 N 9.350183 12.698868 13.156715 9.019900 10.148866 10 C 7.207171 5.874933 6.208465 4.062032 2.081839 11 C 6.611411 4.056146 5.249244 3.795903 1.346221 12 C 4.098128 3.020118 5.829414 2.422467 1.445441 13 C 4.040031 2.887030 4.881666 1.403295 2.499514 14 C 2.847399 3.005102 5.880507 2.439271 3.847033 15 C 3.709150 3.803503 5.601314 2.961709 5.057268 16 C 1.738263 4.230686 7.163275 2.933618 4.260787 17 C 1.715135 6.343497 9.528995 4.982360 5.921343 18 C 2.543875 6.355537 8.780074 4.077077 5.330588 19 C 8.190358 11.581462 12.254029 7.983663 9.148841 20 C 3.983663 7.639220 9.478395 4.754142 6.035894 21 C 4.700491 8.728676 10.834035 6.076283 7.027742 22 C 6.075014 9.954669 11.631126 6.963698 7.935694 23 C 6.765830 10.223340 11.214168 6.769515 7.982146 24 C 6.297354 9.315498 9.910111 5.612795 7.122800 25 C 4.981923 7.995975 8.972000 4.474564 6.101796 26 C 5.268707 2.375644 3.626395 2.358321 3.026702 27 C 6.426251 3.625195 2.348194 2.648046 3.668031 28 C 7.596136 4.079184 1.343845 4.033721 4.689723 29 C 7.843227 3.617697 2.352035 4.947308 5.168346 30 C 6.930322 2.344018 3.609509 4.798147 4.732591 31 C 5.610284 1.355043 4.068244 3.686663 3.699704 32 H 7.986726 6.950083 6.864828 4.789284 3.123918 33 H 6.806419 3.455457 5.031682 4.280407 2.136535 34 H 4.111732 4.783315 5.740258 0.977304 3.219143 35 H 2.843957 2.287887 6.232558 3.356870 4.117854 36 H 2.449601 7.255358 10.608782 6.046562 6.847438 37 H 4.424559 8.737734 11.362767 6.577643 7.278580 38 H 6.772125 10.816208 12.679170 7.984719 8.783270 39 H 7.122688 9.756163 9.749573 5.801103 7.450703 40 H 4.925523 7.377325 7.963117 3.626655 5.606902 41 H 6.563288 4.514255 2.590193 2.248312 3.775215 42 H 8.876681 4.505318 2.596063 5.991444 6.138030 43 H 7.371625 2.555304 4.509481 5.767783 5.464676 44 H 4.173590 2.318933 6.144895 3.361057 2.073618 45 H 3.500111 3.841915 6.772869 2.727791 2.041561 46 H 4.204025 4.646072 5.473221 2.626588 5.181656 47 H 3.454376 4.384382 6.577404 3.944145 5.961320 48 H 4.604600 3.461403 4.886880 3.363489 5.265456 6 7 8 9 10 6 N 0.000000 7 N 2.263510 0.000000 8 N 4.419031 6.413771 0.000000 9 N 9.147816 11.222106 7.634458 0.000000 10 C 1.321651 1.358185 5.711342 9.905674 0.000000 11 C 2.204131 1.321507 5.654723 11.311585 2.085949 12 C 2.431614 3.602926 3.370806 10.043364 3.470739 13 C 3.304078 4.414447 2.969582 10.014447 4.295037 14 C 4.607072 5.899278 2.478865 10.055298 5.727099 15 C 5.743224 6.936398 3.178379 10.376064 6.787110 16 C 4.697412 6.424880 1.304489 8.895402 5.970435 17 C 6.009517 8.033387 2.306404 7.760335 7.326522 18 C 5.215671 7.349646 1.378572 6.863266 6.519670 19 C 8.212851 10.347740 6.488108 1.162985 9.056978 20 C 5.597964 7.839104 2.463011 5.393780 6.815303 21 C 6.504023 8.761830 3.731718 4.831598 7.676778 22 C 7.227529 9.478536 4.877403 3.508817 8.289070 23 C 7.157717 9.361605 5.090733 2.592401 8.123288 24 C 6.340991 8.499787 4.253170 3.512985 7.308455 25 C 5.510055 7.700550 2.872346 4.835455 6.614391 26 C 4.047264 4.387398 4.427337 11.350902 4.678256 27 C 4.426158 4.491483 5.184577 11.518881 4.805449 28 C 5.517549 5.078992 6.534404 12.833084 5.663310 29 C 6.211314 5.549197 7.209413 13.923726 6.343180 30 C 5.948261 5.460947 6.690250 13.795190 6.246919 31 C 4.935161 4.901081 5.364659 12.575082 5.464884 32 H 2.100472 2.150503 6.326811 9.595237 1.081783 33 H 3.232915 2.148393 6.155147 12.261476 3.145911 34 H 3.231355 5.005836 1.917188 8.165951 4.364830 35 H 5.083437 6.139566 3.321536 10.949080 6.144895 36 H 6.879566 8.925352 3.350105 7.714950 8.180888 37 H 6.869353 9.085916 4.071322 5.634755 8.068434 38 H 8.055304 10.287891 5.835506 3.489191 9.084856 39 H 6.605866 8.645564 4.893696 3.497126 7.450705 40 H 5.107407 7.187992 2.526834 5.650264 6.188239 41 H 4.211326 4.544361 4.927635 10.711141 4.599330 42 H 7.160926 6.278334 8.282756 14.925450 7.172017 43 H 6.744791 6.137604 7.451413 14.708002 7.018258 44 H 3.257992 3.962477 4.089408 10.977971 4.117357 45 H 2.512120 4.185923 2.758827 9.221916 3.743381 46 H 5.644599 6.962533 2.998779 9.653647 6.670008 47 H 6.638129 7.925922 3.476851 10.556748 7.745172 48 H 6.094927 6.951886 4.184730 11.339457 6.997652 11 12 13 14 15 11 C 0.000000 12 C 2.525308 0.000000 13 C 3.382209 1.554216 0.000000 14 C 4.797234 2.544622 1.566052 0.000000 15 C 5.892902 3.919177 2.563721 1.534470 0.000000 16 C 5.450007 2.970355 2.522640 1.504188 2.481218 17 C 7.216525 4.794763 4.820296 3.915140 4.670305 18 C 6.665533 4.386311 4.271058 3.671475 4.349897 19 C 10.350453 8.965795 8.929575 8.923040 9.273017 20 C 7.372702 5.364229 5.283136 4.934807 5.484184 21 C 8.360041 6.405578 6.527458 6.146414 6.774136 22 C 9.235454 7.484906 7.594322 7.345329 7.891628 23 C 9.234831 7.676930 7.629834 7.545744 7.942853 24 C 8.349577 6.833521 6.599122 6.601884 6.882081 25 C 7.376887 5.635925 5.343849 5.239691 5.570721 26 C 3.313635 2.517997 1.524805 2.537559 2.997351 27 C 3.725966 3.584943 2.533922 3.623821 3.666815 28 C 4.396373 4.726825 3.809175 4.771356 4.658240 29 C 4.714467 5.087857 4.353743 5.126007 5.094609 30 C 4.389496 4.399904 3.851389 4.423633 4.633386 31 C 3.694421 3.114973 2.564556 3.126297 3.612721 32 H 3.130583 4.457135 5.221545 6.629946 7.638308 33 H 1.081069 2.861819 3.584077 4.874447 5.913917 34 H 4.369750 2.656097 1.924095 2.481483 3.082688 35 H 4.917568 2.737207 2.168975 1.093605 2.154937 36 H 8.138601 5.754874 5.880321 4.951297 5.668098 37 H 8.604755 6.557748 6.818295 6.311289 7.049834 38 H 10.072023 8.345403 8.555650 8.275932 8.869953 39 H 8.597191 7.290953 6.941055 7.078649 7.225448 40 H 6.829143 5.150089 4.628353 4.616661 4.799962 41 H 4.003916 3.823572 2.724951 3.864561 3.822341 42 H 5.547808 6.135939 5.437596 6.176882 6.058433 43 H 5.042300 5.081472 4.700799 5.098268 5.344779 44 H 2.728675 1.091280 2.189653 2.818980 4.228848 45 H 3.302915 1.091333 2.177497 2.727911 4.175459 46 H 6.070172 4.225379 2.785986 2.169685 1.092371 47 H 6.846501 4.712203 3.515328 2.172279 1.093120 48 H 5.877398 4.241233 2.831044 2.174724 1.092681 16 17 18 19 20 16 C 0.000000 17 C 2.433247 0.000000 18 C 2.229672 1.371808 0.000000 19 C 7.741323 6.611580 5.700286 0.000000 20 C 3.597278 2.535827 1.469579 4.230805 0.000000 21 C 4.722173 3.029864 2.502845 3.718199 1.402898 22 C 5.978995 4.407268 3.774539 2.452482 2.424805 23 C 6.328193 5.207200 4.270877 1.429421 2.801385 24 C 5.545658 4.943538 3.764542 2.453092 2.424960 25 C 4.162036 3.762936 2.486699 3.719387 1.402252 26 C 3.864914 6.249166 5.757241 10.294308 6.764422 27 C 4.872832 7.238659 6.553511 10.527083 7.369645 28 C 6.127779 8.531697 7.906601 11.862140 8.749726 29 C 6.579086 8.992971 8.554789 12.913381 9.548926 30 C 5.874477 8.223703 7.967683 12.734109 9.097687 31 C 4.532808 6.861991 6.615199 11.493380 7.769277 32 H 6.751819 7.918115 7.023718 8.840500 7.107071 33 H 5.734861 7.639408 7.220844 11.271007 8.075581 34 H 2.434138 4.183982 3.167152 7.101912 3.777671 35 H 2.119103 4.262966 4.332068 9.803543 5.702085 36 H 3.492116 1.080522 2.215212 6.606620 2.939683 37 H 4.827642 2.743593 2.729308 4.583743 2.162787 38 H 6.866461 5.071218 4.648692 2.674240 3.408231 39 H 6.188106 5.882349 4.634083 2.675724 3.408339 40 H 3.784175 4.033020 2.686981 4.593718 2.151926 41 H 4.889556 7.134525 6.273815 9.762075 6.903300 42 H 7.643425 10.059662 9.631263 13.930927 10.619266 43 H 6.520187 8.785484 8.670458 13.628950 9.875194 44 H 3.391386 5.156774 5.017279 9.884777 6.134495 45 H 2.551917 3.928792 3.536799 8.130515 4.481392 46 H 2.767430 4.796146 4.193539 8.587409 5.093368 47 H 2.690764 4.477791 4.397953 9.444998 5.587601 48 H 3.436031 5.704346 5.406108 10.252175 6.532046 21 22 23 24 25 21 C 0.000000 22 C 1.385319 0.000000 23 C 2.411857 1.402530 0.000000 24 C 2.789648 2.427272 1.401622 0.000000 25 C 2.415025 2.789743 2.411957 1.386312 0.000000 26 C 8.036188 9.077896 9.033972 7.926287 6.715662 27 C 8.700769 9.609006 9.365322 8.144160 7.059287 28 C 10.084151 10.992562 10.724496 9.481428 8.420931 29 C 10.847020 11.855055 11.713300 10.524813 9.383019 30 C 10.330279 11.438231 11.459357 10.365465 9.134805 31 C 8.976153 10.107931 10.190455 9.148942 7.886658 32 H 7.874428 8.317989 8.049453 7.292058 6.790694 33 H 9.091922 10.051362 10.105911 9.201757 8.149450 34 H 5.106712 6.001034 5.848586 4.732338 3.540163 35 H 6.801838 8.072368 8.403225 7.547250 6.172208 36 H 2.933543 4.253287 5.274573 5.285928 4.288947 37 H 1.085130 2.133437 3.390022 3.874528 3.403407 38 H 2.147630 1.084648 2.158656 3.409508 3.874358 39 H 3.874375 3.409793 2.157970 1.084736 2.148534 40 H 3.396878 3.873927 3.395383 2.143298 1.084206 41 H 8.252060 9.045710 8.670809 7.397778 6.414126 42 H 11.924327 12.921324 12.750659 11.541571 10.421660 43 H 11.061457 12.221567 12.325641 11.277531 10.014241 44 H 7.097544 8.254484 8.567300 7.790911 6.556361 45 H 5.420020 6.521354 6.822395 6.104698 4.914674 46 H 6.449740 7.438873 7.320070 6.163425 4.931731 47 H 6.784603 7.942682 8.099993 7.135546 5.822234 48 H 7.836741 8.941490 8.944285 7.832458 6.548939 26 27 28 29 30 26 C 0.000000 27 C 1.395868 0.000000 28 C 2.410200 1.386669 0.000000 29 C 2.829050 2.430391 1.386443 0.000000 30 C 2.445757 2.787327 2.383152 1.391400 0.000000 31 C 1.396702 2.381064 2.724432 2.396719 1.385643 32 H 5.651460 5.643922 6.476564 7.245578 7.252311 33 H 3.148683 3.651196 4.065316 4.077070 3.622069 34 H 3.197067 3.612218 4.997435 5.880290 5.637150 35 H 2.765712 4.044890 5.003264 5.059840 4.105733 36 H 7.303953 8.315161 9.603059 10.034004 9.220389 37 H 8.338279 9.144182 10.514619 11.163778 10.522534 38 H 10.055674 10.632389 12.018158 12.851219 12.388255 39 H 8.149981 8.183070 9.466049 10.601825 10.584330 40 H 5.897554 6.124572 7.463443 8.474498 8.318314 41 H 2.147463 1.082752 2.148324 3.405839 3.869991 42 H 3.912999 3.406791 2.148695 1.084150 2.164880 43 H 3.412960 3.871251 3.381100 2.164776 1.084459 44 H 2.738636 3.986133 4.925098 4.983063 4.050448 45 H 3.462390 4.491287 5.716984 6.140198 5.434720 46 H 3.321344 3.653458 4.732495 5.435426 5.217159 47 H 4.007539 4.729355 5.640746 5.959208 5.402767 48 H 2.665711 3.195477 3.930215 4.233796 3.841924 31 32 33 34 35 31 C 0.000000 32 H 6.505562 0.000000 33 H 3.122772 4.161608 0.000000 34 H 4.436386 4.996316 4.947332 0.000000 35 H 2.833390 7.121871 4.793050 3.483117 0.000000 36 H 7.860800 8.721732 8.567654 5.226249 5.206493 37 H 9.144995 8.331822 9.272983 5.634484 6.813458 38 H 11.041912 9.069998 10.892450 7.024148 8.940318 39 H 9.445103 7.346934 9.472494 5.020978 8.086467 40 H 7.129671 6.434734 7.560948 2.757120 5.632375 41 H 3.369597 5.295640 4.200357 3.172054 4.525372 42 H 3.390773 8.031734 4.844588 6.934302 6.067057 43 H 2.136339 8.043886 4.138513 6.558422 4.577324 44 H 2.806617 5.153838 2.692565 3.641161 2.565411 45 H 4.106266 4.591527 3.794207 2.553989 3.014675 46 H 4.243035 7.414669 6.243338 2.663239 3.063001 47 H 4.424947 8.592429 6.837664 3.891670 2.514647 48 H 3.059440 7.893934 5.736145 3.756537 2.475682 36 37 38 39 40 36 H 0.000000 37 H 2.316820 0.000000 38 H 4.714516 2.457964 0.000000 39 H 6.299407 4.959220 4.304909 0.000000 40 H 4.760069 4.300065 4.958553 2.473392 0.000000 41 H 8.211600 8.806371 10.090873 7.334960 5.434530 42 H 11.096753 12.246954 13.922794 11.577135 9.492857 43 H 9.733201 11.170532 13.140353 11.548570 9.239366 44 H 6.050612 7.109270 9.061589 8.305244 6.114644 45 H 4.836528 5.520307 7.339198 6.677097 4.604421 46 H 5.805613 6.883502 8.463865 6.391291 4.053330 47 H 5.365888 6.968469 8.871582 7.555551 5.166123 48 H 6.699151 8.114230 9.930284 8.099551 5.712513 41 42 43 44 45 41 H 0.000000 42 H 4.291127 0.000000 43 H 4.953994 2.523188 0.000000 44 H 4.470970 5.982938 4.530456 0.000000 45 H 4.567394 7.199366 6.085383 1.772616 0.000000 46 H 3.497324 6.390007 6.051040 4.769151 4.408229 47 H 4.901008 6.872948 5.980719 4.914383 4.820650 48 H 3.563153 5.130471 4.536518 4.415987 4.735212 46 47 48 46 H 0.000000 47 H 1.775570 0.000000 48 H 1.774485 1.771156 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296098 0.0723856 0.0655344 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.7730908466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000583 0.003451 -0.005375 Rot= 1.000000 -0.000164 0.000089 0.000039 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1352 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2410 71. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20520630 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 0.000077564 -0.000078020 -0.000001449 2 9 -0.000036779 0.000081911 0.000054562 3 9 -0.000111347 0.000041119 0.000060400 4 8 -0.000121065 0.000099598 -0.000123680 5 7 -0.000207660 -0.000272007 -0.000044278 6 7 -0.000006944 0.000205236 -0.000138640 7 7 -0.000152678 -0.000098103 0.000159908 8 7 -0.000065959 -0.000174706 0.000061808 9 7 0.000023421 -0.000045632 -0.000127841 10 6 0.000341647 -0.000021322 0.000053849 11 6 -0.000016421 0.000135917 -0.000060241 12 6 0.000061823 0.000165370 0.000030136 13 6 0.000204797 -0.000186922 0.000136335 14 6 0.000047524 -0.000019197 0.000063416 15 6 -0.000037702 0.000006179 -0.000006753 16 6 -0.000099399 0.000087889 -0.000021982 17 6 0.000003105 0.000019408 0.000125830 18 6 -0.000060623 0.000034150 -0.000013916 19 6 -0.000103501 0.000106945 0.000231358 20 6 -0.000029202 0.000014041 -0.000003014 21 6 0.000034092 -0.000038816 0.000077914 22 6 -0.000108927 0.000049636 -0.000010132 23 6 0.000143761 -0.000089840 -0.000124819 24 6 -0.000088314 0.000046794 -0.000048073 25 6 0.000095748 -0.000032639 -0.000022819 26 6 0.000065738 0.000034979 -0.000022290 27 6 -0.000008937 0.000008159 0.000030292 28 6 0.000153324 -0.000055659 -0.000145472 29 6 -0.000033015 0.000028791 0.000035139 30 6 0.000001880 -0.000002448 0.000020929 31 6 0.000070464 -0.000039903 -0.000084800 32 1 0.000019477 0.000004142 0.000017906 33 1 -0.000009721 -0.000040792 -0.000026676 34 1 -0.000013412 0.000071092 -0.000134992 35 1 0.000011230 -0.000050083 -0.000016446 36 1 -0.000008022 -0.000000838 0.000013992 37 1 0.000000177 -0.000001522 0.000012881 38 1 -0.000006945 -0.000003373 0.000018955 39 1 0.000022051 -0.000009780 -0.000015507 40 1 0.000003182 -0.000003449 -0.000001334 41 1 -0.000014973 0.000003878 0.000027493 42 1 0.000015477 -0.000006164 -0.000004008 43 1 -0.000010844 -0.000000125 0.000009518 44 1 -0.000037513 -0.000010390 -0.000034938 45 1 -0.000050026 0.000021554 0.000003392 46 1 0.000017173 0.000018453 0.000012999 47 1 0.000019752 0.000010417 0.000002370 48 1 0.000006524 -0.000013929 -0.000027282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341647 RMS 0.000082290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267800 RMS 0.000060272 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= -2.21D-05 DEPred=-2.42D-05 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 1.7838D-01 1.3364D-01 Trust test= 9.11D-01 RLast= 4.45D-02 DXMaxT set to 1.34D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00242 0.00311 0.00616 0.00751 0.00806 Eigenvalues --- 0.01089 0.01166 0.01297 0.01498 0.01646 Eigenvalues --- 0.01702 0.01752 0.01791 0.01917 0.02001 Eigenvalues --- 0.02059 0.02069 0.02128 0.02132 0.02139 Eigenvalues --- 0.02172 0.02174 0.02178 0.02181 0.02204 Eigenvalues --- 0.02209 0.02211 0.02228 0.02235 0.02243 Eigenvalues --- 0.02256 0.02260 0.02270 0.02361 0.02469 Eigenvalues --- 0.02496 0.02538 0.03187 0.04145 0.04489 Eigenvalues --- 0.04973 0.05398 0.05451 0.05564 0.05611 Eigenvalues --- 0.05902 0.06802 0.07354 0.09607 0.12730 Eigenvalues --- 0.15645 0.15849 0.15969 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16029 0.16080 0.16855 Eigenvalues --- 0.18454 0.18741 0.20595 0.21978 0.22008 Eigenvalues --- 0.22365 0.22859 0.23186 0.23526 0.23672 Eigenvalues --- 0.23802 0.24025 0.24558 0.24925 0.24951 Eigenvalues --- 0.24990 0.24999 0.25000 0.25154 0.25250 Eigenvalues --- 0.26072 0.27268 0.27813 0.29041 0.29411 Eigenvalues --- 0.30389 0.31365 0.33285 0.34390 0.34442 Eigenvalues --- 0.34516 0.34578 0.34606 0.34774 0.35326 Eigenvalues --- 0.35414 0.35419 0.35449 0.35485 0.35496 Eigenvalues --- 0.35607 0.35722 0.35814 0.35839 0.35961 Eigenvalues --- 0.37259 0.38580 0.40967 0.41609 0.42342 Eigenvalues --- 0.42902 0.43063 0.44571 0.45363 0.46058 Eigenvalues --- 0.46613 0.46628 0.46883 0.46906 0.47455 Eigenvalues --- 0.47640 0.47996 0.48208 0.49470 0.51918 Eigenvalues --- 0.52208 0.53519 0.54129 0.56422 0.59201 Eigenvalues --- 0.62872 0.64131 1.26014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.06852023D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79935 0.10393 2.99435 -0.94230 -0.63158 RFO-DIIS coefs: -0.47083 -0.85294 Iteration 1 RMS(Cart)= 0.00539092 RMS(Int)= 0.00000956 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28484 0.00002 0.00015 -0.00038 -0.00023 3.28461 R2 3.24113 0.00001 -0.00005 0.00024 0.00019 3.24132 R3 2.56066 0.00008 -0.00006 0.00027 0.00021 2.56087 R4 2.53950 -0.00013 0.00005 -0.00046 -0.00041 2.53908 R5 2.65184 -0.00026 0.00001 -0.00090 -0.00089 2.65095 R6 1.84684 -0.00015 -0.00003 -0.00001 -0.00004 1.84680 R7 2.55180 0.00008 0.00006 -0.00011 -0.00004 2.55175 R8 2.54399 0.00004 -0.00005 0.00014 0.00009 2.54408 R9 2.73149 -0.00007 0.00014 -0.00078 -0.00065 2.73084 R10 2.49756 0.00003 -0.00002 0.00006 0.00004 2.49760 R11 2.56660 -0.00003 0.00006 -0.00013 -0.00007 2.56652 R12 2.49729 0.00005 0.00009 -0.00030 -0.00021 2.49707 R13 2.46513 0.00006 0.00001 0.00007 0.00009 2.46521 R14 2.60512 0.00005 0.00008 -0.00008 0.00000 2.60512 R15 2.19772 -0.00004 0.00004 -0.00014 -0.00009 2.19763 R16 2.04427 0.00003 0.00001 0.00001 0.00003 2.04430 R17 2.04292 0.00001 -0.00003 0.00011 0.00007 2.04300 R18 2.93704 0.00005 0.00011 -0.00041 -0.00030 2.93674 R19 2.06222 0.00003 -0.00007 0.00016 0.00010 2.06232 R20 2.06232 0.00000 -0.00008 0.00022 0.00014 2.06246 R21 2.95941 0.00019 0.00019 -0.00099 -0.00080 2.95861 R22 2.88146 0.00005 -0.00002 -0.00022 -0.00024 2.88123 R23 2.89973 -0.00001 -0.00003 -0.00009 -0.00012 2.89961 R24 2.84250 0.00020 0.00017 -0.00011 0.00006 2.84256 R25 2.06661 -0.00003 -0.00007 0.00021 0.00013 2.06675 R26 2.06428 0.00001 0.00000 0.00000 0.00001 2.06429 R27 2.06570 -0.00002 -0.00005 0.00005 0.00000 2.06570 R28 2.06487 0.00002 0.00003 0.00005 0.00007 2.06494 R29 2.59234 -0.00004 -0.00003 -0.00002 -0.00005 2.59229 R30 2.04189 0.00002 0.00002 -0.00002 0.00000 2.04189 R31 2.77710 -0.00001 0.00002 -0.00008 -0.00007 2.77704 R32 2.70121 -0.00002 -0.00011 0.00020 0.00009 2.70131 R33 2.65109 0.00005 0.00011 -0.00018 -0.00008 2.65102 R34 2.64987 0.00006 0.00015 -0.00024 -0.00008 2.64979 R35 2.61787 -0.00008 -0.00003 -0.00009 -0.00012 2.61775 R36 2.05060 0.00000 -0.00002 0.00007 0.00005 2.05065 R37 2.65040 0.00007 0.00012 -0.00014 -0.00003 2.65037 R38 2.04969 0.00002 0.00000 0.00004 0.00005 2.04973 R39 2.64868 0.00003 0.00008 -0.00014 -0.00005 2.64863 R40 2.61975 -0.00007 -0.00005 -0.00001 -0.00006 2.61969 R41 2.04985 0.00003 0.00002 0.00003 0.00005 2.04990 R42 2.04885 0.00000 -0.00001 0.00004 0.00003 2.04888 R43 2.63781 -0.00001 0.00004 -0.00015 -0.00010 2.63771 R44 2.63938 -0.00000 -0.00003 -0.00003 -0.00006 2.63932 R45 2.62042 0.00006 0.00001 0.00009 0.00010 2.62053 R46 2.04610 -0.00000 0.00001 -0.00001 0.00001 2.04611 R47 2.62000 0.00002 0.00005 -0.00002 0.00003 2.62003 R48 2.62936 -0.00000 -0.00004 0.00010 0.00006 2.62942 R49 2.04875 0.00000 0.00002 -0.00003 -0.00001 2.04873 R50 2.61849 -0.00004 0.00003 -0.00013 -0.00010 2.61839 R51 2.04933 0.00000 -0.00001 0.00003 0.00002 2.04935 A1 1.56366 0.00013 0.00009 0.00012 0.00022 1.56387 A2 1.85830 -0.00007 -0.00044 -0.00145 -0.00189 1.85642 A3 1.91370 -0.00012 -0.00003 -0.00013 -0.00017 1.91353 A4 2.10870 0.00015 -0.00015 0.00058 0.00043 2.10912 A5 2.26024 -0.00002 0.00019 -0.00041 -0.00023 2.26001 A6 1.78646 0.00020 0.00011 0.00026 0.00037 1.78683 A7 1.78417 0.00018 0.00007 0.00038 0.00045 1.78461 A8 1.96136 0.00006 0.00000 0.00018 0.00019 1.96155 A9 2.01169 -0.00022 -0.00012 -0.00039 -0.00051 2.01117 A10 2.12094 0.00011 0.00006 0.00019 0.00025 2.12119 A11 2.15054 0.00011 0.00006 0.00019 0.00025 2.15079 A12 1.92875 -0.00004 -0.00002 -0.00011 -0.00014 1.92862 A13 2.14613 -0.00001 -0.00008 0.00002 -0.00007 2.14605 A14 2.20824 0.00005 0.00012 0.00011 0.00022 2.20846 A15 1.96911 -0.00004 -0.00011 -0.00035 -0.00046 1.96864 A16 1.89993 0.00002 0.00019 -0.00011 0.00009 1.90002 A17 1.85601 0.00004 -0.00001 0.00046 0.00045 1.85646 A18 1.92863 -0.00002 0.00009 -0.00055 -0.00046 1.92817 A19 1.91192 0.00002 -0.00001 0.00032 0.00031 1.91223 A20 1.89567 -0.00001 -0.00015 0.00027 0.00012 1.89579 A21 1.91782 0.00010 0.00015 0.00049 0.00064 1.91845 A22 1.92593 0.00002 -0.00004 -0.00087 -0.00092 1.92501 A23 1.87147 -0.00009 -0.00015 0.00025 0.00010 1.87157 A24 1.90722 -0.00002 0.00006 -0.00011 -0.00006 1.90716 A25 1.91506 -0.00009 -0.00009 0.00002 -0.00007 1.91499 A26 1.92616 0.00008 0.00009 0.00023 0.00032 1.92647 A27 1.94696 -0.00011 -0.00013 -0.00049 -0.00063 1.94633 A28 1.92829 0.00026 0.00014 -0.00133 -0.00120 1.92709 A29 1.88419 -0.00006 0.00012 0.00024 0.00036 1.88455 A30 1.91075 -0.00008 0.00031 -0.00012 0.00017 1.91092 A31 1.90257 0.00006 -0.00015 0.00067 0.00051 1.90308 A32 1.88988 -0.00008 -0.00027 0.00113 0.00086 1.89074 A33 1.92401 -0.00005 0.00005 -0.00065 -0.00061 1.92341 A34 1.92682 -0.00000 -0.00009 0.00042 0.00033 1.92715 A35 1.93066 0.00004 0.00000 0.00010 0.00009 1.93075 A36 1.89663 0.00002 0.00003 0.00009 0.00012 1.89676 A37 1.89549 -0.00000 0.00009 -0.00021 -0.00013 1.89536 A38 1.88933 -0.00001 -0.00005 0.00025 0.00020 1.88953 A39 1.98179 -0.00015 -0.00009 -0.00011 -0.00023 1.98157 A40 2.14116 -0.00004 -0.00023 0.00108 0.00081 2.14197 A41 2.15991 0.00019 0.00042 -0.00095 -0.00056 2.15935 A42 1.92854 -0.00010 -0.00007 -0.00011 -0.00018 1.92836 A43 2.10630 0.00005 0.00007 0.00005 0.00012 2.10642 A44 2.24807 0.00005 0.00000 0.00003 0.00004 2.24810 A45 1.98933 0.00005 0.00009 -0.00008 0.00001 1.98934 A46 2.08881 -0.00003 -0.00001 -0.00001 -0.00002 2.08880 A47 2.20494 -0.00002 -0.00008 0.00009 0.00001 2.20496 A48 2.11546 0.00000 -0.00004 0.00000 -0.00004 2.11543 A49 2.09355 -0.00002 -0.00004 0.00010 0.00006 2.09361 A50 2.07417 0.00002 0.00008 -0.00010 -0.00002 2.07415 A51 2.10901 -0.00001 -0.00005 0.00010 0.00005 2.10905 A52 2.09807 0.00002 0.00009 -0.00017 -0.00009 2.09799 A53 2.07594 -0.00001 -0.00003 0.00007 0.00004 2.07598 A54 2.09080 -0.00001 -0.00008 0.00017 0.00008 2.09089 A55 2.09984 0.00000 -0.00008 0.00021 0.00013 2.09998 A56 2.09250 0.00001 0.00016 -0.00038 -0.00022 2.09228 A57 2.09426 -0.00006 -0.00009 0.00001 -0.00008 2.09418 A58 2.09623 0.00005 -0.00010 0.00040 0.00030 2.09653 A59 2.09269 0.00001 0.00018 -0.00040 -0.00022 2.09247 A60 2.09085 0.00001 -0.00013 0.00034 0.00021 2.09106 A61 2.09259 0.00000 0.00016 -0.00039 -0.00023 2.09236 A62 2.09974 -0.00001 -0.00003 0.00005 0.00002 2.09976 A63 2.10880 -0.00002 0.00000 -0.00010 -0.00010 2.10870 A64 2.08253 0.00002 0.00007 -0.00008 -0.00001 2.08252 A65 2.09183 0.00001 -0.00007 0.00018 0.00011 2.09194 A66 2.09952 -0.00001 0.00009 0.00006 0.00014 2.09966 A67 2.14153 0.00001 -0.00003 -0.00031 -0.00035 2.14118 A68 2.04204 -0.00000 -0.00003 0.00025 0.00021 2.04225 A69 2.09504 0.00001 0.00002 -0.00010 -0.00009 2.09495 A70 2.08655 -0.00004 0.00004 -0.00029 -0.00026 2.08629 A71 2.10159 0.00003 -0.00004 0.00039 0.00034 2.10194 A72 2.07033 0.00003 -0.00001 0.00018 0.00017 2.07049 A73 2.07613 0.00000 0.00004 -0.00008 -0.00004 2.07609 A74 2.13673 -0.00004 -0.00003 -0.00010 -0.00013 2.13660 A75 2.06239 0.00002 0.00002 0.00012 0.00014 2.06253 A76 2.10062 -0.00003 0.00001 -0.00023 -0.00022 2.10040 A77 2.12017 0.00001 -0.00003 0.00011 0.00008 2.12025 A78 2.08254 0.00000 -0.00002 -0.00004 -0.00006 2.08248 A79 2.11956 0.00001 -0.00002 0.00017 0.00015 2.11971 A80 2.08108 -0.00002 0.00005 -0.00013 -0.00009 2.08099 A81 2.08350 0.00000 -0.00005 -0.00011 -0.00016 2.08334 A82 2.05206 -0.00002 0.00001 0.00023 0.00024 2.05229 A83 2.14763 0.00001 0.00005 -0.00012 -0.00007 2.14755 A84 3.13774 0.00027 0.00063 0.00961 0.01024 3.14798 A85 3.14156 0.00008 0.00036 0.00422 0.00458 3.14614 D1 -0.00011 0.00005 0.00026 0.00195 0.00221 0.00210 D2 3.11542 0.00002 0.00010 0.00282 0.00290 3.11832 D3 0.00757 -0.00004 -0.00011 -0.00177 -0.00188 0.00569 D4 -3.11106 -0.00001 -0.00010 -0.00069 -0.00079 -3.11185 D5 1.25940 0.00006 -0.00019 0.00068 0.00049 1.25989 D6 -0.84487 0.00001 -0.00032 0.00105 0.00074 -0.84413 D7 -2.94331 -0.00004 -0.00030 0.00113 0.00082 -2.94249 D8 0.00289 -0.00002 -0.00002 -0.00061 -0.00063 0.00226 D9 3.11200 -0.00001 -0.00046 0.00065 0.00022 3.11222 D10 -0.00369 -0.00001 -0.00011 -0.00011 -0.00022 -0.00392 D11 -3.13428 -0.00001 0.00028 -0.00117 -0.00090 -3.13518 D12 -3.10913 -0.00003 0.00033 -0.00153 -0.00118 -3.11032 D13 0.04346 -0.00003 0.00072 -0.00260 -0.00186 0.04160 D14 -1.57435 -0.00002 -0.00045 0.00047 0.00002 -1.57433 D15 2.56131 0.00003 -0.00062 0.00148 0.00086 2.56217 D16 0.52192 0.00001 -0.00054 0.00097 0.00043 0.52235 D17 1.52759 -0.00000 -0.00096 0.00202 0.00106 1.52865 D18 -0.61993 0.00004 -0.00113 0.00303 0.00190 -0.61803 D19 -2.65933 0.00003 -0.00105 0.00252 0.00147 -2.65785 D20 -0.00126 0.00004 0.00015 0.00115 0.00131 0.00005 D21 3.13354 -0.00001 -0.00007 -0.00013 -0.00020 3.13334 D22 -0.00085 -0.00005 -0.00022 -0.00122 -0.00145 -0.00229 D23 -3.13552 0.00000 0.00000 0.00009 0.00009 -3.13543 D24 0.00268 0.00003 0.00020 0.00075 0.00094 0.00362 D25 3.13278 0.00003 -0.00021 0.00186 0.00165 3.13443 D26 -0.00744 -0.00004 -0.00034 -0.00156 -0.00190 -0.00934 D27 -3.12265 -0.00001 -0.00011 -0.00248 -0.00262 -3.12527 D28 0.01361 0.00001 0.00025 0.00016 0.00041 0.01402 D29 3.14087 0.00001 0.00019 0.00083 0.00102 -3.14129 D30 0.91106 -0.00002 0.00008 0.00113 0.00121 0.91227 D31 3.02659 0.00005 0.00014 0.00029 0.00044 3.02702 D32 -1.14251 0.00008 0.00023 0.00051 0.00075 -1.14176 D33 3.04252 -0.00005 0.00032 0.00034 0.00066 3.04318 D34 -1.12514 0.00002 0.00038 -0.00049 -0.00011 -1.12525 D35 0.98895 0.00005 0.00047 -0.00027 0.00020 0.98915 D36 -1.15278 -0.00007 0.00018 0.00055 0.00072 -1.15206 D37 0.96275 0.00000 0.00024 -0.00029 -0.00005 0.96270 D38 3.07684 0.00003 0.00033 -0.00007 0.00026 3.07710 D39 -1.05616 0.00007 0.00199 0.00105 0.00304 -1.05312 D40 1.07353 0.00007 0.00234 -0.00037 0.00198 1.07551 D41 3.13709 0.00010 0.00218 0.00038 0.00256 3.13965 D42 3.11643 -0.00005 0.00181 0.00106 0.00287 3.11930 D43 -1.03707 -0.00005 0.00217 -0.00036 0.00181 -1.03526 D44 1.02649 -0.00003 0.00201 0.00038 0.00239 1.02888 D45 1.00909 0.00002 0.00184 0.00096 0.00279 1.01188 D46 3.13878 0.00002 0.00219 -0.00047 0.00173 3.14051 D47 -1.08085 0.00005 0.00203 0.00028 0.00231 -1.07854 D48 -0.01587 0.00003 0.00009 -0.00088 -0.00078 -0.01665 D49 3.14079 0.00005 -0.00018 -0.00024 -0.00042 3.14037 D50 2.06638 0.00005 0.00012 -0.00013 -0.00000 2.06638 D51 -1.06016 0.00007 -0.00014 0.00051 0.00036 -1.05979 D52 -2.11417 0.00002 0.00019 -0.00011 0.00008 -2.11408 D53 1.04249 0.00003 -0.00008 0.00053 0.00045 1.04294 D54 1.00578 0.00010 0.00047 -0.00203 -0.00155 1.00423 D55 3.10143 0.00009 0.00049 -0.00207 -0.00158 3.09986 D56 -1.09092 0.00010 0.00036 -0.00141 -0.00105 -1.09197 D57 -1.13399 -0.00010 0.00020 0.00007 0.00028 -1.13371 D58 0.96166 -0.00011 0.00022 0.00004 0.00025 0.96192 D59 3.05249 -0.00010 0.00008 0.00069 0.00078 3.05327 D60 3.08482 0.00000 0.00045 -0.00161 -0.00116 3.08366 D61 -1.10271 -0.00001 0.00047 -0.00165 -0.00119 -1.10389 D62 0.98813 0.00001 0.00033 -0.00099 -0.00066 0.98746 D63 2.37242 -0.00000 0.00112 -0.00067 0.00045 2.37287 D64 -0.79791 -0.00004 0.00091 0.00031 0.00122 -0.79669 D65 -1.75991 -0.00002 0.00122 -0.00226 -0.00104 -1.76095 D66 1.35294 -0.00005 0.00101 -0.00128 -0.00027 1.35267 D67 0.31234 -0.00004 0.00105 -0.00087 0.00018 0.31252 D68 -2.85799 -0.00007 0.00084 0.00011 0.00095 -2.85704 D69 -0.01342 0.00002 -0.00004 0.00130 0.00127 -0.01216 D70 -3.13956 0.00003 0.00002 0.00058 0.00060 -3.13895 D71 3.10283 -0.00001 -0.00007 0.00012 0.00006 3.10289 D72 -0.02330 0.00000 -0.00000 -0.00060 -0.00060 -0.02390 D73 2.86165 0.00002 -0.00032 0.00055 0.00023 2.86188 D74 -0.28147 0.00001 -0.00029 0.00063 0.00035 -0.28112 D75 -0.29620 0.00001 -0.00038 0.00131 0.00093 -0.29527 D76 2.84386 0.00001 -0.00035 0.00140 0.00104 2.84491 D77 3.12917 -0.00000 0.00002 0.00003 0.00005 3.12921 D78 -0.03206 -0.00000 0.00011 -0.00029 -0.00018 -0.03224 D79 -0.01091 -0.00000 -0.00000 -0.00006 -0.00007 -0.01098 D80 3.11104 0.00000 0.00008 -0.00037 -0.00029 3.11075 D81 -3.13231 0.00000 -0.00004 -0.00002 -0.00005 -3.13237 D82 0.00114 0.00000 -0.00010 0.00007 -0.00003 0.00110 D83 0.00779 -0.00000 -0.00001 0.00007 0.00006 0.00784 D84 3.14124 -0.00000 -0.00007 0.00015 0.00008 3.14132 D85 0.00642 0.00000 0.00004 0.00001 0.00004 0.00646 D86 3.13818 0.00000 0.00005 -0.00011 -0.00006 3.13812 D87 -3.11578 -0.00000 -0.00006 0.00032 0.00027 -3.11551 D88 0.01598 0.00000 -0.00004 0.00020 0.00016 0.01614 D89 3.13940 0.00000 -0.00003 -0.00002 -0.00005 3.13935 D90 0.00133 -0.00000 -0.00004 0.00003 -0.00001 0.00132 D91 0.00759 0.00000 -0.00004 0.00010 0.00006 0.00765 D92 -3.13048 -0.00000 -0.00005 0.00015 0.00009 -3.13039 D93 3.14071 -0.00000 0.00001 0.00003 0.00004 3.14075 D94 0.00248 -0.00000 0.00006 -0.00012 -0.00006 0.00242 D95 -0.00441 0.00000 0.00002 -0.00002 0.00000 -0.00440 D96 3.14055 0.00000 0.00008 -0.00017 -0.00009 3.14046 D97 -0.00022 0.00000 0.00000 -0.00003 -0.00003 -0.00025 D98 -3.13363 0.00000 0.00007 -0.00011 -0.00005 -3.13368 D99 3.13799 -0.00000 -0.00006 0.00012 0.00007 3.13806 D100 0.00458 0.00000 0.00001 0.00004 0.00005 0.00463 D101 -3.12732 -0.00000 -0.00007 0.00021 0.00013 -3.12720 D102 0.01287 0.00001 0.00006 -0.00029 -0.00022 0.01265 D103 0.00005 -0.00002 0.00018 -0.00040 -0.00022 -0.00018 D104 3.14024 -0.00001 0.00031 -0.00089 -0.00057 3.13967 D105 -0.01254 0.00003 0.00019 -0.00076 -0.00057 -0.01312 D106 3.12758 -0.00001 0.00002 -0.00013 -0.00012 3.12746 D107 -3.13954 0.00005 -0.00008 -0.00014 -0.00022 -3.13976 D108 0.00058 0.00001 -0.00025 0.00049 0.00024 0.00082 D109 3.14122 0.00001 -0.00006 0.00009 0.00003 3.14125 D110 -0.00064 0.00001 -0.00001 0.00020 0.00018 -0.00046 D111 0.00104 -0.00000 -0.00021 0.00059 0.00039 0.00143 D112 -3.14082 0.00001 -0.00016 0.00069 0.00054 -3.14029 D113 -3.14126 0.00000 -0.00005 0.00006 0.00001 -3.14125 D114 -0.00012 -0.00000 0.00002 0.00008 0.00011 -0.00001 D115 0.00060 -0.00000 -0.00010 -0.00004 -0.00014 0.00047 D116 -3.14144 -0.00001 -0.00002 -0.00003 -0.00004 -3.14149 D117 0.00002 -0.00001 0.00003 0.00011 0.00014 0.00016 D118 -3.14073 -0.00001 0.00004 0.00016 0.00020 -3.14052 D119 -3.14111 -0.00000 -0.00005 0.00009 0.00004 -3.14107 D120 0.00133 -0.00001 -0.00004 0.00015 0.00011 0.00143 D121 3.13953 -0.00004 -0.00002 0.00027 0.00025 3.13978 D122 -0.00062 0.00000 0.00015 -0.00034 -0.00020 -0.00082 D123 -0.00289 -0.00003 -0.00003 0.00022 0.00019 -0.00270 D124 3.14014 0.00001 0.00014 -0.00040 -0.00026 3.13988 Item Value Threshold Converged? Maximum Force 0.000268 0.000002 NO RMS Force 0.000060 0.000001 NO Maximum Displacement 0.021779 0.000006 NO RMS Displacement 0.005394 0.000004 NO Predicted change in Energy=-3.154872D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973301 7.957983 6.685873 2 9 0 -2.007538 10.812523 2.792278 3 9 0 2.380531 9.369655 -0.048900 4 8 0 1.076132 8.422214 4.465658 5 7 0 1.115631 11.192067 5.104394 6 7 0 2.106734 10.914957 5.978646 7 7 0 2.719229 12.596186 4.592982 8 7 0 -0.490714 7.382799 6.486510 9 7 0 3.780427 4.234327 11.973402 10 6 0 3.041976 11.781599 5.630692 11 6 0 1.498990 12.191323 4.287716 12 6 0 -0.113042 10.431397 5.111821 13 6 0 -0.059806 9.192419 4.175237 14 6 0 -1.358427 8.340183 4.371385 15 6 0 -1.373958 7.116851 3.445302 16 6 0 -1.478744 7.888727 5.801204 17 6 0 -2.187668 7.265023 8.044040 18 6 0 -0.865159 7.030127 7.765523 19 6 0 2.991161 4.714977 11.267389 20 6 0 0.125970 6.443356 8.678170 21 6 0 -0.106987 6.378898 10.060047 22 6 0 0.826233 5.810964 10.911799 23 6 0 2.024141 5.299433 10.391793 24 6 0 2.272408 5.366416 9.013990 25 6 0 1.329653 5.933679 8.170664 26 6 0 0.062137 9.648290 2.725424 27 6 0 1.179595 9.294472 1.967535 28 6 0 1.292880 9.726453 0.654691 29 6 0 0.326327 10.511000 0.044338 30 6 0 -0.793135 10.871381 0.787983 31 6 0 -0.904065 10.439329 2.099810 32 1 0 3.989110 11.831287 6.151030 33 1 0 0.865224 12.589185 3.507434 34 1 0 0.901904 7.987093 5.323210 35 1 0 -2.217526 8.975405 4.137790 36 1 0 -2.737325 7.051383 8.949449 37 1 0 -1.018154 6.792424 10.479971 38 1 0 0.638845 5.768456 11.979316 39 1 0 3.199413 4.971701 8.612035 40 1 0 1.517643 5.979265 7.103837 41 1 0 1.954790 8.683515 2.412694 42 1 0 0.449227 10.829880 -0.984535 43 1 0 -1.581814 11.482651 0.363232 44 1 0 -0.936789 11.088878 4.828694 45 1 0 -0.266213 10.104588 6.141821 46 1 0 -0.491046 6.498456 3.622321 47 1 0 -2.266638 6.512575 3.626655 48 1 0 -1.377621 7.427263 2.397607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923533 0.000000 3 F 8.718572 5.423035 0.000000 4 O 4.641419 4.245327 4.793780 0.000000 5 N 5.447911 3.904372 5.610490 2.842821 0.000000 6 N 5.920356 5.204870 6.228502 3.092740 1.350330 7 N 7.635313 5.363423 5.663239 4.487540 2.191943 8 N 2.556134 5.264135 7.409671 2.760296 4.359027 9 N 9.350744 12.691187 13.147891 9.012094 10.133832 10 C 7.205345 5.873099 6.205864 4.062920 2.082148 11 C 6.608609 4.053784 5.248348 3.796927 1.346269 12 C 4.095912 3.019049 5.829086 2.422495 1.445099 13 C 4.039254 2.886342 4.881597 1.402824 2.498716 14 C 2.847938 3.004561 5.880352 2.437765 3.845974 15 C 3.710350 3.806028 5.601854 2.957708 5.055495 16 C 1.738141 4.228692 7.163160 2.931840 4.257744 17 C 1.715235 6.340206 9.528567 4.979589 5.913965 18 C 2.543781 6.351749 8.779129 4.073774 5.322301 19 C 8.190371 11.575602 12.251420 7.979629 9.135251 20 C 3.983569 7.634474 9.476709 4.750152 6.025078 21 C 4.700459 8.722935 10.831582 6.072240 7.015688 22 C 6.074915 9.948491 11.628286 6.959441 7.922498 23 C 6.765807 10.217691 11.211681 6.765320 7.969009 24 C 6.297127 9.310624 9.908258 5.608592 7.110646 25 C 4.981748 7.991683 8.970591 4.470363 6.090851 26 C 5.268413 2.375597 3.626219 2.357936 3.025326 27 C 6.426154 3.625258 2.348172 2.648047 3.666721 28 C 7.596245 4.079409 1.343626 4.033793 4.688209 29 C 7.843177 3.617874 2.351833 4.947050 5.166336 30 C 6.930088 2.344235 3.609392 4.797694 4.730501 31 C 5.609883 1.355152 4.068136 3.686078 3.697745 32 H 7.985218 6.948301 6.861945 4.790376 3.124249 33 H 6.803292 3.452642 5.030808 4.280925 2.136568 34 H 4.107908 4.780536 5.740852 0.977283 3.219538 35 H 2.845887 2.286809 6.231046 3.355846 4.117991 36 H 2.449772 7.251863 10.608351 6.043676 6.839224 37 H 4.424512 8.731592 11.360030 6.573752 7.266823 38 H 6.772160 10.809607 12.675964 7.980520 8.769688 39 H 7.122526 9.751775 9.748044 5.797138 7.438995 40 H 4.925301 7.374064 7.962472 3.622557 5.597561 41 H 6.562967 4.514067 2.590653 2.248328 3.773894 42 H 8.876747 4.505586 2.595690 5.991199 6.135986 43 H 7.371249 2.555499 4.509410 5.767222 5.462533 44 H 4.171211 2.317297 6.144205 3.360766 2.073424 45 H 3.497461 3.840941 6.772770 2.727966 2.041656 46 H 4.204421 4.647568 5.474267 2.620707 5.177638 47 H 3.456500 4.387809 6.577901 3.940147 5.959958 48 H 4.606201 3.465912 4.886920 3.359712 5.264671 6 7 8 9 10 6 N 0.000000 7 N 2.263128 0.000000 8 N 4.413706 6.408477 0.000000 9 N 9.130671 11.203456 7.632922 0.000000 10 C 1.321673 1.358145 5.706292 9.886182 0.000000 11 C 2.204021 1.321394 5.649382 11.295508 2.086208 12 C 2.431588 3.602396 3.365465 10.032152 3.470793 13 C 3.303531 4.413975 2.966882 10.007069 4.294561 14 C 4.606527 5.898300 2.478562 10.052688 5.726495 15 C 5.740963 6.935016 3.178017 10.373289 6.785003 16 C 4.695232 6.422067 1.304535 8.894355 5.968286 17 C 6.002479 8.025505 2.306388 7.761646 7.319350 18 C 5.207397 7.341244 1.378572 6.863251 6.511505 19 C 8.197119 10.331268 6.488260 1.162936 9.039474 20 C 5.586239 7.827584 2.462970 5.393832 6.803459 21 C 6.491088 8.748198 3.731652 4.834470 7.663180 22 C 7.212934 9.463093 4.877314 3.512840 8.273336 23 C 7.142604 9.346227 5.090790 2.592388 8.106944 24 C 6.326695 8.486138 4.253093 3.509112 7.293389 25 C 5.497447 7.688935 2.872291 4.832692 6.601642 26 C 4.045773 4.386114 4.425366 11.342917 4.676647 27 C 4.424316 4.490518 5.183200 11.510290 4.803434 28 C 5.515379 5.077398 6.533302 12.824374 5.660702 29 C 6.208788 5.546543 7.207966 13.915100 6.340073 30 C 5.945933 5.457991 6.688414 13.787007 6.244069 31 C 4.933205 4.898591 5.362498 12.567193 5.462606 32 H 2.100647 2.150624 6.322216 9.573785 1.081797 33 H 3.232844 2.148441 6.149790 12.246415 3.146215 34 H 3.233203 5.007958 1.912543 8.160527 4.367234 35 H 5.084273 6.139120 3.321862 10.947606 6.145392 36 H 6.871519 8.916144 3.350100 7.717589 8.172479 37 H 6.857268 9.072393 4.071175 5.639200 8.055559 38 H 8.040472 10.271505 5.835487 3.496158 9.068514 39 H 6.591735 8.632273 4.893698 3.489998 7.435584 40 H 5.096483 7.178568 2.526756 5.646031 6.177445 41 H 4.209327 4.543898 4.926290 10.702120 4.597348 42 H 7.158244 6.275463 8.281447 14.916646 7.168636 43 H 6.742443 6.134306 7.449418 14.699928 7.015336 44 H 3.258170 3.961566 4.084405 10.967400 4.117479 45 H 2.512807 4.185669 2.752698 9.211004 3.744026 46 H 5.639699 6.959191 2.997606 9.649472 6.665388 47 H 6.636204 7.924832 3.477063 10.555832 7.743394 48 H 6.093322 6.951375 4.184222 11.335614 6.996136 11 12 13 14 15 11 C 0.000000 12 C 2.524903 0.000000 13 C 3.381704 1.554056 0.000000 14 C 4.796156 2.544093 1.565630 0.000000 15 C 5.891838 3.918343 2.562768 1.534409 0.000000 16 C 5.447006 2.967417 2.521262 1.504218 2.481339 17 C 7.209012 4.788310 4.817705 3.915611 4.672523 18 C 6.657499 4.379093 4.267816 3.671476 4.350943 19 C 10.336254 8.955699 8.924937 8.922775 9.274066 20 C 7.362092 5.355412 5.279039 4.934550 5.485096 21 C 8.347649 6.395915 6.522968 6.146025 6.775296 22 C 9.221717 7.474650 7.589504 7.344843 7.892703 23 C 9.221371 7.666988 7.625204 7.545412 7.943791 24 C 8.337577 6.824319 6.594774 6.601518 6.882608 25 C 7.366415 5.627375 5.339795 5.239423 5.571216 26 C 3.312449 2.517705 1.524680 2.537387 2.998129 27 C 3.725184 3.584696 2.533867 3.623633 3.666942 28 C 4.395104 4.726476 3.809094 4.771267 4.659352 29 C 4.712205 5.087118 4.353399 5.125834 5.096840 30 C 4.386823 4.399056 3.850997 4.423493 4.636291 31 C 3.692031 3.114161 2.564168 3.126166 3.615247 32 H 3.130857 4.457274 5.221217 6.629563 7.636057 33 H 1.081108 2.861313 3.583247 4.872890 5.913056 34 H 4.370848 2.655075 1.922378 2.477850 3.076265 35 H 4.917021 2.738157 2.168929 1.093675 2.155312 36 H 8.130013 5.747934 5.877605 4.951872 5.670863 37 H 8.592330 6.548159 6.813814 6.310798 7.051128 38 H 10.057523 8.334916 8.550747 8.275475 8.871242 39 H 8.585693 7.282317 6.937012 7.078396 7.225823 40 H 6.820597 5.142834 4.624867 4.616493 4.800034 41 H 4.003520 3.823128 2.724728 3.864163 3.821162 42 H 5.545462 6.135184 5.437246 6.176737 6.060862 43 H 5.039360 5.080505 4.700325 5.098068 5.348137 44 H 2.727831 1.091331 2.189215 2.818198 4.228698 45 H 3.302743 1.091405 2.177638 2.727729 4.174313 46 H 6.067266 4.222502 2.783724 2.169194 1.092375 47 H 6.845811 4.711779 3.514628 2.172468 1.093122 48 H 5.877386 4.241573 2.830615 2.174762 1.092719 16 17 18 19 20 16 C 0.000000 17 C 2.433494 0.000000 18 C 2.229850 1.371779 0.000000 19 C 7.741570 6.611579 5.700367 0.000000 20 C 3.597379 2.535779 1.469545 4.230918 0.000000 21 C 4.722186 3.029642 2.502751 3.718175 1.402857 22 C 5.978980 4.407032 3.774417 2.452456 2.424745 23 C 6.328361 5.207189 4.270908 1.429470 2.801449 24 C 5.545736 4.943459 3.764430 2.453321 2.424824 25 C 4.162168 3.762985 2.486672 3.719617 1.402207 26 C 3.864039 6.247340 5.754759 10.289894 6.760981 27 C 4.872361 7.237475 6.551713 10.523347 7.366927 28 C 6.127457 8.530846 7.905140 11.858685 8.747378 29 C 6.578457 8.991761 8.552942 12.909380 9.546147 30 C 5.873557 8.221977 7.965330 12.729499 9.094350 31 C 4.531683 6.859864 6.612449 11.488494 7.765539 32 H 6.750080 7.911185 7.015815 8.821275 7.095075 33 H 5.731481 7.632015 7.213091 11.257871 8.065620 34 H 2.430152 4.179684 3.162782 7.099648 3.773718 35 H 2.119815 4.264398 4.332834 9.803716 5.702482 36 H 3.492366 1.080523 2.215206 6.606602 2.939685 37 H 4.827513 2.743150 2.729127 4.583712 2.162719 38 H 6.866498 5.071023 4.648644 2.673957 3.408239 39 H 6.188292 5.882396 4.634053 2.675851 3.408254 40 H 3.784340 4.033173 2.686984 4.594001 2.151896 41 H 4.889054 7.133312 6.272048 9.758534 6.900658 42 H 7.642886 10.058657 9.629603 13.927063 10.616682 43 H 6.519084 8.783522 8.667899 13.624028 9.871636 44 H 3.388283 5.150245 5.010346 9.874827 6.126076 45 H 2.548782 3.920913 3.528095 8.119719 4.471185 46 H 2.766935 4.797682 4.193895 8.587993 5.093658 47 H 2.691326 4.481708 4.400253 9.447572 5.589916 48 H 3.436226 5.706549 5.406927 10.252598 6.532559 21 22 23 24 25 21 C 0.000000 22 C 1.385255 0.000000 23 C 2.411847 1.402517 0.000000 24 C 2.789423 2.427082 1.401594 0.000000 25 C 2.414938 2.789680 2.412052 1.386281 0.000000 26 C 8.032074 9.073348 9.029686 7.922487 6.712344 27 C 8.697391 9.605184 9.361715 8.141031 7.056646 28 C 10.080996 10.988953 10.721213 9.478780 8.418808 29 C 10.843268 11.850821 11.709518 10.521817 9.380602 30 C 10.325908 11.433365 11.454991 10.361920 9.131873 31 C 8.971500 10.102814 10.185770 9.144962 7.883251 32 H 7.860469 8.301386 8.031830 7.275862 6.777420 33 H 9.080176 10.038448 10.093462 9.190795 8.139851 34 H 5.103114 5.997799 5.845807 4.729491 3.536590 35 H 6.802158 8.072507 8.403396 7.547294 6.172410 36 H 2.933316 4.253047 5.274585 5.285897 4.289065 37 H 1.085156 2.133425 3.390038 3.874326 3.403313 38 H 2.147672 1.084672 2.158531 3.409300 3.874318 39 H 3.874174 3.409583 2.157825 1.084760 2.148537 40 H 3.396809 3.873881 3.395492 2.143348 1.084222 41 H 8.248891 9.042123 8.667344 7.394670 6.411444 42 H 11.920713 12.917214 12.747040 11.538801 10.419482 43 H 11.056746 12.216341 12.321003 11.273818 10.011180 44 H 7.087986 8.244319 8.557620 7.782174 6.548405 45 H 5.409123 6.510095 6.811571 6.094606 4.905046 46 H 6.450280 7.439379 7.320489 6.163464 4.931667 47 H 6.787525 7.945529 8.102443 7.137226 5.823783 48 H 7.837510 8.942084 8.944644 7.832389 6.548916 26 27 28 29 30 26 C 0.000000 27 C 1.395813 0.000000 28 C 2.410140 1.386723 0.000000 29 C 2.828831 2.430369 1.386459 0.000000 30 C 2.445633 2.787409 2.383293 1.391430 0.000000 31 C 1.396669 2.381141 2.724542 2.396657 1.385591 32 H 5.649900 5.641847 6.473773 7.242294 7.249384 33 H 3.147276 3.650376 4.064021 4.074591 3.618897 34 H 3.195822 3.612050 4.997330 5.879446 5.635651 35 H 2.764853 4.043790 5.001900 5.058220 4.104244 36 H 7.302013 8.313894 9.602164 10.032742 9.218557 37 H 8.334026 9.140673 10.511209 11.159653 10.517754 38 H 10.050881 10.628309 12.014184 12.846520 12.382905 39 H 8.146482 8.180183 9.463713 10.599240 10.581231 40 H 5.894976 6.122619 7.462132 8.473038 8.316399 41 H 2.147260 1.082757 2.148585 3.405980 3.870082 42 H 3.912772 3.406704 2.148572 1.084144 2.164949 43 H 3.412829 3.871343 3.381278 2.164902 1.084472 44 H 2.738045 3.985625 4.924421 4.981914 4.049109 45 H 3.462339 4.491248 5.716848 6.139672 5.434078 46 H 3.321429 3.653363 4.733834 5.437883 5.219885 47 H 4.008506 4.729498 5.641963 5.961867 5.406335 48 H 2.667082 3.195432 3.931362 4.236832 3.846357 31 32 33 34 35 31 C 0.000000 32 H 6.503315 0.000000 33 H 3.119883 4.161932 0.000000 34 H 4.434557 4.999396 4.947488 0.000000 35 H 2.832246 7.122607 4.791670 3.480349 0.000000 36 H 7.858536 8.713413 8.559272 5.221987 5.208082 37 H 9.140024 8.318807 9.260984 5.630811 6.813748 38 H 11.036406 9.052685 10.878712 7.021060 8.940520 39 H 9.441534 7.330354 9.462106 5.018716 8.086516 40 H 7.127210 6.423562 7.553198 2.753387 5.632564 41 H 3.369545 5.293589 4.199984 3.172488 4.524310 42 H 3.390739 8.028068 4.842105 6.933542 6.065382 43 H 2.136250 8.040855 4.135023 6.556612 4.575773 44 H 2.805315 5.154050 2.691449 3.639562 2.566009 45 H 4.105699 4.592314 3.793859 2.553117 3.016425 46 H 4.244892 7.409808 6.240965 2.655065 3.062959 47 H 4.428008 8.590434 6.837248 3.884862 2.515791 48 H 3.063573 7.892111 5.736506 3.750839 2.475969 36 37 38 39 40 36 H 0.000000 37 H 2.316270 0.000000 38 H 4.714288 2.458087 0.000000 39 H 6.299506 4.959041 4.304638 0.000000 40 H 4.760302 4.299974 4.958530 2.473499 0.000000 41 H 8.210297 8.803157 10.087097 7.332018 5.432393 42 H 11.095728 12.242922 13.918167 11.574798 9.491666 43 H 9.731108 11.165319 13.134563 11.545361 9.237404 44 H 6.043503 7.099512 9.051017 8.297090 6.108082 45 H 4.828171 5.509572 7.327858 6.667762 4.596292 46 H 5.807735 6.884157 8.464568 6.391221 4.052818 47 H 5.370661 6.971726 8.874823 7.556852 5.166816 48 H 6.701993 8.115223 9.931108 8.099268 5.712079 41 42 43 44 45 41 H 0.000000 42 H 4.291243 0.000000 43 H 4.954091 2.523432 0.000000 44 H 4.470353 5.981784 4.528958 0.000000 45 H 4.567132 7.198809 6.084567 1.772796 0.000000 46 H 3.495682 6.392845 6.054224 4.767179 4.404840 47 H 4.899708 6.875908 5.985028 4.914870 4.819784 48 H 3.561371 5.133621 4.541646 4.417233 4.735234 46 47 48 46 H 0.000000 47 H 1.775654 0.000000 48 H 1.774436 1.771317 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296499 0.0724910 0.0655922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.5513815532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.003447 -0.000017 -0.000603 Rot= 1.000000 -0.000013 0.000017 -0.000099 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3638 725. Error on total polarization charges = 0.00852 SCF Done: E(RAPF) = -1794.20520156 A.U. after 8 cycles NFock= 8 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 0.000067091 0.000094752 0.000072178 2 9 0.000013768 0.000097503 -0.000024027 3 9 0.000024306 -0.000008384 -0.000012639 4 8 0.000103851 0.000107552 -0.000073479 5 7 0.000026238 -0.000025122 0.000005850 6 7 0.000035762 0.000006443 -0.000094104 7 7 0.000088343 -0.000060109 -0.000052214 8 7 -0.000076866 -0.000108717 0.000130725 9 7 -0.000069116 0.000134573 0.000281848 10 6 0.000034264 0.000095327 0.000115902 11 6 -0.000067691 0.000105657 -0.000000405 12 6 -0.000038365 0.000134632 0.000037189 13 6 0.000096574 -0.000080205 -0.000069190 14 6 -0.000129812 -0.000111968 0.000048546 15 6 -0.000050709 -0.000025096 -0.000032093 16 6 -0.000225226 -0.000087100 -0.000004857 17 6 -0.000040649 -0.000081432 -0.000009431 18 6 -0.000030820 0.000056608 -0.000011917 19 6 0.000175297 -0.000281451 -0.000594571 20 6 -0.000041031 0.000023565 0.000000028 21 6 -0.000053579 0.000002337 0.000099675 22 6 -0.000079289 0.000055629 0.000003970 23 6 -0.000121886 0.000139021 0.000283170 24 6 0.000103585 -0.000027081 -0.000058551 25 6 0.000079330 -0.000047203 -0.000014997 26 6 -0.000017972 0.000097177 -0.000026457 27 6 0.000004249 0.000023586 0.000018860 28 6 0.000015597 -0.000003965 -0.000029848 29 6 -0.000041625 0.000022064 0.000037733 30 6 -0.000018032 0.000023793 -0.000000977 31 6 0.000021779 -0.000089365 -0.000079386 32 1 0.000003511 -0.000005735 0.000003178 33 1 0.000003982 -0.000003071 0.000024593 34 1 0.000214022 -0.000047697 0.000056308 35 1 0.000026874 -0.000121484 0.000060605 36 1 -0.000018146 -0.000011846 -0.000003794 37 1 0.000008865 -0.000021320 0.000009688 38 1 -0.000028100 0.000011898 0.000001622 39 1 0.000008954 0.000000319 -0.000023193 40 1 0.000019672 -0.000019301 0.000017958 41 1 -0.000009630 -0.000012997 -0.000004096 42 1 0.000002292 0.000002525 -0.000010163 43 1 0.000006168 0.000000706 -0.000005056 44 1 -0.000004420 -0.000014437 0.000011277 45 1 -0.000017515 0.000055331 -0.000062030 46 1 -0.000013531 -0.000011942 -0.000013879 47 1 0.000016391 0.000025928 -0.000004527 48 1 -0.000006756 -0.000009899 -0.000005021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594571 RMS 0.000089387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649326 RMS 0.000101707 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= 4.73D-06 DEPred=-3.15D-08 R=-1.50D+02 Trust test=-1.50D+02 RLast= 1.65D-02 DXMaxT set to 6.68D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00308 0.00537 0.00742 0.00863 Eigenvalues --- 0.01058 0.01165 0.01272 0.01480 0.01601 Eigenvalues --- 0.01703 0.01763 0.01791 0.01956 0.02057 Eigenvalues --- 0.02069 0.02131 0.02138 0.02150 0.02169 Eigenvalues --- 0.02172 0.02175 0.02182 0.02194 0.02205 Eigenvalues --- 0.02210 0.02228 0.02233 0.02242 0.02254 Eigenvalues --- 0.02256 0.02260 0.02304 0.02436 0.02456 Eigenvalues --- 0.02512 0.02959 0.04142 0.04326 0.04853 Eigenvalues --- 0.05070 0.05405 0.05529 0.05609 0.05843 Eigenvalues --- 0.06019 0.06872 0.07803 0.09585 0.12712 Eigenvalues --- 0.15407 0.15797 0.15957 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16011 0.16047 0.16222 0.17044 Eigenvalues --- 0.18540 0.18732 0.20588 0.21537 0.22026 Eigenvalues --- 0.22121 0.22434 0.22966 0.23459 0.23531 Eigenvalues --- 0.23822 0.24071 0.24520 0.24865 0.24986 Eigenvalues --- 0.24998 0.24999 0.25099 0.25221 0.25422 Eigenvalues --- 0.26465 0.27316 0.28577 0.29065 0.29173 Eigenvalues --- 0.30232 0.31002 0.33331 0.34398 0.34467 Eigenvalues --- 0.34537 0.34584 0.34598 0.34776 0.35279 Eigenvalues --- 0.35339 0.35414 0.35449 0.35485 0.35492 Eigenvalues --- 0.35614 0.35752 0.35819 0.35860 0.35972 Eigenvalues --- 0.35980 0.38360 0.41013 0.41600 0.42345 Eigenvalues --- 0.42879 0.43093 0.44621 0.45401 0.46476 Eigenvalues --- 0.46613 0.46673 0.46887 0.46918 0.47455 Eigenvalues --- 0.47630 0.47997 0.48350 0.49767 0.51966 Eigenvalues --- 0.52307 0.53500 0.54170 0.56266 0.59200 Eigenvalues --- 0.62973 0.64210 1.25934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.86249818D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41933 0.69551 -0.07300 3.00000 -1.02149 RFO-DIIS coefs: -0.69389 -0.41899 -0.90747 Iteration 1 RMS(Cart)= 0.00248025 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28461 0.00003 0.00026 -0.00041 -0.00014 3.28447 R2 3.24132 -0.00004 -0.00009 0.00009 0.00001 3.24133 R3 2.56087 0.00000 -0.00003 0.00005 0.00002 2.56088 R4 2.53908 0.00003 0.00006 -0.00009 -0.00003 2.53905 R5 2.65095 0.00022 0.00036 -0.00045 -0.00009 2.65086 R6 1.84680 0.00003 -0.00020 0.00033 0.00013 1.84693 R7 2.55175 0.00003 0.00011 -0.00013 -0.00001 2.55174 R8 2.54408 0.00007 -0.00001 -0.00001 -0.00001 2.54406 R9 2.73084 0.00017 0.00016 -0.00021 -0.00005 2.73079 R10 2.49760 0.00003 -0.00002 0.00004 0.00003 2.49763 R11 2.56652 0.00000 0.00001 -0.00001 -0.00000 2.56652 R12 2.49707 0.00008 0.00011 -0.00008 0.00003 2.49710 R13 2.46521 0.00006 -0.00016 0.00025 0.00009 2.46531 R14 2.60512 0.00003 -0.00007 0.00009 0.00002 2.60514 R15 2.19763 0.00007 0.00002 -0.00002 -0.00000 2.19763 R16 2.04430 0.00000 0.00001 0.00000 0.00001 2.04431 R17 2.04300 -0.00002 -0.00001 0.00001 0.00000 2.04300 R18 2.93674 0.00022 0.00011 -0.00008 0.00003 2.93677 R19 2.06232 -0.00001 -0.00003 0.00003 0.00000 2.06232 R20 2.06246 -0.00007 0.00001 -0.00003 -0.00001 2.06244 R21 2.95861 0.00065 0.00013 0.00002 0.00015 2.95876 R22 2.88123 0.00018 0.00032 -0.00029 0.00003 2.88125 R23 2.89961 0.00005 0.00006 -0.00006 0.00000 2.89961 R24 2.84256 0.00025 -0.00028 0.00042 0.00014 2.84270 R25 2.06675 -0.00010 -0.00002 -0.00002 -0.00005 2.06670 R26 2.06429 -0.00001 -0.00000 0.00001 0.00001 2.06430 R27 2.06570 -0.00003 0.00000 -0.00003 -0.00003 2.06567 R28 2.06494 0.00000 -0.00005 0.00007 0.00002 2.06496 R29 2.59229 -0.00002 0.00009 -0.00010 -0.00002 2.59226 R30 2.04189 0.00001 0.00000 0.00001 0.00001 2.04190 R31 2.77704 0.00002 -0.00001 -0.00001 -0.00001 2.77703 R32 2.70131 -0.00006 -0.00001 -0.00002 -0.00003 2.70128 R33 2.65102 0.00008 -0.00000 0.00004 0.00004 2.65105 R34 2.64979 0.00012 -0.00001 0.00007 0.00006 2.64985 R35 2.61775 -0.00003 0.00005 -0.00010 -0.00005 2.61770 R36 2.05065 -0.00001 -0.00000 0.00000 -0.00000 2.05065 R37 2.65037 0.00012 -0.00000 0.00008 0.00007 2.65045 R38 2.04973 0.00001 -0.00001 0.00002 0.00001 2.04974 R39 2.64863 0.00003 0.00001 0.00001 0.00001 2.64864 R40 2.61969 -0.00005 0.00002 -0.00006 -0.00004 2.61965 R41 2.04990 0.00002 -0.00001 0.00003 0.00002 2.04992 R42 2.04888 -0.00002 -0.00001 0.00001 0.00000 2.04888 R43 2.63771 0.00002 0.00007 -0.00009 -0.00001 2.63769 R44 2.63932 0.00007 0.00004 -0.00002 0.00002 2.63934 R45 2.62053 0.00003 -0.00002 0.00006 0.00004 2.62056 R46 2.04611 -0.00000 -0.00003 0.00004 0.00001 2.04612 R47 2.62003 0.00001 -0.00001 0.00002 0.00001 2.62004 R48 2.62942 -0.00003 -0.00004 0.00005 0.00000 2.62943 R49 2.04873 0.00001 0.00001 -0.00000 0.00000 2.04874 R50 2.61839 -0.00000 0.00003 -0.00005 -0.00002 2.61837 R51 2.04935 -0.00000 -0.00001 0.00001 0.00000 2.04936 A1 1.56387 0.00009 -0.00025 0.00037 0.00013 1.56400 A2 1.85642 0.00039 0.00152 -0.00182 -0.00030 1.85612 A3 1.91353 -0.00007 -0.00013 0.00008 -0.00006 1.91348 A4 2.10912 0.00005 -0.00016 0.00041 0.00025 2.10937 A5 2.26001 0.00002 0.00029 -0.00045 -0.00017 2.25983 A6 1.78683 0.00008 0.00018 -0.00003 0.00015 1.78698 A7 1.78461 0.00002 0.00008 0.00004 0.00013 1.78474 A8 1.96155 0.00004 -0.00027 0.00033 0.00006 1.96161 A9 2.01117 -0.00004 -0.00015 -0.00003 -0.00018 2.01099 A10 2.12119 0.00002 0.00011 -0.00003 0.00008 2.12127 A11 2.15079 0.00003 0.00005 0.00006 0.00011 2.15090 A12 1.92862 0.00001 0.00003 -0.00005 -0.00003 1.92858 A13 2.14605 -0.00001 0.00001 -0.00006 -0.00006 2.14600 A14 2.20846 0.00000 -0.00001 0.00011 0.00010 2.20856 A15 1.96864 0.00009 0.00008 -0.00015 -0.00007 1.96858 A16 1.90002 -0.00004 0.00005 -0.00012 -0.00006 1.89996 A17 1.85646 -0.00002 -0.00011 0.00035 0.00024 1.85670 A18 1.92817 -0.00002 0.00004 -0.00018 -0.00013 1.92804 A19 1.91223 -0.00001 -0.00001 0.00012 0.00011 1.91234 A20 1.89579 -0.00001 -0.00006 -0.00001 -0.00006 1.89573 A21 1.91845 -0.00005 -0.00027 0.00046 0.00018 1.91863 A22 1.92501 0.00021 -0.00009 0.00021 0.00012 1.92513 A23 1.87157 -0.00009 0.00032 -0.00041 -0.00009 1.87148 A24 1.90716 0.00005 -0.00018 0.00025 0.00006 1.90723 A25 1.91499 -0.00004 0.00003 -0.00034 -0.00031 1.91469 A26 1.92647 -0.00009 0.00021 -0.00018 0.00003 1.92651 A27 1.94633 -0.00013 0.00035 -0.00046 -0.00012 1.94621 A28 1.92709 0.00054 -0.00019 0.00039 0.00019 1.92728 A29 1.88455 -0.00014 0.00009 -0.00011 -0.00002 1.88453 A30 1.91092 -0.00022 -0.00012 0.00025 0.00011 1.91102 A31 1.90308 0.00009 0.00009 -0.00015 -0.00007 1.90301 A32 1.89074 -0.00015 -0.00019 0.00009 -0.00010 1.89064 A33 1.92341 0.00003 0.00023 -0.00032 -0.00009 1.92331 A34 1.92715 -0.00002 -0.00013 0.00016 0.00003 1.92719 A35 1.93075 0.00001 0.00001 0.00003 0.00003 1.93078 A36 1.89676 -0.00001 -0.00006 0.00008 0.00002 1.89678 A37 1.89536 -0.00001 0.00004 -0.00004 -0.00001 1.89535 A38 1.88953 -0.00000 -0.00006 0.00008 0.00001 1.88954 A39 1.98157 -0.00011 0.00034 -0.00043 -0.00012 1.98145 A40 2.14197 -0.00018 -0.00036 0.00066 0.00027 2.14224 A41 2.15935 0.00030 0.00015 -0.00026 -0.00015 2.15921 A42 1.92836 -0.00004 0.00010 -0.00017 -0.00008 1.92828 A43 2.10642 0.00001 -0.00002 0.00002 -0.00000 2.10642 A44 2.24810 0.00003 -0.00006 0.00015 0.00009 2.24819 A45 1.98934 0.00002 0.00012 -0.00011 0.00000 1.98934 A46 2.08880 -0.00002 -0.00012 0.00011 -0.00001 2.08879 A47 2.20496 -0.00001 -0.00001 0.00001 0.00000 2.20496 A48 2.11543 0.00001 0.00009 -0.00014 -0.00005 2.11538 A49 2.09361 -0.00003 -0.00009 0.00010 0.00001 2.09361 A50 2.07415 0.00002 0.00000 0.00004 0.00004 2.07419 A51 2.10905 -0.00004 -0.00002 -0.00002 -0.00004 2.10901 A52 2.09799 0.00004 0.00001 0.00004 0.00004 2.09803 A53 2.07598 0.00000 0.00002 -0.00002 -0.00000 2.07597 A54 2.09089 -0.00001 0.00001 -0.00001 -0.00000 2.09088 A55 2.09998 -0.00003 -0.00002 -0.00002 -0.00004 2.09994 A56 2.09228 0.00004 0.00001 0.00003 0.00004 2.09232 A57 2.09418 0.00011 0.00009 0.00001 0.00010 2.09428 A58 2.09653 -0.00016 -0.00010 -0.00004 -0.00015 2.09638 A59 2.09247 0.00006 0.00002 0.00003 0.00005 2.09252 A60 2.09106 -0.00005 -0.00003 -0.00001 -0.00004 2.09101 A61 2.09236 0.00005 0.00002 0.00003 0.00005 2.09241 A62 2.09976 0.00001 0.00001 -0.00002 -0.00000 2.09976 A63 2.10870 0.00002 0.00003 -0.00003 0.00000 2.10870 A64 2.08252 0.00002 -0.00009 0.00017 0.00008 2.08260 A65 2.09194 -0.00004 0.00006 -0.00014 -0.00008 2.09185 A66 2.09966 -0.00009 0.00001 0.00001 0.00000 2.09966 A67 2.14118 0.00016 0.00016 -0.00016 -0.00001 2.14116 A68 2.04225 -0.00007 -0.00014 0.00015 0.00001 2.04226 A69 2.09495 0.00004 0.00009 -0.00009 -0.00001 2.09495 A70 2.08629 -0.00002 0.00009 -0.00014 -0.00006 2.08623 A71 2.10194 -0.00002 -0.00015 0.00023 0.00007 2.10201 A72 2.07049 0.00000 -0.00002 0.00004 0.00002 2.07051 A73 2.07609 0.00001 0.00000 -0.00000 0.00000 2.07609 A74 2.13660 -0.00001 0.00001 -0.00003 -0.00002 2.13658 A75 2.06253 0.00001 -0.00004 0.00007 0.00003 2.06256 A76 2.10040 -0.00001 0.00003 -0.00005 -0.00002 2.10038 A77 2.12025 -0.00000 0.00002 -0.00003 -0.00001 2.12024 A78 2.08248 0.00000 0.00003 -0.00006 -0.00003 2.08245 A79 2.11971 -0.00001 -0.00003 0.00003 0.00000 2.11971 A80 2.08099 0.00001 -0.00001 0.00003 0.00002 2.08102 A81 2.08334 0.00006 0.00011 -0.00015 -0.00004 2.08329 A82 2.05229 -0.00010 -0.00016 0.00019 0.00002 2.05232 A83 2.14755 0.00003 0.00006 -0.00004 0.00002 2.14757 A84 3.14798 -0.00063 -0.00627 -0.00281 -0.00907 3.13891 A85 3.14614 -0.00022 -0.00328 0.00040 -0.00288 3.14326 D1 0.00210 -0.00005 -0.00191 0.00148 -0.00044 0.00166 D2 3.11832 -0.00009 -0.00067 0.00047 -0.00022 3.11810 D3 0.00569 0.00005 0.00143 -0.00087 0.00055 0.00623 D4 -3.11185 0.00003 0.00073 -0.00051 0.00022 -3.11163 D5 1.25989 0.00005 -0.00154 0.00254 0.00100 1.26089 D6 -0.84413 -0.00011 -0.00107 0.00180 0.00073 -0.84340 D7 -2.94249 -0.00008 -0.00146 0.00214 0.00068 -2.94181 D8 0.00226 0.00001 0.00046 -0.00041 0.00004 0.00230 D9 3.11222 0.00003 -0.00022 0.00071 0.00052 3.11274 D10 -0.00392 0.00002 0.00024 -0.00001 0.00022 -0.00370 D11 -3.13518 0.00000 0.00012 -0.00035 -0.00024 -3.13542 D12 -3.11032 0.00001 0.00094 -0.00129 -0.00032 -3.11064 D13 0.04160 -0.00001 0.00083 -0.00162 -0.00078 0.04082 D14 -1.57433 0.00000 -0.00055 0.00094 0.00039 -1.57394 D15 2.56217 -0.00000 -0.00069 0.00135 0.00065 2.56283 D16 0.52235 0.00003 -0.00060 0.00123 0.00064 0.52298 D17 1.52865 0.00002 -0.00135 0.00233 0.00098 1.52963 D18 -0.61803 0.00001 -0.00149 0.00274 0.00124 -0.61678 D19 -2.65785 0.00005 -0.00140 0.00262 0.00123 -2.65663 D20 0.00005 -0.00005 -0.00102 0.00072 -0.00029 -0.00024 D21 3.13334 0.00001 0.00011 -0.00005 0.00006 3.13340 D22 -0.00229 0.00006 0.00116 -0.00073 0.00042 -0.00188 D23 -3.13543 0.00000 0.00001 0.00005 0.00006 -3.13537 D24 0.00362 -0.00005 -0.00078 0.00042 -0.00036 0.00326 D25 3.13443 -0.00003 -0.00066 0.00077 0.00011 3.13454 D26 -0.00934 0.00004 0.00185 -0.00165 0.00020 -0.00914 D27 -3.12527 0.00009 0.00065 -0.00065 -0.00002 -3.12529 D28 0.01402 -0.00000 -0.00072 0.00097 0.00024 0.01426 D29 -3.14129 -0.00003 -0.00101 0.00107 0.00006 -3.14124 D30 0.91227 -0.00012 0.00092 0.00028 0.00120 0.91347 D31 3.02702 0.00014 0.00050 0.00099 0.00150 3.02852 D32 -1.14176 0.00004 0.00067 0.00072 0.00139 -1.14037 D33 3.04318 -0.00012 0.00108 -0.00010 0.00097 3.04415 D34 -1.12525 0.00014 0.00066 0.00061 0.00127 -1.12398 D35 0.98915 0.00004 0.00083 0.00033 0.00116 0.99031 D36 -1.15206 -0.00015 0.00102 -0.00014 0.00088 -1.15118 D37 0.96270 0.00011 0.00060 0.00056 0.00117 0.96387 D38 3.07710 0.00001 0.00077 0.00029 0.00106 3.07816 D39 -1.05312 0.00002 0.00005 0.00056 0.00061 -1.05251 D40 1.07551 0.00004 -0.00004 0.00083 0.00079 1.07630 D41 3.13965 0.00008 -0.00032 0.00109 0.00078 3.14042 D42 3.11930 -0.00008 0.00058 -0.00030 0.00028 3.11957 D43 -1.03526 -0.00007 0.00049 -0.00003 0.00046 -1.03480 D44 1.02888 -0.00003 0.00021 0.00024 0.00044 1.02932 D45 1.01188 -0.00001 0.00053 0.00007 0.00059 1.01248 D46 3.14051 0.00000 0.00043 0.00034 0.00078 3.14129 D47 -1.07854 0.00004 0.00016 0.00061 0.00076 -1.07778 D48 -0.01665 0.00013 0.00079 0.00130 0.00209 -0.01456 D49 3.14037 0.00013 0.00091 0.00145 0.00236 -3.14046 D50 2.06638 -0.00001 0.00066 0.00142 0.00208 2.06846 D51 -1.05979 0.00000 0.00078 0.00157 0.00235 -1.05745 D52 -2.11408 -0.00002 0.00059 0.00140 0.00199 -2.11210 D53 1.04294 -0.00002 0.00071 0.00155 0.00225 1.04518 D54 1.00423 0.00022 -0.00009 0.00012 0.00003 1.00426 D55 3.09986 0.00022 -0.00009 0.00012 0.00002 3.09988 D56 -1.09197 0.00021 -0.00026 0.00035 0.00008 -1.09189 D57 -1.13371 -0.00023 0.00003 -0.00024 -0.00020 -1.13392 D58 0.96192 -0.00023 0.00002 -0.00023 -0.00021 0.96171 D59 3.05327 -0.00024 -0.00014 -0.00001 -0.00015 3.05312 D60 3.08366 0.00003 0.00029 -0.00040 -0.00011 3.08356 D61 -1.10389 0.00003 0.00029 -0.00040 -0.00011 -1.10401 D62 0.98746 0.00002 0.00012 -0.00017 -0.00005 0.98741 D63 2.37287 -0.00004 -0.00038 -0.00036 -0.00074 2.37212 D64 -0.79669 -0.00009 0.00098 -0.00148 -0.00050 -0.79720 D65 -1.76095 0.00001 -0.00018 -0.00052 -0.00069 -1.76165 D66 1.35267 -0.00004 0.00118 -0.00163 -0.00046 1.35222 D67 0.31252 -0.00009 -0.00027 -0.00051 -0.00077 0.31175 D68 -2.85704 -0.00014 0.00109 -0.00162 -0.00054 -2.85758 D69 -0.01216 -0.00004 -0.00073 0.00016 -0.00056 -0.01272 D70 -3.13895 -0.00001 -0.00042 0.00005 -0.00037 -3.13932 D71 3.10289 -0.00001 0.00004 -0.00024 -0.00020 3.10269 D72 -0.02390 0.00001 0.00034 -0.00035 -0.00001 -0.02391 D73 2.86188 0.00002 -0.00008 0.00055 0.00047 2.86235 D74 -0.28112 0.00002 -0.00018 0.00066 0.00049 -0.28064 D75 -0.29527 -0.00000 -0.00040 0.00066 0.00026 -0.29501 D76 2.84491 -0.00001 -0.00050 0.00078 0.00028 2.84519 D77 3.12921 -0.00001 -0.00013 0.00020 0.00006 3.12927 D78 -0.03224 0.00000 -0.00007 0.00014 0.00008 -0.03216 D79 -0.01098 0.00000 -0.00004 0.00008 0.00004 -0.01094 D80 3.11075 0.00001 0.00003 0.00003 0.00006 3.11081 D81 -3.13237 0.00000 0.00014 -0.00020 -0.00006 -3.13243 D82 0.00110 0.00000 0.00020 -0.00029 -0.00009 0.00101 D83 0.00784 -0.00000 0.00004 -0.00009 -0.00004 0.00780 D84 3.14132 -0.00001 0.00010 -0.00018 -0.00007 3.14124 D85 0.00646 -0.00000 -0.00002 -0.00003 -0.00005 0.00641 D86 3.13812 0.00000 0.00005 -0.00001 0.00003 3.13816 D87 -3.11551 -0.00001 -0.00009 0.00002 -0.00007 -3.11558 D88 0.01614 -0.00000 -0.00003 0.00004 0.00001 0.01616 D89 3.13935 0.00001 0.00012 0.00003 0.00016 3.13951 D90 0.00132 0.00001 0.00008 -0.00002 0.00006 0.00138 D91 0.00765 0.00001 0.00006 0.00001 0.00007 0.00772 D92 -3.13039 -0.00000 0.00002 -0.00004 -0.00002 -3.13041 D93 3.14075 -0.00002 -0.00012 -0.00004 -0.00016 3.14059 D94 0.00242 -0.00001 -0.00008 -0.00001 -0.00009 0.00234 D95 -0.00440 -0.00001 -0.00008 0.00001 -0.00007 -0.00447 D96 3.14046 0.00000 -0.00004 0.00004 0.00001 3.14046 D97 -0.00025 0.00000 0.00001 0.00004 0.00006 -0.00019 D98 -3.13368 0.00001 -0.00004 0.00013 0.00009 -3.13359 D99 3.13806 -0.00000 -0.00003 0.00001 -0.00002 3.13805 D100 0.00463 -0.00000 -0.00008 0.00010 0.00002 0.00465 D101 -3.12720 -0.00000 0.00001 0.00005 0.00006 -3.12714 D102 0.01265 0.00001 0.00011 0.00007 0.00019 0.01284 D103 -0.00018 -0.00001 -0.00009 -0.00010 -0.00019 -0.00037 D104 3.13967 0.00001 0.00001 -0.00007 -0.00006 3.13961 D105 -0.01312 0.00005 0.00016 0.00009 0.00025 -0.01287 D106 3.12746 -0.00001 -0.00003 -0.00008 -0.00012 3.12734 D107 -3.13976 0.00005 0.00026 0.00024 0.00050 -3.13926 D108 0.00082 -0.00000 0.00006 0.00007 0.00013 0.00095 D109 3.14125 0.00001 0.00006 0.00002 0.00008 3.14133 D110 -0.00046 0.00001 0.00002 0.00013 0.00014 -0.00031 D111 0.00143 -0.00001 -0.00006 -0.00001 -0.00006 0.00137 D112 -3.14029 -0.00001 -0.00010 0.00010 0.00001 -3.14028 D113 -3.14125 0.00000 0.00005 -0.00001 0.00005 -3.14120 D114 -0.00001 -0.00000 -0.00007 0.00009 0.00002 0.00000 D115 0.00047 -0.00000 0.00010 -0.00012 -0.00002 0.00045 D116 -3.14149 -0.00001 -0.00003 -0.00003 -0.00005 -3.14154 D117 0.00016 -0.00001 -0.00013 0.00009 -0.00005 0.00011 D118 -3.14052 -0.00001 -0.00015 0.00005 -0.00011 -3.14063 D119 -3.14107 -0.00000 -0.00001 -0.00001 -0.00002 -3.14109 D120 0.00143 -0.00001 -0.00004 -0.00005 -0.00008 0.00136 D121 3.13978 -0.00004 -0.00014 -0.00023 -0.00038 3.13940 D122 -0.00082 0.00001 0.00005 -0.00006 -0.00001 -0.00083 D123 -0.00270 -0.00004 -0.00012 -0.00020 -0.00031 -0.00302 D124 3.13988 0.00002 0.00007 -0.00002 0.00005 3.13993 Item Value Threshold Converged? Maximum Force 0.000649 0.000002 NO RMS Force 0.000102 0.000001 NO Maximum Displacement 0.016429 0.000006 NO RMS Displacement 0.002480 0.000004 NO Predicted change in Energy=-4.555460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972736 7.958114 6.686190 2 9 0 -2.004540 10.817052 2.795236 3 9 0 2.378024 9.367113 -0.050823 4 8 0 1.077028 8.421721 4.465034 5 7 0 1.115675 11.192469 5.102989 6 7 0 2.108564 10.916168 5.975457 7 7 0 2.716704 12.598849 4.589835 8 7 0 -0.490528 7.381870 6.486740 9 7 0 3.774883 4.236961 11.982096 10 6 0 3.042163 11.784285 5.626714 11 6 0 1.496409 12.192763 4.286366 12 6 0 -0.112278 10.430703 5.112038 13 6 0 -0.059088 9.191830 4.175287 14 6 0 -1.357674 8.339393 4.371427 15 6 0 -1.372818 7.116037 3.445370 16 6 0 -1.478408 7.888092 5.801340 17 6 0 -2.187532 7.264430 8.044241 18 6 0 -0.865048 7.029387 7.765793 19 6 0 2.990785 4.713505 11.267592 20 6 0 0.125949 6.442434 8.678457 21 6 0 -0.107295 6.377663 10.060291 22 6 0 0.825815 5.809630 10.912058 23 6 0 2.023867 5.298265 10.392113 24 6 0 2.272428 5.365575 9.014372 25 6 0 1.329777 5.932932 8.171027 26 6 0 0.062497 9.648338 2.725630 27 6 0 1.178670 9.292923 1.966608 28 6 0 1.291683 9.725541 0.653930 29 6 0 0.326154 10.512420 0.044949 30 6 0 -0.791959 10.874538 0.789782 31 6 0 -0.902633 10.441779 2.101384 32 1 0 3.990068 11.834858 6.145578 33 1 0 0.860915 12.590105 3.507223 34 1 0 0.902579 7.985775 5.322201 35 1 0 -2.216804 8.974431 4.137562 36 1 0 -2.737358 7.050831 8.949562 37 1 0 -1.018579 6.790989 10.480153 38 1 0 0.638196 5.766850 11.979529 39 1 0 3.199524 4.970990 8.612473 40 1 0 1.517994 5.978679 7.104246 41 1 0 1.952992 8.680127 2.410767 42 1 0 0.448823 10.831765 -0.983809 43 1 0 -1.579732 11.487743 0.366137 44 1 0 -0.936918 11.087442 4.829784 45 1 0 -0.264114 10.103805 6.142200 46 1 0 -0.489776 6.497883 3.622611 47 1 0 -2.265379 6.511566 3.626574 48 1 0 -1.376326 7.426391 2.397644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924475 0.000000 3 F 8.717985 5.423029 0.000000 4 O 4.642097 4.245221 4.793675 0.000000 5 N 5.448182 3.899026 5.611348 2.843505 0.000000 6 N 5.922401 5.200121 6.228020 3.093171 1.350323 7 N 7.635500 5.355887 5.665203 4.489154 2.191922 8 N 2.556011 5.264970 7.410095 2.761489 4.360656 9 N 9.350078 12.692428 13.155258 9.016477 10.137682 10 C 7.207017 5.867028 6.206305 4.064245 2.082280 11 C 6.607925 4.046319 5.250976 3.798494 1.346261 12 C 4.095592 3.016205 5.829919 2.422617 1.445073 13 C 4.039311 2.886290 4.881624 1.402776 2.498650 14 C 2.848145 3.006926 5.879451 2.437892 3.846125 15 C 3.711031 3.810415 5.599957 2.957410 5.055452 16 C 1.738068 4.229927 7.162918 2.932700 4.258623 17 C 1.715238 6.340872 9.528674 4.980703 5.915372 18 C 2.543703 6.352266 8.779634 4.074956 5.324006 19 C 8.190257 11.575291 12.253084 7.980484 9.137578 20 C 3.983498 7.634694 9.477654 4.751322 6.027135 21 C 4.700333 8.722886 10.832740 6.073525 7.018038 22 C 6.074778 9.948265 11.629694 6.960621 7.924913 23 C 6.765700 10.217515 11.213201 6.766295 7.971279 24 C 6.297097 9.310677 9.909653 5.609411 7.112643 25 C 4.981738 7.991960 8.971691 4.471279 6.092736 26 C 5.268353 2.375580 3.626216 2.357836 3.024129 27 C 6.425756 3.625248 2.348187 2.647915 3.667305 28 C 7.595870 4.079421 1.343608 4.033675 4.687961 29 C 7.843038 3.617875 2.351823 4.946917 5.164260 30 C 6.930292 2.344249 3.609396 4.797593 4.726934 31 C 5.610202 1.355161 4.068122 3.685991 3.694148 32 H 7.987618 6.942337 6.861766 4.791610 3.124386 33 H 6.801328 3.444050 5.034778 4.282468 2.136529 34 H 4.108442 4.780483 5.740594 0.977352 3.221234 35 H 2.846022 2.289573 6.229704 3.355899 4.117907 36 H 2.449779 7.252391 10.608451 6.044823 6.840699 37 H 4.424371 8.731509 11.361108 6.575143 7.269247 38 H 6.771994 10.809247 12.677471 7.981764 8.772236 39 H 7.122519 9.751870 9.749537 5.797740 7.440814 40 H 4.925403 7.374664 7.963426 3.623307 5.599152 41 H 6.562267 4.514014 2.590758 2.248132 3.776376 42 H 8.876589 4.505596 2.595667 5.991064 6.133833 43 H 7.371691 2.555545 4.509408 5.767133 5.458038 44 H 4.169352 2.313507 6.145624 3.360816 2.073357 45 H 3.498078 3.839267 6.773266 2.727811 2.041805 46 H 4.205102 4.651266 5.472740 2.620249 5.177656 47 H 3.457471 4.392763 6.575605 3.939974 5.960048 48 H 4.606830 3.471212 4.884316 3.359127 5.264248 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 4.416781 6.411041 0.000000 9 N 9.136090 11.210996 7.634338 0.000000 10 C 1.321687 1.358144 5.709712 9.893931 0.000000 11 C 2.203964 1.321408 5.651040 11.300906 2.086322 12 C 2.431729 3.602317 3.365748 10.033452 3.470961 13 C 3.303432 4.414141 2.967307 10.009811 4.294790 14 C 4.607330 5.898408 2.478576 10.054619 5.727267 15 C 5.741285 6.935071 3.177897 10.376107 6.785489 16 C 4.697438 6.423234 1.304584 8.895479 5.970459 17 C 6.005955 8.027482 2.306388 7.760326 7.322789 18 C 5.211021 7.344015 1.378581 6.863221 6.515444 19 C 8.201099 10.336644 6.488163 1.162936 9.045334 20 C 5.590283 7.831365 2.462967 5.393780 6.808290 21 C 6.495686 8.752372 3.731698 4.831898 7.668589 22 C 7.217492 9.467811 4.877308 3.509312 8.279104 23 C 7.146668 9.351202 5.090730 2.592386 8.112609 24 C 6.330161 8.490828 4.253034 3.512624 7.298531 25 C 5.500880 7.693046 2.872239 4.835195 6.606371 26 C 4.044151 4.384699 4.425908 11.346672 4.675143 27 C 4.423855 4.491771 5.183622 11.515775 4.803735 28 C 5.513940 5.077196 6.533815 12.830360 5.659610 29 C 6.205717 5.542915 7.208605 13.920151 6.336438 30 C 5.941885 5.452006 6.689164 13.790626 6.238914 31 C 4.929583 4.893356 5.363228 12.570098 5.458176 32 H 2.100712 2.150692 6.326234 9.583281 1.081805 33 H 3.232780 2.148505 6.150580 12.251109 3.146335 34 H 3.235482 5.010774 1.913530 8.164431 4.370266 35 H 5.084979 6.138440 3.321885 10.949003 6.145697 36 H 6.875252 8.918212 3.350123 7.715141 8.176171 37 H 6.862099 9.076311 4.071281 5.635261 8.060924 38 H 8.045268 10.276380 5.835498 3.489895 9.074516 39 H 6.594633 8.637069 4.893626 3.496311 7.440465 40 H 5.099190 7.182327 2.526741 5.649827 6.181526 41 H 4.210831 4.548403 4.926440 10.708471 4.600479 42 H 7.154946 6.271473 8.282105 14.922092 7.164616 43 H 6.737559 6.126463 7.450258 14.702933 7.008818 44 H 3.258352 3.961171 4.083629 10.967484 4.117495 45 H 2.513431 4.185732 2.752981 9.210741 3.744490 46 H 5.639902 6.959800 2.997443 9.652982 6.666113 47 H 6.636953 7.924899 3.476790 10.558093 7.744167 48 H 6.092926 6.950749 4.184175 11.338833 6.995797 11 12 13 14 15 11 C 0.000000 12 C 2.524770 0.000000 13 C 3.381938 1.554071 0.000000 14 C 4.795986 2.544227 1.565710 0.000000 15 C 5.891764 3.918387 2.562730 1.534410 0.000000 16 C 5.447465 2.967544 2.521557 1.504294 2.481495 17 C 7.209820 4.788505 4.818085 3.915835 4.672836 18 C 6.659080 4.379273 4.268192 3.671582 4.351022 19 C 10.339728 8.955791 8.925128 8.922626 9.273637 20 C 7.364435 5.355594 5.279389 4.934582 5.485002 21 C 8.350178 6.396278 6.523430 6.146138 6.775244 22 C 9.224634 7.474929 7.589888 7.344874 7.892535 23 C 9.224558 7.667088 7.625449 7.545326 7.943488 24 C 8.340668 6.824262 6.594917 6.601377 6.882276 25 C 7.369114 5.627334 5.339972 5.239314 5.570959 26 C 3.311510 2.517456 1.524694 2.537494 2.998451 27 C 3.727105 3.585361 2.533876 3.622902 3.665468 28 C 4.395872 4.726847 3.809119 4.770774 4.658456 29 C 4.709849 5.086678 4.353397 5.125986 5.097527 30 C 4.381832 4.397824 3.851007 4.424384 4.638521 31 C 3.687207 3.112686 2.564179 3.127328 3.617724 32 H 3.130990 4.457476 5.221427 6.630553 7.636684 33 H 1.081109 2.861040 3.583432 4.872118 5.912598 34 H 4.373138 2.655518 1.922181 2.477450 3.075121 35 H 4.916071 2.738496 2.168969 1.093650 2.155243 36 H 8.130784 5.748146 5.877985 4.952095 5.671187 37 H 8.594610 6.548707 6.814396 6.311027 7.051192 38 H 10.060499 8.335297 8.551192 8.275548 8.871096 39 H 8.588935 7.282139 6.937050 7.078183 7.225406 40 H 6.823178 5.142684 4.624968 4.616356 4.799766 41 H 4.008111 3.824489 2.724672 3.862745 3.818087 42 H 5.542969 6.134740 5.437246 6.176885 6.061571 43 H 5.032683 5.078812 4.700341 5.099389 5.351290 44 H 2.727291 1.091331 2.189131 2.817605 4.228317 45 H 3.302621 1.091398 2.177723 2.728490 4.174790 46 H 6.067714 4.222318 2.783576 2.169132 1.092379 47 H 6.845609 4.711908 3.514630 2.172484 1.093108 48 H 5.876919 4.241656 2.830532 2.174797 1.092731 16 17 18 19 20 16 C 0.000000 17 C 2.433601 0.000000 18 C 2.229946 1.371766 0.000000 19 C 7.741550 6.611519 5.700294 0.000000 20 C 3.597456 2.535765 1.469539 4.230851 0.000000 21 C 4.722288 3.029555 2.502730 3.718211 1.402877 22 C 5.979036 4.406935 3.774361 2.452548 2.424711 23 C 6.328375 5.207129 4.270851 1.429453 2.801399 24 C 5.545758 4.943485 3.764435 2.453209 2.424837 25 C 4.162207 3.763034 2.486701 3.719498 1.402241 26 C 3.864305 6.247661 5.755214 10.290411 6.761509 27 C 4.872246 7.237659 6.552169 10.524406 7.367660 28 C 6.127435 8.531043 7.905652 11.859902 8.748186 29 C 6.578722 8.992037 8.553474 12.910282 9.546849 30 C 5.874163 8.222389 7.965881 12.729964 9.094905 31 C 4.532384 6.860324 6.612969 11.488742 7.765991 32 H 6.752754 7.915584 7.020669 8.828774 7.101065 33 H 5.730997 7.631538 7.213595 11.260572 8.066950 34 H 2.430682 4.180744 3.163910 7.100425 3.774852 35 H 2.119793 4.264634 4.332956 9.803663 5.702564 36 H 3.492458 1.080528 2.215246 6.606661 2.939757 37 H 4.827666 2.743039 2.729131 4.583775 2.162762 38 H 6.866563 5.070895 4.648582 2.674147 3.408209 39 H 6.188295 5.882443 4.634071 2.675729 3.408279 40 H 3.784422 4.033320 2.687103 4.593825 2.151976 41 H 4.888539 7.133314 6.272368 9.759839 6.901398 42 H 7.643146 10.058923 9.630155 13.928084 10.617432 43 H 6.519907 8.784024 8.668485 13.624304 9.872140 44 H 3.387177 5.148998 5.009303 9.874172 6.125199 45 H 2.549525 3.921651 3.528346 8.119073 4.471061 46 H 2.767116 4.797997 4.193957 8.587435 5.093502 47 H 2.691422 4.482035 4.400249 9.446980 5.589700 48 H 3.436385 5.706868 5.407036 10.252190 6.532505 21 22 23 24 25 21 C 0.000000 22 C 1.385229 0.000000 23 C 2.411857 1.402557 0.000000 24 C 2.789507 2.427156 1.401601 0.000000 25 C 2.415011 2.789701 2.412009 1.386260 0.000000 26 C 8.032646 9.073915 9.030231 7.923013 6.712868 27 C 8.698284 9.606191 9.362734 8.141949 7.057421 28 C 10.081917 10.990021 10.722363 9.479881 8.419743 29 C 10.843947 11.851580 11.710399 10.522763 9.381477 30 C 10.326325 11.433764 11.455500 10.362578 9.132580 31 C 8.971834 10.103083 10.186085 9.145395 7.883775 32 H 7.867296 8.308742 8.039033 7.282299 6.783238 33 H 9.081551 10.040301 10.095796 9.193198 8.141797 34 H 5.104446 5.999000 5.846710 4.730123 3.537298 35 H 6.802350 8.072626 8.403387 7.547207 6.172341 36 H 2.933275 4.253018 5.274628 5.286042 4.289219 37 H 1.085155 2.133400 3.390052 3.874409 3.403395 38 H 2.147632 1.084678 2.158597 3.409383 3.874346 39 H 3.874269 3.409678 2.157869 1.084771 2.148526 40 H 3.396904 3.873902 3.395429 2.143279 1.084223 41 H 8.249930 9.043353 8.668559 7.395667 6.412182 42 H 11.921428 12.918034 12.748020 11.539861 10.420445 43 H 11.057017 12.216549 12.321354 11.274398 10.011867 44 H 7.087206 8.243577 8.556887 7.781416 6.547578 45 H 5.409267 6.509948 6.811009 6.093787 4.904367 46 H 6.450152 7.439119 7.320085 6.163033 4.931331 47 H 6.787339 7.945216 8.101990 7.136760 5.823402 48 H 7.837502 8.941956 8.944371 7.832079 6.548692 26 27 28 29 30 26 C 0.000000 27 C 1.395806 0.000000 28 C 2.410144 1.386742 0.000000 29 C 2.828816 2.430377 1.386464 0.000000 30 C 2.445643 2.787437 2.383320 1.391432 0.000000 31 C 1.396677 2.381146 2.724545 2.396630 1.385580 32 H 5.648250 5.641735 6.472147 7.238148 7.243932 33 H 3.146800 3.653200 4.066026 4.073094 3.613815 34 H 3.195627 3.611767 4.997093 5.879251 5.635533 35 H 2.764583 4.042737 5.000934 5.057818 4.104658 36 H 7.302299 8.314078 9.602331 10.032938 9.218857 37 H 8.334614 9.141554 10.512067 11.160234 10.518080 38 H 10.051469 10.629388 12.015301 12.847257 12.383225 39 H 8.146990 8.181105 9.464883 10.600291 10.581981 40 H 5.895520 6.123290 7.463027 8.474017 8.317318 41 H 2.147217 1.082760 2.148649 3.406023 3.870115 42 H 3.912759 3.406711 2.148566 1.084146 2.164947 43 H 3.412849 3.871373 3.381303 2.164906 1.084473 44 H 2.738123 3.986701 4.925362 4.982033 4.048205 45 H 3.462236 4.491628 5.717053 6.139369 5.433326 46 H 3.321889 3.652165 4.733333 5.438926 5.222197 47 H 4.008746 4.727886 5.640827 5.962458 5.408685 48 H 2.667365 3.193390 3.930000 4.237592 3.849210 31 32 33 34 35 31 C 0.000000 32 H 6.498822 0.000000 33 H 3.114770 4.162080 0.000000 34 H 4.434456 5.002597 4.949316 0.000000 35 H 2.833050 7.123162 4.789862 3.480138 0.000000 36 H 7.858898 8.718228 8.558632 5.223123 5.208317 37 H 9.140321 8.325605 9.261965 5.632302 6.814075 38 H 11.036614 9.060394 10.880550 7.022360 8.940697 39 H 9.442007 7.336430 9.464860 5.019042 8.086346 40 H 7.127926 6.428454 7.555216 2.753699 5.632448 41 H 3.369529 5.296302 4.205089 3.172056 4.522791 42 H 3.390714 8.023389 4.840553 6.933348 6.064957 43 H 2.136256 8.033997 4.127758 6.556540 4.576706 44 H 2.803965 5.154137 2.690607 3.639582 2.565559 45 H 4.104890 4.592888 3.793478 2.553355 3.017790 46 H 4.247222 7.410645 6.241222 2.653503 3.062857 47 H 4.430559 8.591474 6.836417 3.883864 2.515785 48 H 3.066711 7.891753 5.735883 3.749580 2.475913 36 37 38 39 40 36 H 0.000000 37 H 2.316123 0.000000 38 H 4.714198 2.458026 0.000000 39 H 6.299677 4.959135 4.304748 0.000000 40 H 4.760538 4.300093 4.958558 2.473404 0.000000 41 H 8.210349 8.804207 10.088463 7.332987 5.432844 42 H 11.095904 12.243511 13.918957 11.575996 9.492746 43 H 9.731469 11.165469 13.134637 11.546057 9.238388 44 H 6.042217 7.098791 9.050333 8.296377 6.107309 45 H 4.828962 5.510155 7.327875 6.666696 4.595445 46 H 5.808079 6.884142 8.464325 6.390701 4.052468 47 H 5.371012 6.971666 8.874525 7.556304 5.166438 48 H 6.702320 8.115335 9.931007 8.098858 5.711836 41 42 43 44 45 41 H 0.000000 42 H 4.291296 0.000000 43 H 4.954125 2.523429 0.000000 44 H 4.471955 5.981933 4.527428 0.000000 45 H 4.567933 7.198486 6.083505 1.772749 0.000000 46 H 3.492545 6.393951 6.057337 4.766681 4.404761 47 H 4.896478 6.876529 5.988564 4.914383 4.820541 48 H 3.557582 5.134391 4.545654 4.417202 4.735743 46 47 48 46 H 0.000000 47 H 1.775660 0.000000 48 H 1.774442 1.771324 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297471 0.0724569 0.0655789 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.4702365177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.001807 -0.000424 0.001306 Rot= 1.000000 0.000036 -0.000005 0.000049 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 482. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1354 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 725. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20520507 A.U. after 8 cycles NFock= 8 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 0.000000800 0.000068136 0.000052863 2 9 -0.000022005 0.000053540 -0.000047750 3 9 0.000032309 -0.000011943 -0.000016878 4 8 0.000053966 0.000028886 0.000070746 5 7 0.000073976 0.000014857 0.000036935 6 7 0.000021632 -0.000019355 -0.000020648 7 7 0.000080871 0.000013750 -0.000050611 8 7 -0.000065497 -0.000088399 0.000083150 9 7 0.000098712 -0.000027618 -0.000013476 10 6 -0.000039027 0.000044909 0.000036233 11 6 -0.000008331 0.000081314 -0.000010713 12 6 -0.000043219 0.000092722 0.000058570 13 6 0.000051682 -0.000006793 -0.000098199 14 6 -0.000125929 -0.000099207 0.000043803 15 6 -0.000037210 -0.000025929 -0.000022902 16 6 -0.000129570 -0.000083720 0.000023445 17 6 -0.000041066 -0.000028350 -0.000019232 18 6 -0.000016566 0.000021658 -0.000053616 19 6 -0.000189022 0.000044603 0.000043677 20 6 -0.000020938 0.000009620 -0.000017208 21 6 -0.000022010 0.000004583 0.000063428 22 6 -0.000038726 0.000010593 0.000074722 23 6 0.000090581 -0.000018029 -0.000069094 24 6 0.000029748 -0.000009326 -0.000039417 25 6 0.000058603 -0.000025240 -0.000038112 26 6 -0.000034051 0.000100420 -0.000037205 27 6 -0.000007071 0.000006921 -0.000000662 28 6 0.000003320 0.000001512 -0.000008091 29 6 -0.000039574 0.000017069 0.000032180 30 6 -0.000016193 0.000023408 -0.000007326 31 6 0.000025012 -0.000097662 -0.000066504 32 1 -0.000005081 -0.000005587 -0.000001865 33 1 0.000015804 0.000014242 0.000030189 34 1 0.000259918 -0.000016458 0.000009600 35 1 0.000010314 -0.000085234 0.000046801 36 1 -0.000014110 -0.000003179 -0.000004826 37 1 0.000012598 -0.000020049 0.000011543 38 1 -0.000017897 0.000004748 -0.000001253 39 1 0.000000811 0.000000593 -0.000019761 40 1 0.000004288 -0.000007157 0.000017068 41 1 -0.000004810 -0.000005029 -0.000011502 42 1 0.000002128 0.000002872 -0.000008915 43 1 0.000007592 0.000001061 -0.000003997 44 1 0.000019188 -0.000017824 0.000025332 45 1 -0.000000777 0.000043447 -0.000056172 46 1 -0.000020174 -0.000019732 -0.000019737 47 1 0.000010012 0.000021374 -0.000001318 48 1 -0.000005010 -0.000005016 0.000006707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259918 RMS 0.000050257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562242 RMS 0.000085631 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= -3.51D-06 DEPred=-4.56D-06 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.1238D-01 3.6782D-02 Trust test= 7.71D-01 RLast= 1.23D-02 DXMaxT set to 6.68D-02 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00310 0.00520 0.00726 0.00893 Eigenvalues --- 0.01052 0.01165 0.01250 0.01544 0.01597 Eigenvalues --- 0.01703 0.01791 0.01818 0.02057 0.02067 Eigenvalues --- 0.02075 0.02117 0.02132 0.02139 0.02166 Eigenvalues --- 0.02174 0.02174 0.02190 0.02204 0.02206 Eigenvalues --- 0.02210 0.02228 0.02233 0.02243 0.02254 Eigenvalues --- 0.02256 0.02261 0.02372 0.02435 0.02498 Eigenvalues --- 0.02733 0.03031 0.04152 0.04455 0.04970 Eigenvalues --- 0.05384 0.05471 0.05572 0.05610 0.05896 Eigenvalues --- 0.06848 0.07425 0.08250 0.09574 0.12708 Eigenvalues --- 0.15580 0.15659 0.15886 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16016 0.16027 0.16202 0.17035 Eigenvalues --- 0.18570 0.19035 0.20276 0.21841 0.22025 Eigenvalues --- 0.22251 0.22713 0.22917 0.23474 0.23593 Eigenvalues --- 0.23858 0.24000 0.24580 0.24864 0.24983 Eigenvalues --- 0.24999 0.25000 0.25074 0.25317 0.25717 Eigenvalues --- 0.26316 0.27551 0.28736 0.29086 0.30071 Eigenvalues --- 0.30314 0.31284 0.33304 0.34418 0.34456 Eigenvalues --- 0.34503 0.34571 0.34597 0.34781 0.35329 Eigenvalues --- 0.35383 0.35414 0.35449 0.35486 0.35491 Eigenvalues --- 0.35644 0.35763 0.35819 0.35873 0.35975 Eigenvalues --- 0.37214 0.38926 0.41159 0.41637 0.42345 Eigenvalues --- 0.42860 0.43100 0.45353 0.45460 0.46498 Eigenvalues --- 0.46617 0.46783 0.46881 0.46976 0.47462 Eigenvalues --- 0.47665 0.48004 0.48354 0.49907 0.51929 Eigenvalues --- 0.52468 0.53452 0.54266 0.56211 0.59239 Eigenvalues --- 0.62861 0.64043 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.14661126D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49445 0.20813 0.41994 -0.06566 3.00000 RFO-DIIS coefs: -0.99940 -0.70078 -0.46202 -0.89466 Iteration 1 RMS(Cart)= 0.00071221 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28447 0.00004 0.00014 -0.00018 -0.00003 3.28444 R2 3.24133 -0.00005 -0.00004 -0.00000 -0.00004 3.24129 R3 2.56088 0.00001 -0.00002 0.00000 -0.00001 2.56087 R4 2.53905 0.00004 0.00006 -0.00005 0.00000 2.53906 R5 2.65086 0.00026 0.00025 -0.00015 0.00010 2.65096 R6 1.84693 -0.00003 -0.00013 0.00022 0.00009 1.84702 R7 2.55174 -0.00000 0.00005 -0.00008 -0.00003 2.55171 R8 2.54406 0.00010 -0.00000 0.00003 0.00003 2.54409 R9 2.73079 0.00019 0.00009 -0.00000 0.00009 2.73088 R10 2.49763 0.00001 -0.00001 0.00002 0.00001 2.49763 R11 2.56652 0.00001 -0.00001 0.00004 0.00003 2.56655 R12 2.49710 0.00004 0.00003 -0.00002 0.00001 2.49711 R13 2.46531 0.00002 -0.00013 0.00017 0.00005 2.46536 R14 2.60514 -0.00000 -0.00006 0.00006 -0.00001 2.60514 R15 2.19763 0.00007 0.00000 0.00002 0.00002 2.19765 R16 2.04431 -0.00001 -0.00000 -0.00000 -0.00000 2.04431 R17 2.04300 -0.00003 0.00000 -0.00003 -0.00002 2.04298 R18 2.93677 0.00023 0.00001 0.00014 0.00015 2.93691 R19 2.06232 -0.00003 0.00000 -0.00005 -0.00005 2.06226 R20 2.06244 -0.00007 0.00004 -0.00008 -0.00005 2.06240 R21 2.95876 0.00056 -0.00007 0.00033 0.00027 2.95903 R22 2.88125 0.00019 0.00015 -0.00001 0.00014 2.88139 R23 2.89961 0.00005 0.00004 -0.00002 0.00002 2.89964 R24 2.84270 0.00016 -0.00026 0.00029 0.00003 2.84274 R25 2.06670 -0.00007 0.00003 -0.00010 -0.00006 2.06664 R26 2.06430 -0.00001 -0.00000 0.00001 0.00000 2.06430 R27 2.06567 -0.00002 0.00003 -0.00006 -0.00003 2.06564 R28 2.06496 -0.00001 -0.00005 0.00005 0.00001 2.06497 R29 2.59226 0.00001 0.00007 -0.00005 0.00001 2.59227 R30 2.04190 0.00000 -0.00001 0.00002 0.00001 2.04191 R31 2.77703 0.00003 -0.00000 0.00001 0.00001 2.77704 R32 2.70128 -0.00005 0.00004 -0.00011 -0.00007 2.70121 R33 2.65105 0.00008 -0.00005 0.00012 0.00007 2.65113 R34 2.64985 0.00007 -0.00008 0.00016 0.00008 2.64993 R35 2.61770 -0.00001 0.00006 -0.00009 -0.00003 2.61768 R36 2.05065 -0.00001 0.00000 -0.00002 -0.00002 2.05063 R37 2.65045 0.00007 -0.00007 0.00015 0.00008 2.65052 R38 2.04974 0.00000 -0.00001 0.00002 0.00000 2.04975 R39 2.64864 0.00004 -0.00003 0.00007 0.00005 2.64869 R40 2.61965 -0.00002 0.00005 -0.00007 -0.00002 2.61963 R41 2.04992 0.00001 -0.00002 0.00003 0.00001 2.04993 R42 2.04888 -0.00002 -0.00000 -0.00000 -0.00001 2.04888 R43 2.63769 0.00003 0.00003 -0.00002 0.00002 2.63771 R44 2.63934 0.00007 0.00002 0.00001 0.00003 2.63937 R45 2.62056 0.00002 -0.00003 0.00005 0.00002 2.62058 R46 2.04612 -0.00001 -0.00002 0.00003 0.00001 2.04613 R47 2.62004 0.00001 -0.00003 0.00005 0.00002 2.62006 R48 2.62943 -0.00004 -0.00001 -0.00002 -0.00003 2.62940 R49 2.04874 0.00001 -0.00000 0.00002 0.00001 2.04875 R50 2.61837 0.00000 0.00002 -0.00002 0.00000 2.61837 R51 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 A1 1.56400 0.00003 -0.00022 0.00021 0.00000 1.56400 A2 1.85612 0.00044 0.00104 -0.00076 0.00028 1.85639 A3 1.91348 -0.00005 -0.00002 0.00003 0.00000 1.91348 A4 2.10937 -0.00001 -0.00013 0.00015 0.00001 2.10938 A5 2.25983 0.00006 0.00016 -0.00015 -0.00000 2.25983 A6 1.78698 0.00002 -0.00002 0.00001 -0.00000 1.78698 A7 1.78474 -0.00003 -0.00005 0.00002 -0.00003 1.78471 A8 1.96161 0.00001 -0.00017 0.00011 -0.00006 1.96156 A9 2.01099 0.00003 0.00005 -0.00003 0.00002 2.01101 A10 2.12127 -0.00002 -0.00000 -0.00002 -0.00002 2.12124 A11 2.15090 -0.00001 -0.00005 0.00006 0.00001 2.15091 A12 1.92858 0.00002 0.00004 -0.00002 0.00001 1.92860 A13 2.14600 0.00000 0.00007 -0.00012 -0.00006 2.14594 A14 2.20856 -0.00002 -0.00008 0.00014 0.00005 2.20861 A15 1.96858 0.00013 0.00012 -0.00006 0.00005 1.96863 A16 1.89996 -0.00005 -0.00003 0.00011 0.00009 1.90005 A17 1.85670 -0.00004 -0.00017 0.00018 0.00002 1.85671 A18 1.92804 -0.00001 0.00009 -0.00007 0.00001 1.92805 A19 1.91234 -0.00003 -0.00007 0.00001 -0.00005 1.91228 A20 1.89573 0.00000 0.00004 -0.00017 -0.00013 1.89560 A21 1.91863 -0.00012 -0.00028 0.00022 -0.00007 1.91855 A22 1.92513 0.00023 -0.00005 0.00019 0.00013 1.92526 A23 1.87148 -0.00005 0.00025 -0.00019 0.00006 1.87154 A24 1.90723 0.00006 -0.00016 0.00022 0.00006 1.90729 A25 1.91469 0.00005 0.00022 -0.00031 -0.00009 1.91460 A26 1.92651 -0.00017 0.00004 -0.00014 -0.00009 1.92641 A27 1.94621 -0.00008 0.00031 -0.00032 -0.00002 1.94618 A28 1.92728 0.00047 -0.00020 0.00026 0.00005 1.92733 A29 1.88453 -0.00014 -0.00001 0.00008 0.00008 1.88461 A30 1.91102 -0.00022 -0.00019 0.00036 0.00016 1.91118 A31 1.90301 0.00008 0.00012 -0.00020 -0.00008 1.90293 A32 1.89064 -0.00012 0.00000 -0.00020 -0.00019 1.89045 A33 1.92331 0.00005 0.00016 -0.00011 0.00005 1.92337 A34 1.92719 -0.00003 -0.00007 0.00004 -0.00003 1.92716 A35 1.93078 -0.00000 -0.00000 -0.00002 -0.00003 1.93075 A36 1.89678 -0.00001 -0.00006 0.00007 0.00001 1.89679 A37 1.89535 -0.00002 0.00002 0.00002 0.00002 1.89537 A38 1.88954 0.00000 -0.00002 0.00000 -0.00003 1.88952 A39 1.98145 -0.00004 0.00027 -0.00022 0.00003 1.98148 A40 2.14224 -0.00019 -0.00020 0.00033 0.00009 2.14233 A41 2.15921 0.00023 0.00005 -0.00012 -0.00011 2.15910 A42 1.92828 -0.00002 0.00012 -0.00012 -0.00001 1.92827 A43 2.10642 -0.00000 -0.00004 0.00001 -0.00003 2.10639 A44 2.24819 0.00002 -0.00007 0.00012 0.00005 2.24825 A45 1.98934 0.00002 0.00003 -0.00000 0.00003 1.98937 A46 2.08879 -0.00001 -0.00005 0.00003 -0.00002 2.08877 A47 2.20496 -0.00001 0.00002 -0.00003 -0.00001 2.20495 A48 2.11538 0.00001 0.00008 -0.00011 -0.00003 2.11535 A49 2.09361 -0.00002 -0.00004 0.00002 -0.00001 2.09360 A50 2.07419 0.00001 -0.00004 0.00008 0.00005 2.07424 A51 2.10901 -0.00001 0.00003 -0.00004 -0.00002 2.10899 A52 2.09803 0.00002 -0.00004 0.00010 0.00006 2.09809 A53 2.07597 -0.00002 0.00002 -0.00005 -0.00003 2.07594 A54 2.09088 -0.00002 0.00002 -0.00008 -0.00005 2.09083 A55 2.09994 -0.00001 0.00003 -0.00006 -0.00004 2.09990 A56 2.09232 0.00003 -0.00005 0.00014 0.00009 2.09241 A57 2.09428 -0.00005 0.00002 -0.00009 -0.00008 2.09420 A58 2.09638 0.00001 0.00004 -0.00006 -0.00002 2.09636 A59 2.09252 0.00004 -0.00006 0.00016 0.00010 2.09262 A60 2.09101 -0.00002 0.00003 -0.00010 -0.00006 2.09095 A61 2.09241 0.00003 -0.00005 0.00014 0.00009 2.09250 A62 2.09976 -0.00001 0.00001 -0.00004 -0.00002 2.09973 A63 2.10870 0.00000 0.00002 -0.00002 -0.00001 2.10870 A64 2.08260 0.00001 -0.00010 0.00016 0.00006 2.08266 A65 2.09185 -0.00001 0.00008 -0.00013 -0.00005 2.09180 A66 2.09966 -0.00009 -0.00000 0.00001 -0.00001 2.09965 A67 2.14116 0.00016 0.00010 -0.00002 0.00007 2.14123 A68 2.04226 -0.00007 -0.00006 0.00001 -0.00006 2.04220 A69 2.09495 0.00004 0.00004 -0.00001 0.00003 2.09497 A70 2.08623 -0.00001 0.00008 -0.00010 -0.00002 2.08621 A71 2.10201 -0.00003 -0.00010 0.00011 -0.00001 2.10200 A72 2.07051 -0.00000 -0.00003 0.00003 0.00001 2.07052 A73 2.07609 0.00001 -0.00001 0.00003 0.00002 2.07611 A74 2.13658 -0.00001 0.00003 -0.00006 -0.00002 2.13656 A75 2.06256 0.00000 -0.00005 0.00008 0.00003 2.06259 A76 2.10038 -0.00000 0.00004 -0.00005 -0.00001 2.10037 A77 2.12024 -0.00000 0.00001 -0.00003 -0.00002 2.12023 A78 2.08245 0.00001 0.00004 -0.00007 -0.00003 2.08242 A79 2.11971 -0.00001 -0.00002 -0.00000 -0.00002 2.11969 A80 2.08102 0.00000 -0.00002 0.00007 0.00005 2.08107 A81 2.08329 0.00008 0.00009 -0.00009 -0.00000 2.08329 A82 2.05232 -0.00011 -0.00009 0.00004 -0.00005 2.05227 A83 2.14757 0.00003 0.00001 0.00004 0.00005 2.14762 A84 3.13891 0.00016 0.00111 0.00099 0.00210 3.14101 A85 3.14326 -0.00003 -0.00030 -0.00123 -0.00154 3.14173 D1 0.00166 -0.00003 -0.00082 -0.00037 -0.00120 0.00047 D2 3.11810 -0.00008 -0.00025 -0.00033 -0.00060 3.11750 D3 0.00623 0.00002 0.00048 0.00063 0.00111 0.00735 D4 -3.11163 0.00002 0.00027 0.00024 0.00051 -3.11112 D5 1.26089 0.00001 -0.00091 0.00095 0.00005 1.26093 D6 -0.84340 -0.00014 -0.00048 0.00041 -0.00007 -0.84346 D7 -2.94181 -0.00003 -0.00065 0.00059 -0.00007 -2.94188 D8 0.00230 0.00000 0.00022 -0.00003 0.00018 0.00247 D9 3.11274 0.00002 -0.00024 0.00064 0.00043 3.11317 D10 -0.00370 0.00001 0.00005 0.00019 0.00024 -0.00346 D11 -3.13542 0.00001 0.00014 -0.00013 -0.00000 -3.13542 D12 -3.11064 -0.00000 0.00051 -0.00057 -0.00005 -3.11069 D13 0.04082 -0.00000 0.00059 -0.00089 -0.00029 0.04053 D14 -1.57394 0.00002 -0.00025 0.00071 0.00047 -1.57348 D15 2.56283 -0.00002 -0.00042 0.00077 0.00035 2.56317 D16 0.52298 0.00003 -0.00038 0.00082 0.00044 0.52342 D17 1.52963 0.00004 -0.00077 0.00155 0.00078 1.53041 D18 -0.61678 0.00000 -0.00093 0.00160 0.00066 -0.61612 D19 -2.65663 0.00004 -0.00089 0.00165 0.00076 -2.65587 D20 -0.00024 -0.00002 -0.00042 -0.00013 -0.00055 -0.00078 D21 3.13340 0.00001 0.00005 0.00006 0.00011 3.13351 D22 -0.00188 0.00003 0.00045 0.00024 0.00069 -0.00119 D23 -3.13537 0.00000 -0.00003 0.00004 0.00002 -3.13535 D24 0.00326 -0.00002 -0.00028 -0.00025 -0.00053 0.00273 D25 3.13454 -0.00002 -0.00036 0.00008 -0.00028 3.13427 D26 -0.00914 0.00003 0.00092 0.00000 0.00093 -0.00821 D27 -3.12529 0.00008 0.00040 -0.00005 0.00033 -3.12496 D28 0.01426 -0.00001 -0.00055 0.00051 -0.00005 0.01421 D29 -3.14124 -0.00003 -0.00058 0.00029 -0.00029 -3.14153 D30 0.91347 -0.00012 -0.00015 -0.00006 -0.00021 0.91326 D31 3.02852 0.00013 -0.00051 0.00045 -0.00005 3.02847 D32 -1.14037 -0.00001 -0.00042 0.00023 -0.00019 -1.14056 D33 3.04415 -0.00010 -0.00003 -0.00001 -0.00004 3.04410 D34 -1.12398 0.00015 -0.00039 0.00050 0.00011 -1.12387 D35 0.99031 0.00001 -0.00030 0.00028 -0.00002 0.99028 D36 -1.15118 -0.00012 0.00003 -0.00026 -0.00023 -1.15141 D37 0.96387 0.00012 -0.00033 0.00025 -0.00007 0.96380 D38 3.07816 -0.00002 -0.00024 0.00003 -0.00021 3.07796 D39 -1.05251 -0.00000 -0.00039 0.00008 -0.00031 -1.05282 D40 1.07630 -0.00001 -0.00060 0.00050 -0.00009 1.07621 D41 3.14042 0.00004 -0.00071 0.00046 -0.00024 3.14018 D42 3.11957 -0.00004 0.00011 -0.00045 -0.00034 3.11923 D43 -1.03480 -0.00004 -0.00010 -0.00003 -0.00012 -1.03492 D44 1.02932 0.00000 -0.00021 -0.00007 -0.00028 1.02904 D45 1.01248 -0.00003 -0.00008 -0.00012 -0.00021 1.01227 D46 3.14129 -0.00004 -0.00030 0.00030 0.00001 3.14130 D47 -1.07778 0.00001 -0.00040 0.00026 -0.00015 -1.07792 D48 -0.01456 0.00010 -0.00091 0.00053 -0.00037 -0.01493 D49 -3.14046 0.00008 -0.00096 0.00032 -0.00064 -3.14110 D50 2.06846 -0.00005 -0.00098 0.00051 -0.00047 2.06799 D51 -1.05745 -0.00006 -0.00103 0.00030 -0.00074 -1.05818 D52 -2.11210 -0.00005 -0.00102 0.00050 -0.00051 -2.11261 D53 1.04518 -0.00006 -0.00106 0.00029 -0.00078 1.04440 D54 1.00426 0.00019 -0.00018 0.00035 0.00018 1.00444 D55 3.09988 0.00020 -0.00018 0.00040 0.00021 3.10009 D56 -1.09189 0.00018 -0.00027 0.00041 0.00014 -1.09175 D57 -1.13392 -0.00020 0.00003 -0.00001 0.00002 -1.13389 D58 0.96171 -0.00020 0.00002 0.00003 0.00005 0.96176 D59 3.05312 -0.00022 -0.00007 0.00005 -0.00002 3.05310 D60 3.08356 0.00003 0.00008 0.00013 0.00021 3.08376 D61 -1.10401 0.00003 0.00007 0.00017 0.00024 -1.10377 D62 0.98741 0.00001 -0.00001 0.00019 0.00017 0.98758 D63 2.37212 -0.00005 -0.00007 -0.00047 -0.00055 2.37158 D64 -0.79720 -0.00010 0.00054 -0.00043 0.00011 -0.79708 D65 -1.76165 0.00002 0.00002 -0.00046 -0.00043 -1.76208 D66 1.35222 -0.00003 0.00064 -0.00041 0.00022 1.35244 D67 0.31175 -0.00008 0.00005 -0.00060 -0.00056 0.31119 D68 -2.85758 -0.00014 0.00066 -0.00056 0.00010 -2.85747 D69 -0.01272 -0.00001 -0.00007 -0.00078 -0.00085 -0.01357 D70 -3.13932 0.00001 -0.00005 -0.00054 -0.00059 -3.13991 D71 3.10269 -0.00001 0.00015 -0.00034 -0.00019 3.10250 D72 -0.02391 0.00001 0.00018 -0.00011 0.00007 -0.02384 D73 2.86235 0.00002 -0.00017 0.00050 0.00033 2.86267 D74 -0.28064 0.00001 -0.00023 0.00057 0.00034 -0.28030 D75 -0.29501 0.00000 -0.00020 0.00025 0.00005 -0.29496 D76 2.84519 -0.00001 -0.00026 0.00032 0.00006 2.84525 D77 3.12927 -0.00001 -0.00009 0.00012 0.00003 3.12930 D78 -0.03216 -0.00000 -0.00008 0.00018 0.00010 -0.03206 D79 -0.01094 0.00000 -0.00003 0.00005 0.00002 -0.01092 D80 3.11081 0.00001 -0.00002 0.00011 0.00009 3.11090 D81 -3.13243 0.00001 0.00010 -0.00013 -0.00003 -3.13246 D82 0.00101 0.00000 0.00016 -0.00022 -0.00006 0.00095 D83 0.00780 -0.00000 0.00004 -0.00006 -0.00002 0.00778 D84 3.14124 -0.00000 0.00010 -0.00015 -0.00005 3.14119 D85 0.00641 -0.00000 0.00001 -0.00002 -0.00001 0.00640 D86 3.13816 0.00000 -0.00000 0.00005 0.00004 3.13820 D87 -3.11558 -0.00001 -0.00001 -0.00008 -0.00008 -3.11567 D88 0.01616 -0.00000 -0.00002 -0.00001 -0.00003 0.01613 D89 3.13951 0.00000 -0.00002 0.00008 0.00006 3.13957 D90 0.00138 -0.00000 0.00001 -0.00000 0.00001 0.00139 D91 0.00772 -0.00000 -0.00000 0.00001 0.00000 0.00773 D92 -3.13041 -0.00000 0.00003 -0.00007 -0.00004 -3.13045 D93 3.14059 -0.00000 0.00003 -0.00009 -0.00007 3.14053 D94 0.00234 -0.00000 -0.00000 -0.00002 -0.00002 0.00231 D95 -0.00447 -0.00000 -0.00000 -0.00001 -0.00002 -0.00448 D96 3.14046 0.00000 -0.00004 0.00006 0.00003 3.14049 D97 -0.00019 0.00000 -0.00002 0.00004 0.00002 -0.00017 D98 -3.13359 0.00000 -0.00008 0.00013 0.00005 -3.13354 D99 3.13805 -0.00000 0.00000 -0.00003 -0.00002 3.13803 D100 0.00465 0.00000 -0.00005 0.00006 0.00001 0.00466 D101 -3.12714 -0.00001 -0.00001 -0.00005 -0.00007 -3.12721 D102 0.01284 -0.00000 -0.00008 0.00006 -0.00001 0.01283 D103 -0.00037 0.00001 0.00003 0.00015 0.00018 -0.00019 D104 3.13961 0.00001 -0.00003 0.00026 0.00024 3.13986 D105 -0.01287 0.00002 -0.00012 0.00026 0.00014 -0.01273 D106 3.12734 0.00000 0.00007 -0.00003 0.00004 3.12738 D107 -3.13926 0.00000 -0.00018 0.00006 -0.00012 -3.13938 D108 0.00095 -0.00001 0.00001 -0.00023 -0.00022 0.00073 D109 3.14133 -0.00000 -0.00001 -0.00003 -0.00004 3.14129 D110 -0.00031 -0.00000 -0.00008 0.00004 -0.00004 -0.00035 D111 0.00137 -0.00000 0.00003 -0.00015 -0.00010 0.00126 D112 -3.14028 -0.00000 -0.00004 -0.00007 -0.00010 -3.14039 D113 -3.14120 -0.00000 0.00001 -0.00009 -0.00008 -3.14128 D114 0.00000 -0.00000 -0.00005 0.00004 0.00000 0.00000 D115 0.00045 -0.00000 0.00008 -0.00016 -0.00008 0.00037 D116 -3.14154 -0.00000 0.00003 -0.00003 0.00000 -3.14153 D117 0.00011 0.00000 -0.00004 0.00008 0.00004 0.00015 D118 -3.14063 0.00000 -0.00001 0.00007 0.00006 -3.14057 D119 -3.14109 -0.00000 0.00001 -0.00005 -0.00004 -3.14112 D120 0.00136 -0.00000 0.00004 -0.00006 -0.00002 0.00134 D121 3.13940 -0.00001 0.00018 -0.00017 0.00001 3.13942 D122 -0.00083 0.00001 -0.00001 0.00012 0.00011 -0.00072 D123 -0.00302 -0.00001 0.00015 -0.00016 -0.00001 -0.00303 D124 3.13993 0.00001 -0.00004 0.00013 0.00009 3.14002 Item Value Threshold Converged? Maximum Force 0.000562 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.003482 0.000006 NO RMS Displacement 0.000712 0.000004 NO Predicted change in Energy=-1.074612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972567 7.959367 6.686831 2 9 0 -2.005158 10.815764 2.794544 3 9 0 2.378496 9.367394 -0.050605 4 8 0 1.077323 8.422001 4.465366 5 7 0 1.116077 11.192864 5.102800 6 7 0 2.109062 10.916349 5.975068 7 7 0 2.717061 12.599374 4.589756 8 7 0 -0.490532 7.382343 6.487116 9 7 0 3.776351 4.236824 11.980253 10 6 0 3.042471 11.784815 5.626672 11 6 0 1.496652 12.193477 4.286472 12 6 0 -0.111985 10.431187 5.111908 13 6 0 -0.058885 9.192003 4.175437 14 6 0 -1.357648 8.339605 4.371711 15 6 0 -1.372993 7.116298 3.445572 16 6 0 -1.478478 7.888457 5.801683 17 6 0 -2.187734 7.264355 8.044390 18 6 0 -0.865172 7.029590 7.766056 19 6 0 2.990262 4.712772 11.267520 20 6 0 0.125746 6.442373 8.678645 21 6 0 -0.107796 6.376957 10.060438 22 6 0 0.825237 5.808721 10.912129 23 6 0 2.023492 5.297792 10.392112 24 6 0 2.272378 5.365729 9.014435 25 6 0 1.329785 5.933284 8.171180 26 6 0 0.062604 9.648277 2.725621 27 6 0 1.178995 9.293181 1.966755 28 6 0 1.291912 9.725478 0.653951 29 6 0 0.326019 10.511700 0.044674 30 6 0 -0.792379 10.873396 0.789257 31 6 0 -0.902944 10.440914 2.100962 32 1 0 3.990429 11.835241 6.145449 33 1 0 0.861013 12.590986 3.507551 34 1 0 0.903153 7.986134 5.322688 35 1 0 -2.216768 8.974635 4.137942 36 1 0 -2.737713 7.050383 8.949535 37 1 0 -1.019249 6.789859 10.480324 38 1 0 0.637360 5.765413 11.979535 39 1 0 3.199602 4.971467 8.612498 40 1 0 1.518220 5.979478 7.104460 41 1 0 1.953543 8.680822 2.411128 42 1 0 0.448611 10.830815 -0.984172 43 1 0 -1.580434 11.486032 0.365320 44 1 0 -0.936594 11.087870 4.829546 45 1 0 -0.263956 10.104528 6.142100 46 1 0 -0.490091 6.497929 3.622766 47 1 0 -2.265685 6.512034 3.626708 48 1 0 -1.376449 7.426746 2.397870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923898 0.000000 3 F 8.718340 5.423013 0.000000 4 O 4.642256 4.245402 4.793832 0.000000 5 N 5.448088 3.900302 5.611027 2.843502 0.000000 6 N 5.922271 5.201216 6.227407 3.092807 1.350308 7 N 7.635394 5.357556 5.665093 4.489394 2.191948 8 N 2.556040 5.264747 7.410368 2.761617 4.360916 9 N 9.350162 12.691948 13.153642 9.015208 10.137204 10 C 7.206848 5.868438 6.206147 4.064351 2.082268 11 C 6.607823 4.048038 5.251155 3.798930 1.346275 12 C 4.095510 3.016981 5.829725 2.422663 1.445119 13 C 4.039310 2.886424 4.881703 1.402830 2.498797 14 C 2.848214 3.006341 5.879796 2.438164 3.846413 15 C 3.711490 3.809136 5.600390 2.957853 5.055716 16 C 1.738049 4.229586 7.163294 2.933007 4.259020 17 C 1.715218 6.340877 9.529018 4.980979 5.916190 18 C 2.543684 6.352213 8.779915 4.075125 5.324578 19 C 8.190142 11.575494 12.253152 7.980414 9.138268 20 C 3.983483 7.634785 9.477892 4.751435 6.027817 21 C 4.700230 8.723313 10.833169 6.073840 7.019187 22 C 6.074680 9.948708 11.630061 6.960857 7.926026 23 C 6.765626 10.217684 11.213298 6.766257 7.971957 24 C 6.297154 9.310598 9.909568 5.609187 7.112906 25 C 4.981820 7.991787 8.971658 4.471074 6.092930 26 C 5.268382 2.375587 3.626250 2.357990 3.024324 27 C 6.426013 3.625234 2.348202 2.648085 3.667088 28 C 7.596088 4.079404 1.343610 4.033855 4.687899 29 C 7.843043 3.617821 2.351845 4.947102 5.164573 30 C 6.930090 2.344212 3.609413 4.797802 4.727676 31 C 5.609955 1.355154 4.068112 3.686173 3.694983 32 H 7.987415 6.943699 6.861464 4.791563 3.124366 33 H 6.801179 3.445972 5.035353 4.283063 2.136498 34 H 4.108869 4.780857 5.740801 0.977402 3.221305 35 H 2.845845 2.288941 6.230140 3.356136 4.118173 36 H 2.449743 7.252492 10.608802 6.045131 6.841726 37 H 4.424228 8.732190 11.361727 6.575654 7.270752 38 H 6.771833 10.809856 12.677937 7.982089 8.773589 39 H 7.122599 9.751612 9.749244 5.797324 7.440756 40 H 4.925600 7.374227 7.963229 3.622862 5.598907 41 H 6.562673 4.514011 2.590772 2.248254 3.775818 42 H 8.876596 4.505542 2.595689 5.991255 6.134152 43 H 7.371357 2.555539 4.509407 5.767351 5.459015 44 H 4.169199 2.314541 6.145383 3.360855 2.073439 45 H 3.497859 3.839762 6.773147 2.727886 2.041840 46 H 4.205589 4.650277 5.473233 2.620843 5.178097 47 H 3.458151 4.391180 6.576028 3.940435 5.960313 48 H 4.607218 3.469591 4.884748 3.359475 5.264311 6 7 8 9 10 6 N 0.000000 7 N 2.263034 0.000000 8 N 4.416931 6.411399 0.000000 9 N 9.135544 11.210432 7.633815 0.000000 10 C 1.321690 1.358158 5.710012 9.893368 0.000000 11 C 2.203964 1.321413 5.651437 11.300425 2.086312 12 C 2.431764 3.602385 3.365999 10.033118 3.471006 13 C 3.303338 4.414490 2.967330 10.008895 4.295017 14 C 4.607434 5.898850 2.478544 10.053889 5.727604 15 C 5.741380 6.935548 3.178129 10.375350 6.785910 16 C 4.697726 6.423710 1.304610 8.895076 5.970863 17 C 6.006798 8.028321 2.306409 7.760623 7.323590 18 C 5.211584 7.344642 1.378578 6.863143 6.516042 19 C 8.201886 10.337585 6.488051 1.162949 9.046308 20 C 5.591005 7.832151 2.462954 5.393698 6.809075 21 C 6.496983 8.753664 3.731744 4.832438 7.669901 22 C 7.218771 9.469127 4.877322 3.510103 8.280452 23 C 7.147432 9.352084 5.090645 2.592366 8.113520 24 C 6.330388 8.491240 4.252969 3.511757 7.298949 25 C 5.501010 7.693366 2.872176 4.834532 6.606680 26 C 4.044119 4.385216 4.425975 11.345657 4.675521 27 C 4.423378 4.491848 5.183849 11.514476 4.803725 28 C 5.513637 5.077489 6.534003 12.828985 5.659795 29 C 6.205848 5.543757 7.208654 13.918940 6.337084 30 C 5.942461 5.453345 6.689107 13.789698 6.239979 31 C 4.930204 4.894638 5.363141 12.569285 5.459212 32 H 2.100699 2.150708 6.326456 9.582625 1.081803 33 H 3.232750 2.148524 6.150971 12.250628 3.146322 34 H 3.235116 5.010932 1.913848 8.163073 4.370247 35 H 5.085085 6.138855 3.321732 10.948341 6.145976 36 H 6.876364 8.919279 3.350154 7.715853 8.177212 37 H 6.863788 9.077955 4.071399 5.636094 8.062573 38 H 8.046842 10.277986 5.835518 3.491396 9.076156 39 H 6.594463 8.637145 4.893533 3.494869 7.440535 40 H 5.098757 7.182199 2.526703 5.648836 6.181354 41 H 4.209921 4.548014 4.926786 10.707002 4.600028 42 H 7.155098 6.272348 8.282155 14.920820 7.165297 43 H 6.738412 6.128120 7.450137 14.702137 7.010160 44 H 3.258475 3.961230 4.083802 10.967283 4.117536 45 H 2.513596 4.185748 2.753301 9.210758 3.744528 46 H 5.640156 6.960498 2.997781 9.652083 6.666768 47 H 6.637108 7.925335 3.477146 10.557675 7.744585 48 H 6.092820 6.951063 4.184346 11.337946 6.996054 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.382436 1.554148 0.000000 14 C 4.796522 2.544462 1.565851 0.000000 15 C 5.892344 3.918585 2.562837 1.534421 0.000000 16 C 5.447977 2.967923 2.521736 1.504312 2.481656 17 C 7.210610 4.789261 4.818363 3.915837 4.672778 18 C 6.659688 4.379801 4.268334 3.671547 4.351090 19 C 10.340544 8.956326 8.925159 8.922468 9.273500 20 C 7.365172 5.356190 5.279530 4.934534 5.485020 21 C 8.351337 6.397245 6.523811 6.146197 6.775234 22 C 9.225792 7.475838 7.590210 7.344892 7.892493 23 C 9.225338 7.667631 7.625498 7.545195 7.943393 24 C 8.341075 6.824498 6.594776 6.601206 6.882257 25 C 7.369451 5.627520 5.339814 5.239145 5.570987 26 C 3.312219 2.517497 1.524766 2.537587 2.998363 27 C 3.727426 3.585202 2.533942 3.623214 3.665838 28 C 4.396378 4.726767 3.809214 4.771011 4.658614 29 C 4.710797 5.086766 4.353499 5.126010 5.097206 30 C 4.383240 4.398158 3.851144 4.424206 4.637769 31 C 3.688630 3.113118 2.564305 3.127068 3.616904 32 H 3.130982 4.457508 5.221552 6.630803 7.637019 33 H 1.081096 2.861016 3.584044 4.872727 5.913276 34 H 4.373525 2.655790 1.922452 2.478008 3.075877 35 H 4.916553 2.738662 2.169127 1.093617 2.155167 36 H 8.131754 5.749059 5.878322 4.952086 5.671015 37 H 8.596083 6.549984 6.814998 6.311211 7.051201 38 H 10.061888 8.336382 8.551621 8.275597 8.871016 39 H 8.589061 7.282122 6.936727 7.077936 7.225376 40 H 6.823145 5.142524 4.624582 4.616139 4.799889 41 H 4.008043 3.824185 2.724694 3.863198 3.818855 42 H 5.543909 6.134832 5.437354 6.176907 6.061230 43 H 5.034320 5.079285 4.700497 5.099099 5.350286 44 H 2.727267 1.091303 2.189188 2.817776 4.228381 45 H 3.302545 1.091374 2.177733 2.728625 4.175015 46 H 6.068519 4.222681 2.783778 2.169181 1.092380 47 H 6.846113 4.712113 3.514727 2.172459 1.093090 48 H 5.877350 4.241643 2.830521 2.174790 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.433574 0.000000 18 C 2.229923 1.371771 0.000000 19 C 7.741446 6.611413 5.700199 0.000000 20 C 3.597444 2.535769 1.469544 4.230750 0.000000 21 C 4.722329 3.029532 2.502745 3.718134 1.402916 22 C 5.979052 4.406902 3.774358 2.452497 2.424717 23 C 6.328299 5.207071 4.270793 1.429417 2.801334 24 C 5.545706 4.943518 3.764452 2.453182 2.424860 25 C 4.162157 3.763079 2.486734 3.719430 1.402284 26 C 3.864460 6.247912 5.755369 10.290502 6.761678 27 C 4.872585 7.238001 6.552431 10.524499 7.367897 28 C 6.127712 8.531334 7.905875 11.859994 8.748396 29 C 6.578812 8.992201 8.553582 12.910385 9.546988 30 C 5.874096 8.222478 7.965919 12.730108 9.095018 31 C 4.532285 6.860434 6.613006 11.488884 7.766108 32 H 6.753089 7.916355 7.021218 8.829808 7.101822 33 H 5.731495 7.632219 7.214132 11.261309 8.067606 34 H 2.431284 4.181174 3.164174 7.100138 3.774918 35 H 2.119644 4.264533 4.332808 9.803445 5.702430 36 H 3.492423 1.080531 2.215281 6.606601 2.939806 37 H 4.827783 2.743042 2.729187 4.583683 2.162825 38 H 6.866581 5.070833 4.648564 2.674166 3.408210 39 H 6.188211 5.882472 4.634083 2.675797 3.408303 40 H 3.784392 4.033419 2.687192 4.593748 2.152048 41 H 4.889015 7.133737 6.272716 9.759912 6.901685 42 H 7.643230 10.059070 9.630256 13.928187 10.617565 43 H 6.519738 8.784048 8.668470 13.624474 9.872230 44 H 3.387466 5.149742 5.009774 9.874695 6.125747 45 H 2.549886 3.922527 3.529014 8.119785 4.471835 46 H 2.767338 4.797933 4.194067 8.587311 5.093550 47 H 2.691609 4.481962 4.400398 9.446922 5.589800 48 H 3.436500 5.706816 5.407084 10.252049 6.532512 21 22 23 24 25 21 C 0.000000 22 C 1.385215 0.000000 23 C 2.411844 1.402597 0.000000 24 C 2.789611 2.427283 1.401626 0.000000 25 C 2.415115 2.789782 2.411974 1.386247 0.000000 26 C 8.033063 9.074288 9.030331 7.922910 6.712751 27 C 8.698729 9.606577 9.362850 8.141877 7.057374 28 C 10.082349 10.990404 10.722471 9.479790 8.419673 29 C 10.844345 11.851954 11.710497 10.522640 9.381340 30 C 10.326732 11.434166 11.455624 10.362465 9.132418 31 C 8.972249 10.103488 10.186211 9.145287 7.883612 32 H 7.868637 8.310152 8.039977 7.282676 6.783488 33 H 9.082569 10.041323 10.096495 9.193588 8.142123 34 H 5.104678 5.999087 5.846487 4.729725 3.536964 35 H 6.802327 8.072572 8.403191 7.546974 6.172103 36 H 2.933270 4.253012 5.274626 5.286141 4.289323 37 H 1.085145 2.133358 3.390032 3.874505 3.403503 38 H 2.147598 1.084679 2.158689 3.409523 3.874429 39 H 3.874379 3.409825 2.157951 1.084777 2.148505 40 H 3.397016 3.873980 3.395387 2.143233 1.084219 41 H 8.250384 9.043730 8.668673 7.395618 6.412194 42 H 11.921822 12.918407 12.748115 11.539733 10.420304 43 H 11.057424 12.216968 12.321492 11.274284 10.011685 44 H 7.088148 8.244470 8.557409 7.781626 6.547728 45 H 5.410411 6.511028 6.811735 6.094220 4.904738 46 H 6.450147 7.439080 7.320005 6.163052 4.931414 47 H 6.787313 7.945175 8.101982 7.136921 5.823623 48 H 7.837505 8.941925 8.944269 7.832028 6.548682 26 27 28 29 30 26 C 0.000000 27 C 1.395815 0.000000 28 C 2.410182 1.386753 0.000000 29 C 2.828846 2.430381 1.386475 0.000000 30 C 2.445694 2.787453 2.383337 1.391418 0.000000 31 C 1.396695 2.381128 2.724534 2.396598 1.385581 32 H 5.648526 5.641606 6.472221 7.238723 7.244943 33 H 3.147762 3.653858 4.066920 4.074452 3.615652 34 H 3.195934 3.612028 4.997354 5.879541 5.635877 35 H 2.764775 4.043109 5.001279 5.057982 4.104615 36 H 7.302598 8.314444 9.602642 10.033132 9.218996 37 H 8.335249 9.142197 10.512703 11.160853 10.518723 38 H 10.051959 10.629876 12.015797 12.847765 12.383778 39 H 8.146695 8.180830 9.464585 10.599966 10.581672 40 H 5.895179 6.123048 7.462761 8.473663 8.316916 41 H 2.147213 1.082763 2.148658 3.406032 3.870133 42 H 3.912795 3.406721 2.148575 1.084153 2.164930 43 H 3.412908 3.871387 3.381307 2.164879 1.084471 44 H 2.738124 3.986502 4.925235 4.982084 4.048546 45 H 3.462244 4.491536 5.717008 6.139419 5.433536 46 H 3.321902 3.652623 4.733547 5.438671 5.221577 47 H 4.008604 4.728218 5.640923 5.961982 5.407702 48 H 2.667113 3.193703 3.930086 4.237083 3.848138 31 32 33 34 35 31 C 0.000000 32 H 6.499779 0.000000 33 H 3.116543 4.162079 0.000000 34 H 4.434800 5.002383 4.949864 0.000000 35 H 2.832913 7.123374 4.790420 3.480613 0.000000 36 H 7.859073 8.719270 8.559457 5.223559 5.208220 37 H 9.140976 8.327298 9.263262 5.632754 6.814184 38 H 11.037166 9.062143 10.881772 7.022525 8.940678 39 H 9.441708 7.336426 9.465018 5.018441 8.086042 40 H 7.127513 6.428179 7.555244 2.753124 5.632169 41 H 3.369517 5.295698 4.205371 3.172237 4.523241 42 H 3.390690 8.024017 4.841885 6.933635 6.065122 43 H 2.136287 8.035320 4.129795 6.556904 4.576540 44 H 2.804434 5.154195 2.690431 3.639866 2.565721 45 H 4.105150 4.592948 3.793267 2.553659 3.017745 46 H 4.246583 7.411201 6.242123 2.654359 3.062824 47 H 4.429567 8.591831 6.836966 3.884695 2.515583 48 H 3.065545 7.891930 5.736462 3.750208 2.475872 36 37 38 39 40 36 H 0.000000 37 H 2.316098 0.000000 38 H 4.714145 2.457941 0.000000 39 H 6.299778 4.959237 4.304924 0.000000 40 H 4.760683 4.300224 4.958638 2.473320 0.000000 41 H 8.210785 8.804837 10.088922 7.332733 5.432691 42 H 11.096075 12.244126 13.919469 11.575664 9.492392 43 H 9.731549 11.166122 13.135223 11.545747 9.237955 44 H 6.043149 7.100072 9.051421 8.296339 6.107129 45 H 4.830008 5.511596 7.329115 6.666890 4.595469 46 H 5.807881 6.884137 8.464237 6.390724 4.052690 47 H 5.370765 6.971574 8.874392 7.556509 5.166848 48 H 6.702164 8.115373 9.930949 8.098781 5.711890 41 42 43 44 45 41 H 0.000000 42 H 4.291311 0.000000 43 H 4.954143 2.523383 0.000000 44 H 4.471634 5.981988 4.527955 0.000000 45 H 4.567756 7.198541 6.083819 1.772626 0.000000 46 H 3.493485 6.393664 6.056483 4.766890 4.405195 47 H 4.897261 6.876009 5.987227 4.914426 4.820803 48 H 3.558333 5.133881 4.544301 4.417051 4.735759 46 47 48 46 H 0.000000 47 H 1.775655 0.000000 48 H 1.774459 1.771294 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297081 0.0724566 0.0655771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.3938936666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000990 0.000030 0.000155 Rot= 1.000000 0.000004 -0.000017 0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1353 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3102 757. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20520598 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 -0.000028981 -0.000025534 0.000004564 2 9 -0.000020983 0.000062092 -0.000036121 3 9 0.000029193 -0.000011062 -0.000016110 4 8 0.000017151 0.000016935 0.000070691 5 7 0.000036159 0.000014400 0.000022087 6 7 0.000006627 0.000024585 0.000021284 7 7 0.000034540 0.000059440 0.000017179 8 7 -0.000110240 -0.000135197 0.000069742 9 7 0.000005214 -0.000051535 0.000027911 10 6 0.000001468 -0.000022356 -0.000031387 11 6 0.000008935 0.000035264 -0.000034859 12 6 -0.000024388 0.000049857 0.000045578 13 6 0.000034872 0.000002187 -0.000083830 14 6 -0.000079119 -0.000069500 0.000068729 15 6 -0.000027743 -0.000018541 -0.000006443 16 6 -0.000041028 -0.000009600 0.000029409 17 6 -0.000019373 0.000043838 0.000014707 18 6 -0.000015794 -0.000017310 -0.000056976 19 6 0.000003597 0.000087150 -0.000048047 20 6 -0.000014542 -0.000000385 -0.000009052 21 6 -0.000012192 0.000006803 0.000027965 22 6 -0.000016859 -0.000003052 0.000029573 23 6 -0.000007353 -0.000034029 0.000006319 24 6 0.000023670 -0.000016157 -0.000013778 25 6 0.000028013 -0.000008831 -0.000017426 26 6 -0.000030587 0.000069251 -0.000036755 27 6 -0.000004212 0.000007862 0.000001786 28 6 -0.000005851 0.000006704 0.000001905 29 6 -0.000022828 0.000007314 0.000016001 30 6 -0.000008741 0.000014526 0.000000099 31 6 0.000030815 -0.000082211 -0.000041506 32 1 -0.000004244 -0.000002029 -0.000000779 33 1 0.000014027 0.000016470 0.000017762 34 1 0.000226179 0.000025826 -0.000045182 35 1 0.000007764 -0.000063688 0.000027648 36 1 -0.000006388 0.000007997 -0.000000760 37 1 0.000006688 -0.000011482 0.000004896 38 1 -0.000008671 -0.000000212 -0.000002297 39 1 -0.000001596 -0.000001076 -0.000008140 40 1 -0.000002285 -0.000002376 0.000015275 41 1 -0.000002414 -0.000001575 -0.000010914 42 1 0.000003244 0.000002035 -0.000004927 43 1 0.000004576 0.000000748 0.000000426 44 1 0.000012021 0.000004152 0.000005872 45 1 0.000002080 0.000034633 -0.000037032 46 1 -0.000019036 -0.000017673 -0.000018924 47 1 0.000001557 0.000011524 0.000002658 48 1 -0.000002941 -0.000006186 0.000011179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226179 RMS 0.000037481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475590 RMS 0.000075959 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= -9.06D-07 DEPred=-1.07D-06 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-03 DXNew= 1.1238D-01 1.3708D-02 Trust test= 8.43D-01 RLast= 4.57D-03 DXMaxT set to 6.68D-02 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00310 0.00488 0.00732 0.00907 Eigenvalues --- 0.01029 0.01166 0.01249 0.01550 0.01605 Eigenvalues --- 0.01700 0.01791 0.01925 0.02057 0.02068 Eigenvalues --- 0.02104 0.02132 0.02138 0.02162 0.02173 Eigenvalues --- 0.02175 0.02185 0.02203 0.02204 0.02210 Eigenvalues --- 0.02227 0.02232 0.02241 0.02248 0.02256 Eigenvalues --- 0.02261 0.02361 0.02383 0.02474 0.02500 Eigenvalues --- 0.02991 0.04137 0.04454 0.04930 0.05153 Eigenvalues --- 0.05367 0.05555 0.05598 0.05769 0.05914 Eigenvalues --- 0.06883 0.07504 0.08334 0.09580 0.12714 Eigenvalues --- 0.15239 0.15665 0.15869 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16014 0.16040 0.16206 0.16746 Eigenvalues --- 0.18665 0.19038 0.20477 0.21899 0.22024 Eigenvalues --- 0.22257 0.22801 0.22875 0.23425 0.23598 Eigenvalues --- 0.23755 0.23905 0.24569 0.24911 0.24987 Eigenvalues --- 0.25000 0.25004 0.25099 0.25333 0.25768 Eigenvalues --- 0.25856 0.27304 0.28929 0.29107 0.29765 Eigenvalues --- 0.30216 0.31576 0.33284 0.34307 0.34429 Eigenvalues --- 0.34506 0.34568 0.34592 0.34785 0.35324 Eigenvalues --- 0.35401 0.35414 0.35448 0.35485 0.35491 Eigenvalues --- 0.35648 0.35766 0.35821 0.35883 0.35986 Eigenvalues --- 0.37845 0.38726 0.40978 0.41621 0.42342 Eigenvalues --- 0.42825 0.43096 0.44961 0.45394 0.46024 Eigenvalues --- 0.46613 0.46650 0.46870 0.46926 0.47466 Eigenvalues --- 0.47631 0.47990 0.48167 0.49922 0.52066 Eigenvalues --- 0.52295 0.53408 0.54119 0.56104 0.59182 Eigenvalues --- 0.62994 0.63812 1.25972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.01245151D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74974 0.04776 0.08169 0.14312 -0.02873 RFO-DIIS coefs: 3.00000 -0.96303 -0.68979 -0.47627 -0.86448 Iteration 1 RMS(Cart)= 0.00058014 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28444 0.00004 0.00013 -0.00018 -0.00005 3.28439 R2 3.24129 -0.00004 0.00001 -0.00005 -0.00004 3.24125 R3 2.56087 0.00002 0.00002 -0.00001 0.00001 2.56088 R4 2.53906 0.00004 -0.00004 0.00000 -0.00003 2.53902 R5 2.65096 0.00018 0.00002 0.00004 0.00006 2.65102 R6 1.84702 -0.00009 -0.00014 0.00020 0.00006 1.84708 R7 2.55171 0.00001 0.00003 -0.00008 -0.00005 2.55166 R8 2.54409 0.00009 0.00003 0.00003 0.00006 2.54415 R9 2.73088 0.00015 -0.00002 0.00008 0.00006 2.73094 R10 2.49763 0.00001 -0.00001 0.00002 0.00000 2.49764 R11 2.56655 -0.00000 -0.00001 0.00004 0.00003 2.56658 R12 2.49711 0.00003 -0.00003 0.00001 -0.00002 2.49709 R13 2.46536 0.00001 -0.00009 0.00015 0.00006 2.46542 R14 2.60514 0.00000 -0.00002 -0.00001 -0.00003 2.60511 R15 2.19765 0.00004 -0.00001 0.00003 0.00002 2.19768 R16 2.04431 -0.00000 -0.00000 -0.00001 -0.00001 2.04430 R17 2.04298 -0.00001 0.00001 -0.00003 -0.00002 2.04295 R18 2.93691 0.00018 0.00000 0.00016 0.00016 2.93708 R19 2.06226 -0.00001 0.00002 -0.00006 -0.00005 2.06221 R20 2.06240 -0.00005 0.00002 -0.00005 -0.00003 2.06237 R21 2.95903 0.00048 -0.00004 0.00031 0.00027 2.95930 R22 2.88139 0.00014 0.00003 0.00015 0.00018 2.88157 R23 2.89964 0.00003 0.00000 0.00001 0.00001 2.89965 R24 2.84274 0.00014 -0.00009 0.00007 -0.00002 2.84272 R25 2.06664 -0.00005 0.00003 -0.00010 -0.00007 2.06657 R26 2.06430 -0.00001 -0.00001 0.00001 0.00000 2.06430 R27 2.06564 -0.00001 0.00002 -0.00005 -0.00003 2.06561 R28 2.06497 -0.00001 -0.00001 0.00001 -0.00000 2.06497 R29 2.59227 0.00001 0.00002 0.00001 0.00003 2.59230 R30 2.04191 0.00000 -0.00001 0.00001 0.00000 2.04191 R31 2.77704 0.00003 -0.00000 0.00002 0.00002 2.77705 R32 2.70121 -0.00002 0.00003 -0.00010 -0.00007 2.70114 R33 2.65113 0.00004 -0.00004 0.00010 0.00007 2.65119 R34 2.64993 0.00003 -0.00004 0.00012 0.00007 2.65000 R35 2.61768 0.00001 0.00002 -0.00004 -0.00002 2.61766 R36 2.05063 -0.00001 0.00001 -0.00003 -0.00002 2.05061 R37 2.65052 0.00003 -0.00004 0.00012 0.00007 2.65060 R38 2.04975 -0.00000 -0.00000 0.00000 0.00000 2.04975 R39 2.64869 0.00001 -0.00002 0.00006 0.00004 2.64872 R40 2.61963 -0.00000 0.00001 -0.00003 -0.00002 2.61961 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 2.63771 0.00002 0.00001 0.00001 0.00002 2.63773 R44 2.63937 0.00005 -0.00001 0.00004 0.00003 2.63940 R45 2.62058 0.00001 -0.00001 0.00003 0.00002 2.62061 R46 2.04613 -0.00001 -0.00001 0.00001 0.00001 2.04613 R47 2.62006 -0.00001 -0.00000 0.00002 0.00002 2.62008 R48 2.62940 -0.00002 -0.00000 -0.00002 -0.00003 2.62937 R49 2.04875 0.00001 -0.00000 0.00002 0.00002 2.04877 R50 2.61837 0.00000 0.00001 -0.00001 -0.00000 2.61837 R51 2.04935 -0.00000 0.00000 -0.00001 -0.00001 2.04935 A1 1.56400 0.00004 -0.00008 0.00006 -0.00002 1.56398 A2 1.85639 0.00036 0.00038 -0.00001 0.00037 1.85676 A3 1.91348 -0.00004 -0.00003 0.00004 0.00001 1.91348 A4 2.10938 -0.00000 -0.00014 0.00016 0.00001 2.10939 A5 2.25983 0.00005 0.00017 -0.00017 -0.00000 2.25983 A6 1.78698 0.00002 0.00001 -0.00002 -0.00001 1.78697 A7 1.78471 -0.00002 0.00001 -0.00004 -0.00003 1.78468 A8 1.96156 0.00002 -0.00005 -0.00005 -0.00009 1.96147 A9 2.01101 0.00002 0.00000 0.00003 0.00003 2.01104 A10 2.12124 -0.00001 0.00002 -0.00005 -0.00004 2.12121 A11 2.15091 -0.00001 -0.00002 0.00002 0.00000 2.15091 A12 1.92860 0.00002 0.00002 -0.00000 0.00001 1.92860 A13 2.14594 0.00001 0.00004 -0.00010 -0.00008 2.14586 A14 2.20861 -0.00002 -0.00002 0.00010 0.00007 2.20867 A15 1.96863 0.00012 0.00001 0.00006 0.00007 1.96870 A16 1.90005 -0.00005 0.00006 0.00001 0.00007 1.90012 A17 1.85671 -0.00004 -0.00012 0.00019 0.00007 1.85679 A18 1.92805 -0.00001 0.00001 -0.00005 -0.00005 1.92801 A19 1.91228 -0.00003 -0.00000 -0.00003 -0.00003 1.91225 A20 1.89560 0.00001 0.00004 -0.00018 -0.00014 1.89546 A21 1.91855 -0.00008 -0.00003 -0.00000 -0.00005 1.91851 A22 1.92526 0.00020 -0.00003 0.00006 0.00002 1.92528 A23 1.87154 -0.00007 0.00002 0.00008 0.00010 1.87164 A24 1.90729 0.00005 -0.00003 0.00007 0.00004 1.90733 A25 1.91460 0.00003 0.00008 -0.00021 -0.00013 1.91447 A26 1.92641 -0.00013 0.00001 -0.00000 0.00001 1.92642 A27 1.94618 -0.00006 0.00009 -0.00010 -0.00002 1.94616 A28 1.92733 0.00046 -0.00000 -0.00005 -0.00006 1.92727 A29 1.88461 -0.00014 -0.00003 0.00016 0.00013 1.88474 A30 1.91118 -0.00024 -0.00006 0.00021 0.00013 1.91131 A31 1.90293 0.00008 0.00005 -0.00007 -0.00003 1.90290 A32 1.89045 -0.00010 -0.00000 -0.00016 -0.00016 1.89029 A33 1.92337 0.00005 0.00002 0.00005 0.00007 1.92343 A34 1.92716 -0.00002 -0.00000 -0.00002 -0.00002 1.92714 A35 1.93075 -0.00000 0.00000 -0.00005 -0.00005 1.93070 A36 1.89679 -0.00001 -0.00001 0.00002 0.00002 1.89681 A37 1.89537 -0.00002 0.00000 0.00003 0.00001 1.89538 A38 1.88952 0.00000 0.00001 -0.00003 -0.00002 1.88949 A39 1.98148 -0.00005 0.00009 -0.00000 0.00007 1.98155 A40 2.14233 -0.00021 -0.00018 0.00031 0.00009 2.14242 A41 2.15910 0.00026 0.00019 -0.00031 -0.00016 2.15894 A42 1.92827 -0.00002 0.00004 -0.00003 0.00000 1.92827 A43 2.10639 0.00000 0.00003 -0.00009 -0.00006 2.10633 A44 2.24825 0.00002 -0.00007 0.00012 0.00005 2.24830 A45 1.98937 0.00001 0.00003 0.00002 0.00004 1.98941 A46 2.08877 -0.00001 -0.00002 -0.00001 -0.00003 2.08874 A47 2.20495 -0.00001 -0.00000 -0.00001 -0.00001 2.20494 A48 2.11535 0.00002 0.00005 -0.00007 -0.00002 2.11532 A49 2.09360 -0.00002 -0.00002 0.00002 -0.00001 2.09359 A50 2.07424 -0.00000 -0.00003 0.00006 0.00003 2.07427 A51 2.10899 -0.00000 0.00002 -0.00003 -0.00002 2.10897 A52 2.09809 0.00001 -0.00004 0.00008 0.00004 2.09813 A53 2.07594 -0.00001 0.00003 -0.00005 -0.00002 2.07592 A54 2.09083 -0.00001 0.00003 -0.00007 -0.00004 2.09079 A55 2.09990 -0.00000 0.00003 -0.00006 -0.00003 2.09988 A56 2.09241 0.00001 -0.00006 0.00012 0.00007 2.09247 A57 2.09420 -0.00000 0.00003 -0.00007 -0.00004 2.09416 A58 2.09636 -0.00002 0.00003 -0.00007 -0.00004 2.09632 A59 2.09262 0.00002 -0.00006 0.00014 0.00008 2.09270 A60 2.09095 -0.00001 0.00004 -0.00009 -0.00006 2.09089 A61 2.09250 0.00001 -0.00006 0.00013 0.00007 2.09257 A62 2.09973 -0.00000 0.00002 -0.00003 -0.00001 2.09972 A63 2.10870 0.00001 0.00000 -0.00000 0.00000 2.10870 A64 2.08266 -0.00000 -0.00007 0.00011 0.00004 2.08270 A65 2.09180 -0.00001 0.00007 -0.00011 -0.00004 2.09176 A66 2.09965 -0.00009 0.00001 -0.00002 -0.00003 2.09962 A67 2.14123 0.00015 0.00003 0.00008 0.00010 2.14133 A68 2.04220 -0.00006 -0.00000 -0.00006 -0.00007 2.04214 A69 2.09497 0.00004 0.00002 0.00003 0.00005 2.09502 A70 2.08621 -0.00001 0.00002 -0.00006 -0.00005 2.08616 A71 2.10200 -0.00003 -0.00002 0.00003 -0.00000 2.10200 A72 2.07052 -0.00000 0.00001 0.00001 0.00003 2.07055 A73 2.07611 0.00001 -0.00000 0.00003 0.00002 2.07613 A74 2.13656 -0.00001 -0.00001 -0.00004 -0.00005 2.13651 A75 2.06259 -0.00000 -0.00000 0.00005 0.00004 2.06263 A76 2.10037 -0.00000 -0.00002 -0.00002 -0.00004 2.10033 A77 2.12023 0.00000 0.00003 -0.00003 -0.00000 2.12022 A78 2.08242 0.00001 0.00002 -0.00005 -0.00003 2.08239 A79 2.11969 -0.00001 0.00002 -0.00004 -0.00002 2.11968 A80 2.08107 -0.00000 -0.00003 0.00008 0.00005 2.08112 A81 2.08329 0.00008 0.00005 -0.00003 0.00001 2.08330 A82 2.05227 -0.00009 -0.00003 -0.00003 -0.00007 2.05220 A83 2.14762 0.00002 -0.00001 0.00006 0.00005 2.14768 A84 3.14101 -0.00002 -0.00008 -0.00031 -0.00039 3.14062 A85 3.14173 0.00007 0.00037 0.00159 0.00197 3.14369 D1 0.00047 0.00003 0.00006 -0.00004 0.00002 0.00049 D2 3.11750 -0.00004 0.00006 0.00002 0.00006 3.11756 D3 0.00735 -0.00003 -0.00016 0.00001 -0.00015 0.00719 D4 -3.11112 -0.00000 -0.00002 0.00008 0.00007 -3.11105 D5 1.26093 0.00001 -0.00116 0.00097 -0.00019 1.26074 D6 -0.84346 -0.00012 -0.00107 0.00084 -0.00022 -0.84369 D7 -2.94188 -0.00004 -0.00107 0.00076 -0.00031 -2.94219 D8 0.00247 -0.00001 0.00005 -0.00017 -0.00013 0.00234 D9 3.11317 0.00000 -0.00034 0.00065 0.00034 3.11351 D10 -0.00346 -0.00000 -0.00006 0.00013 0.00007 -0.00339 D11 -3.13542 0.00002 0.00003 0.00007 0.00010 -3.13532 D12 -3.11069 -0.00001 0.00031 -0.00079 -0.00046 -3.11115 D13 0.04053 0.00000 0.00041 -0.00085 -0.00043 0.04010 D14 -1.57348 0.00001 -0.00047 0.00110 0.00064 -1.57284 D15 2.56317 -0.00001 -0.00052 0.00113 0.00060 2.56377 D16 0.52342 0.00002 -0.00054 0.00123 0.00069 0.52411 D17 1.53041 0.00003 -0.00090 0.00212 0.00121 1.53163 D18 -0.61612 0.00000 -0.00096 0.00214 0.00118 -0.61494 D19 -2.65587 0.00004 -0.00098 0.00224 0.00126 -2.65461 D20 -0.00078 0.00002 -0.00001 0.00017 0.00016 -0.00062 D21 3.13351 0.00000 -0.00002 0.00008 0.00006 3.13357 D22 -0.00119 -0.00002 -0.00003 -0.00009 -0.00013 -0.00132 D23 -3.13535 -0.00000 -0.00001 -0.00001 -0.00002 -3.13537 D24 0.00273 0.00001 0.00006 -0.00003 0.00003 0.00276 D25 3.13427 -0.00001 -0.00003 0.00003 -0.00000 3.13427 D26 -0.00821 -0.00001 0.00005 0.00007 0.00012 -0.00808 D27 -3.12496 0.00006 0.00011 -0.00001 0.00007 -3.12489 D28 0.01421 -0.00001 -0.00018 -0.00006 -0.00025 0.01396 D29 -3.14153 -0.00002 -0.00016 0.00004 -0.00012 3.14154 D30 0.91326 -0.00010 -0.00025 0.00021 -0.00004 0.91322 D31 3.02847 0.00012 -0.00035 0.00033 -0.00002 3.02845 D32 -1.14056 0.00001 -0.00031 0.00024 -0.00006 -1.14062 D33 3.04410 -0.00010 -0.00016 0.00022 0.00006 3.04416 D34 -1.12387 0.00012 -0.00026 0.00034 0.00008 -1.12379 D35 0.99028 0.00001 -0.00022 0.00026 0.00004 0.99032 D36 -1.15141 -0.00011 -0.00011 -0.00005 -0.00016 -1.15156 D37 0.96380 0.00011 -0.00021 0.00007 -0.00014 0.96367 D38 3.07796 -0.00000 -0.00017 -0.00001 -0.00018 3.07778 D39 -1.05282 0.00002 -0.00002 0.00005 0.00003 -1.05279 D40 1.07621 -0.00001 -0.00008 0.00022 0.00014 1.07635 D41 3.14018 0.00005 -0.00010 0.00009 -0.00001 3.14017 D42 3.11923 -0.00003 0.00009 -0.00003 0.00005 3.11928 D43 -1.03492 -0.00006 0.00002 0.00014 0.00016 -1.03477 D44 1.02904 -0.00000 0.00000 0.00001 0.00001 1.02905 D45 1.01227 -0.00002 0.00000 0.00018 0.00017 1.01244 D46 3.14130 -0.00005 -0.00007 0.00035 0.00028 3.14158 D47 -1.07792 0.00001 -0.00008 0.00022 0.00013 -1.07779 D48 -0.01493 0.00009 -0.00060 0.00081 0.00022 -0.01471 D49 -3.14110 0.00008 -0.00060 0.00074 0.00014 -3.14096 D50 2.06799 -0.00003 -0.00059 0.00074 0.00016 2.06814 D51 -1.05818 -0.00004 -0.00059 0.00066 0.00007 -1.05811 D52 -2.11261 -0.00003 -0.00056 0.00069 0.00013 -2.11248 D53 1.04440 -0.00004 -0.00057 0.00062 0.00005 1.04445 D54 1.00444 0.00019 -0.00006 0.00007 0.00001 1.00445 D55 3.10009 0.00019 -0.00005 0.00011 0.00006 3.10016 D56 -1.09175 0.00017 -0.00005 0.00004 -0.00001 -1.09176 D57 -1.13389 -0.00019 -0.00005 0.00006 0.00002 -1.13388 D58 0.96176 -0.00019 -0.00003 0.00010 0.00007 0.96183 D59 3.05310 -0.00020 -0.00004 0.00002 -0.00001 3.05309 D60 3.08376 0.00002 -0.00002 0.00017 0.00015 3.08391 D61 -1.10377 0.00002 -0.00001 0.00021 0.00020 -1.10357 D62 0.98758 0.00001 -0.00001 0.00013 0.00012 0.98770 D63 2.37158 -0.00004 -0.00001 -0.00053 -0.00054 2.37104 D64 -0.79708 -0.00011 -0.00003 -0.00045 -0.00048 -0.79757 D65 -1.76208 0.00003 0.00002 -0.00054 -0.00052 -1.76260 D66 1.35244 -0.00005 -0.00000 -0.00046 -0.00046 1.35198 D67 0.31119 -0.00007 0.00003 -0.00060 -0.00057 0.31062 D68 -2.85747 -0.00015 0.00001 -0.00052 -0.00051 -2.85799 D69 -0.01357 0.00003 0.00023 0.00002 0.00025 -0.01331 D70 -3.13991 0.00004 0.00021 -0.00009 0.00012 -3.13979 D71 3.10250 0.00000 0.00006 -0.00006 0.00001 3.10251 D72 -0.02384 0.00001 0.00004 -0.00017 -0.00012 -0.02397 D73 2.86267 0.00001 -0.00023 0.00047 0.00024 2.86291 D74 -0.28030 0.00000 -0.00028 0.00054 0.00025 -0.28005 D75 -0.29496 0.00001 -0.00021 0.00059 0.00038 -0.29458 D76 2.84525 -0.00000 -0.00026 0.00065 0.00040 2.84565 D77 3.12930 -0.00001 -0.00008 0.00009 0.00001 3.12931 D78 -0.03206 -0.00000 -0.00011 0.00020 0.00009 -0.03197 D79 -0.01092 0.00000 -0.00003 0.00003 -0.00000 -0.01093 D80 3.11090 0.00001 -0.00006 0.00014 0.00007 3.11097 D81 -3.13246 0.00001 0.00008 -0.00011 -0.00003 -3.13249 D82 0.00095 0.00000 0.00012 -0.00018 -0.00006 0.00089 D83 0.00778 -0.00000 0.00004 -0.00005 -0.00001 0.00777 D84 3.14119 -0.00000 0.00007 -0.00012 -0.00004 3.14115 D85 0.00640 0.00000 0.00001 0.00004 0.00005 0.00645 D86 3.13820 0.00000 -0.00001 0.00005 0.00004 3.13823 D87 -3.11567 -0.00000 0.00004 -0.00007 -0.00003 -3.11570 D88 0.01613 -0.00000 0.00001 -0.00006 -0.00004 0.01609 D89 3.13957 -0.00000 -0.00001 -0.00009 -0.00009 3.13948 D90 0.00139 -0.00000 0.00001 -0.00009 -0.00008 0.00131 D91 0.00773 -0.00000 0.00002 -0.00010 -0.00008 0.00765 D92 -3.13045 -0.00000 0.00004 -0.00010 -0.00006 -3.13052 D93 3.14053 0.00000 0.00001 0.00007 0.00008 3.14061 D94 0.00231 0.00000 -0.00002 0.00008 0.00006 0.00237 D95 -0.00448 0.00000 -0.00001 0.00007 0.00006 -0.00442 D96 3.14049 0.00000 -0.00003 0.00008 0.00004 3.14053 D97 -0.00017 -0.00000 -0.00002 -0.00000 -0.00002 -0.00019 D98 -3.13354 0.00000 -0.00004 0.00006 0.00002 -3.13353 D99 3.13803 -0.00000 0.00000 -0.00001 0.00000 3.13803 D100 0.00466 0.00000 -0.00002 0.00006 0.00004 0.00469 D101 -3.12721 -0.00001 0.00001 -0.00002 -0.00002 -3.12723 D102 0.01283 -0.00000 -0.00009 0.00016 0.00008 0.01291 D103 -0.00019 0.00000 0.00002 0.00005 0.00006 -0.00012 D104 3.13986 0.00001 -0.00008 0.00023 0.00016 3.14002 D105 -0.01273 0.00002 -0.00010 0.00028 0.00018 -0.01255 D106 3.12738 -0.00000 0.00002 -0.00003 -0.00003 3.12735 D107 -3.13938 0.00002 -0.00012 0.00021 0.00010 -3.13928 D108 0.00073 -0.00001 -0.00001 -0.00011 -0.00011 0.00062 D109 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D110 -0.00035 0.00000 -0.00002 0.00002 -0.00000 -0.00036 D111 0.00126 -0.00000 0.00008 -0.00017 -0.00009 0.00117 D112 -3.14039 -0.00000 0.00006 -0.00016 -0.00010 -3.14049 D113 -3.14128 -0.00000 -0.00000 -0.00003 -0.00003 -3.14131 D114 0.00000 -0.00000 -0.00003 -0.00000 -0.00003 -0.00002 D115 0.00037 -0.00000 0.00002 -0.00004 -0.00002 0.00036 D116 -3.14153 -0.00000 -0.00001 -0.00001 -0.00001 -3.14155 D117 0.00015 -0.00000 -0.00001 -0.00002 -0.00003 0.00013 D118 -3.14057 -0.00000 0.00001 -0.00004 -0.00003 -3.14061 D119 -3.14112 -0.00000 0.00001 -0.00004 -0.00003 -3.14115 D120 0.00134 -0.00000 0.00003 -0.00007 -0.00003 0.00130 D121 3.13942 -0.00001 0.00011 -0.00022 -0.00011 3.13930 D122 -0.00072 0.00001 0.00000 0.00009 0.00009 -0.00063 D123 -0.00303 -0.00001 0.00009 -0.00019 -0.00011 -0.00313 D124 3.14002 0.00001 -0.00002 0.00012 0.00010 3.14012 Item Value Threshold Converged? Maximum Force 0.000476 0.000002 NO RMS Force 0.000076 0.000001 NO Maximum Displacement 0.003870 0.000006 NO RMS Displacement 0.000580 0.000004 NO Predicted change in Energy=-6.356435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972326 7.960154 6.687193 2 9 0 -2.005052 10.815825 2.794270 3 9 0 2.378501 9.367077 -0.050822 4 8 0 1.077554 8.422066 4.465487 5 7 0 1.116003 11.193117 5.102626 6 7 0 2.109238 10.916370 5.974496 7 7 0 2.716314 12.600690 4.590290 8 7 0 -0.490451 7.382298 6.487163 9 7 0 3.775194 4.234777 11.980158 10 6 0 3.042268 11.785398 5.626480 11 6 0 1.496009 12.194542 4.286974 12 6 0 -0.111991 10.431276 5.111733 13 6 0 -0.058767 9.191892 4.175390 14 6 0 -1.357563 8.339294 4.371734 15 6 0 -1.372672 7.115836 3.445782 16 6 0 -1.478434 7.888544 5.801819 17 6 0 -2.187453 7.265291 8.044777 18 6 0 -0.865045 7.029872 7.766192 19 6 0 2.990175 4.712377 11.267330 20 6 0 0.125816 6.442420 8.678706 21 6 0 -0.107683 6.377033 10.060544 22 6 0 0.825279 5.808597 10.912160 23 6 0 2.023442 5.297490 10.392002 24 6 0 2.272296 5.365348 9.014295 25 6 0 1.329751 5.933095 8.171129 26 6 0 0.062660 9.648182 2.725474 27 6 0 1.179022 9.293022 1.966573 28 6 0 1.291964 9.725240 0.653732 29 6 0 0.326063 10.511473 0.044455 30 6 0 -0.792318 10.873236 0.789002 31 6 0 -0.902888 10.440770 2.100711 32 1 0 3.990322 11.835752 6.145080 33 1 0 0.859975 12.592369 3.508554 34 1 0 0.903806 7.986285 5.322973 35 1 0 -2.216805 8.974064 4.137879 36 1 0 -2.737390 7.051696 8.950039 37 1 0 -1.019046 6.790033 10.480506 38 1 0 0.637419 5.765288 11.979569 39 1 0 3.199413 4.970919 8.612263 40 1 0 1.518132 5.979222 7.104403 41 1 0 1.953501 8.680578 2.410956 42 1 0 0.448672 10.830539 -0.984413 43 1 0 -1.580322 11.485903 0.365023 44 1 0 -0.936692 11.087761 4.829281 45 1 0 -0.264092 10.104732 6.141926 46 1 0 -0.489730 6.497555 3.623101 47 1 0 -2.265324 6.511542 3.626913 48 1 0 -1.376101 7.426173 2.398049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923954 0.000000 3 F 8.718465 5.423003 0.000000 4 O 4.642291 4.245645 4.794012 0.000000 5 N 5.447691 3.900236 5.611269 2.843615 0.000000 6 N 5.921946 5.201089 6.227139 3.092416 1.350282 7 N 7.634932 5.357492 5.666595 4.490213 2.191972 8 N 2.556097 5.265034 7.410499 2.761691 4.361190 9 N 9.350024 12.692596 13.154305 9.015595 10.138553 10 C 7.206452 5.868298 6.206498 4.064481 2.082238 11 C 6.607353 4.048019 5.252601 3.799809 1.346308 12 C 4.095123 3.016984 5.829841 2.422721 1.445149 13 C 4.039202 2.886637 4.881786 1.402859 2.498951 14 C 2.848255 3.006799 5.879925 2.438326 3.846692 15 C 3.711941 3.809763 5.600503 2.957979 5.055972 16 C 1.738025 4.229852 7.163478 2.933173 4.259129 17 C 1.715196 6.340929 9.529122 4.980935 5.915817 18 C 2.543678 6.352406 8.780024 4.075113 5.324635 19 C 8.190063 11.575713 12.253202 7.980288 9.138714 20 C 3.983482 7.635041 9.478021 4.751423 6.028096 21 C 4.700207 8.723624 10.833337 6.073847 7.019475 22 C 6.074649 9.949032 11.630230 6.960852 7.926429 23 C 6.765582 10.217941 11.213393 6.766185 7.972413 24 C 6.297181 9.310860 9.909665 5.609153 7.113442 25 C 4.981857 7.992032 8.971766 4.471058 6.093376 26 C 5.268377 2.375617 3.626287 2.358180 3.024435 27 C 6.426078 3.625236 2.348216 2.648288 3.667309 28 C 7.596206 4.079411 1.343592 4.034068 4.688099 29 C 7.843122 3.617763 2.351855 4.947310 5.164662 30 C 6.930161 2.344167 3.609420 4.798041 4.727723 31 C 5.609977 1.355159 4.068098 3.686391 3.695055 32 H 7.987027 6.943536 6.861598 4.791503 3.124324 33 H 6.800566 3.445967 5.037617 4.284214 2.136475 34 H 4.109279 4.781432 5.740992 0.977434 3.221390 35 H 2.845668 2.289586 6.230290 3.356312 4.118561 36 H 2.449686 7.252480 10.608903 6.045074 6.841242 37 H 4.424218 8.732550 11.361925 6.575691 7.270982 38 H 6.771776 10.810194 12.678114 7.982081 8.773980 39 H 7.122625 9.751842 9.749315 5.797280 7.441364 40 H 4.925685 7.374469 7.963356 3.622910 5.599421 41 H 6.562696 4.514017 2.590803 2.248379 3.776154 42 H 8.876704 4.505488 2.595679 5.991464 6.134234 43 H 7.371459 2.555512 4.509394 5.767600 5.459009 44 H 4.168641 2.314436 6.145459 3.360873 2.073494 45 H 3.497293 3.839713 6.773298 2.727972 2.041909 46 H 4.206083 4.650873 5.473447 2.621018 5.178385 47 H 3.458850 4.391798 6.576088 3.940576 5.960557 48 H 4.607583 3.470203 4.884784 3.359542 5.264521 6 7 8 9 10 6 N 0.000000 7 N 2.263073 0.000000 8 N 4.417112 6.411949 0.000000 9 N 9.137127 11.212488 7.633846 0.000000 10 C 1.321692 1.358174 5.710356 9.895367 0.000000 11 C 2.203974 1.321401 5.651951 11.302108 2.086287 12 C 2.431776 3.602439 3.366201 10.034046 3.471018 13 C 3.303158 4.415102 2.967369 10.009329 4.295155 14 C 4.607480 5.899469 2.478460 10.053874 5.727873 15 C 5.741267 6.936377 3.177942 10.374806 6.786159 16 C 4.697759 6.424020 1.304643 8.895083 5.971010 17 C 6.006496 8.027882 2.306440 7.760438 7.323217 18 C 5.211660 7.344827 1.378564 6.863081 6.516171 19 C 8.202419 10.338440 6.487930 1.162962 9.047073 20 C 5.591328 7.832631 2.462928 5.393629 6.809493 21 C 6.497393 8.754001 3.731771 4.832279 7.670302 22 C 7.219309 9.469666 4.877323 3.509918 8.281039 23 C 7.147974 9.352896 5.090565 2.592341 8.114256 24 C 6.330941 8.492299 4.252911 3.511871 7.299808 25 C 5.501439 7.694270 2.872118 4.834582 6.607375 26 C 4.043875 4.385969 4.426113 11.346235 4.675638 27 C 4.423121 4.493086 5.183989 11.515114 4.804013 28 C 5.513370 5.078728 6.534164 12.829636 5.660038 29 C 6.205565 5.544614 7.208809 13.919570 6.337165 30 C 5.942242 5.453842 6.689306 13.790334 6.239975 31 C 4.930040 4.895087 5.363331 12.569895 5.459242 32 H 2.100676 2.150721 6.326737 9.584844 1.081798 33 H 3.232724 2.148539 6.151472 12.252181 3.146303 34 H 3.234648 5.011461 1.914182 8.163136 4.370171 35 H 5.085308 6.139442 3.321620 10.948345 6.146331 36 H 6.875999 8.918611 3.350192 7.715595 8.176700 37 H 6.864178 9.078066 4.071483 5.635870 8.062847 38 H 8.047410 10.278422 5.835523 3.491145 9.076715 39 H 6.595050 8.638464 4.893454 3.495161 7.441553 40 H 5.099169 7.183330 2.526661 5.648930 6.182145 41 H 4.209731 4.549578 4.926855 10.707630 4.600534 42 H 7.154806 6.273193 8.282317 14.921459 7.165361 43 H 6.738205 6.128354 7.450369 14.702781 7.010062 44 H 3.258616 3.961126 4.083891 10.968150 4.117566 45 H 2.513859 4.185714 2.753557 9.211795 3.744642 46 H 5.640002 6.961496 2.997603 9.651433 6.667070 47 H 6.637051 7.926067 3.476985 10.556904 7.744828 48 H 6.092621 6.951935 4.184155 11.337445 6.996255 11 12 13 14 15 11 C 0.000000 12 C 2.524877 0.000000 13 C 3.383148 1.554234 0.000000 14 C 4.797186 2.544688 1.565996 0.000000 15 C 5.893233 3.918782 2.562944 1.534426 0.000000 16 C 5.448274 2.967974 2.521793 1.504303 2.481768 17 C 7.210166 4.788919 4.818220 3.915794 4.673003 18 C 6.659831 4.379816 4.268287 3.671444 4.350978 19 C 10.341214 8.956596 8.925118 8.922253 9.272954 20 C 7.365572 5.356381 5.279538 4.934425 5.484747 21 C 8.351608 6.397471 6.523869 6.146155 6.775035 22 C 9.226227 7.476135 7.590276 7.344821 7.892190 23 C 9.225989 7.667925 7.625499 7.545024 7.942918 24 C 8.341947 6.824840 6.594793 6.601030 6.881739 25 C 7.370212 5.627802 5.339819 5.238974 5.570535 26 C 3.313114 2.517533 1.524861 2.537793 2.998633 27 C 3.728747 3.585298 2.534012 3.623349 3.665971 28 C 4.397673 4.726875 3.809332 4.771203 4.658843 29 C 4.711737 5.086809 4.353621 5.126237 5.097556 30 C 4.383846 4.398202 3.851317 4.424515 4.638248 31 C 3.689196 3.113175 2.564474 3.127375 3.617333 32 H 3.130956 4.457503 5.221571 6.630976 7.637115 33 H 1.081085 2.860984 3.584969 4.873521 5.914480 34 H 4.374177 2.656021 1.922754 2.478560 3.076342 35 H 4.917184 2.738996 2.169328 1.093581 2.155127 36 H 8.131095 5.748641 5.878157 4.952041 5.671279 37 H 8.596165 6.550200 6.815097 6.311251 7.051137 38 H 10.062232 8.336680 8.551696 8.275543 8.870737 39 H 8.590136 7.282486 6.936728 7.077716 7.224760 40 H 6.824118 5.142841 4.624605 4.615955 4.799390 41 H 4.009574 3.824317 2.724682 3.863194 3.818731 42 H 5.544812 6.134880 5.437483 6.177143 6.061596 43 H 5.034649 5.079320 4.700693 5.099461 5.350858 44 H 2.727104 1.091276 2.189212 2.817899 4.228515 45 H 3.302440 1.091358 2.177774 2.728742 4.175122 46 H 6.069559 4.222898 2.783919 2.169236 1.092383 47 H 6.846882 4.712308 3.514825 2.172433 1.093072 48 H 5.878299 4.241780 2.830560 2.174756 1.092733 16 17 18 19 20 16 C 0.000000 17 C 2.433519 0.000000 18 C 2.229871 1.371785 0.000000 19 C 7.741339 6.611358 5.700129 0.000000 20 C 3.597412 2.535783 1.469553 4.230671 0.000000 21 C 4.722326 3.029482 2.502768 3.718083 1.402951 22 C 5.979035 4.406858 3.774364 2.452471 2.424726 23 C 6.328229 5.207048 4.270759 1.429381 2.801291 24 C 5.545674 4.943592 3.764480 2.453139 2.424888 25 C 4.162128 3.763168 2.486769 3.719358 1.402322 26 C 3.864608 6.247893 5.755434 10.290570 6.761795 27 C 4.872754 7.238052 6.552528 10.524575 7.368032 28 C 6.127916 8.531426 7.905996 11.860067 8.748544 29 C 6.578997 8.992253 8.553683 12.910459 9.547125 30 C 5.874306 8.222526 7.966048 12.730232 9.095193 31 C 4.532472 6.860444 6.613118 11.489009 7.766276 32 H 6.753189 7.915987 7.021329 8.830640 7.102232 33 H 5.731770 7.631638 7.214191 11.261911 8.067921 34 H 2.431854 4.181379 3.164313 7.099774 3.774882 35 H 2.119491 4.264343 4.332643 9.803250 5.702299 36 H 3.492359 1.080534 2.215321 6.606607 2.939862 37 H 4.827823 2.742958 2.729238 4.583623 2.162874 38 H 6.866561 5.070750 4.648561 2.674204 3.408217 39 H 6.188165 5.882559 4.634106 2.675819 3.408332 40 H 3.784395 4.033564 2.687259 4.593667 2.152099 41 H 4.889115 7.133756 6.272765 9.759953 6.901773 42 H 7.643429 10.059146 9.630369 13.928258 10.617707 43 H 6.519979 8.784122 8.668629 13.624625 9.872434 44 H 3.387374 5.149281 5.009695 9.874932 6.125862 45 H 2.549861 3.922064 3.529043 8.120192 4.472115 46 H 2.767525 4.798218 4.193975 8.586667 5.093239 47 H 2.691755 4.482379 4.400350 9.446335 5.589539 48 H 3.436554 5.706988 5.406957 10.251498 6.532241 21 22 23 24 25 21 C 0.000000 22 C 1.385204 0.000000 23 C 2.411840 1.402637 0.000000 24 C 2.789703 2.427389 1.401645 0.000000 25 C 2.415199 2.789847 2.411945 1.386239 0.000000 26 C 8.033224 9.074461 9.030440 7.923032 6.712864 27 C 8.698906 9.606762 9.362968 8.142006 7.057502 28 C 10.082540 10.990597 10.722590 9.479912 8.419801 29 C 10.844527 11.852142 11.710612 10.522759 9.381458 30 C 10.326958 11.434401 11.455787 10.362632 9.132577 31 C 8.972471 10.103723 10.186375 9.145455 7.883767 32 H 7.869060 8.310785 8.040760 7.283552 6.784163 33 H 9.082695 10.041622 10.097068 9.194437 8.142864 34 H 5.104643 5.998958 5.846217 4.729475 3.536807 35 H 6.802274 8.072506 8.403032 7.546807 6.171925 36 H 2.933215 4.252979 5.274659 5.286289 4.289476 37 H 1.085136 2.133326 3.390023 3.874588 3.403588 38 H 2.147573 1.084680 2.158765 3.409637 3.874494 39 H 3.874475 3.409947 2.158014 1.084781 2.148492 40 H 3.397101 3.874038 3.395350 2.143197 1.084214 41 H 8.250514 9.043872 8.668752 7.395706 6.412278 42 H 11.922010 12.918599 12.748229 11.539848 10.420422 43 H 11.057683 12.217235 12.321684 11.274474 10.011868 44 H 7.088323 8.244728 8.557657 7.781900 6.547923 45 H 5.410709 6.511424 6.812161 6.094713 4.905156 46 H 6.449896 7.438702 7.319440 6.162439 4.930890 47 H 6.787128 7.944859 8.101473 7.136360 5.823149 48 H 7.837308 8.941628 8.943795 7.831508 6.548234 26 27 28 29 30 26 C 0.000000 27 C 1.395826 0.000000 28 C 2.410236 1.386766 0.000000 29 C 2.828872 2.430370 1.386487 0.000000 30 C 2.445745 2.787460 2.383364 1.391402 0.000000 31 C 1.396713 2.381106 2.724538 2.396562 1.385581 32 H 5.648513 5.641702 6.472272 7.238656 7.244837 33 H 3.149153 3.655843 4.069036 4.076171 3.616830 34 H 3.196315 3.612302 4.997644 5.879891 5.636331 35 H 2.765010 4.043258 5.001500 5.058253 4.104996 36 H 7.302549 8.314482 9.602720 10.033156 9.219002 37 H 8.335444 9.142401 10.512929 11.161075 10.518992 38 H 10.052139 10.630067 12.015999 12.847964 12.384025 39 H 8.146797 8.180938 9.464679 10.600057 10.581809 40 H 5.895310 6.123198 7.462905 8.473794 8.317081 41 H 2.147198 1.082766 2.148671 3.406033 3.870143 42 H 3.912829 3.406712 2.148569 1.084161 2.164920 43 H 3.412966 3.871391 3.381319 2.164852 1.084467 44 H 2.738084 3.986531 4.925300 4.982090 4.048546 45 H 3.462276 4.491661 5.717132 6.139452 5.433546 46 H 3.322246 3.652869 4.733871 5.439096 5.222094 47 H 4.008817 4.728306 5.641095 5.962276 5.408129 48 H 2.667314 3.193736 3.930257 4.237433 3.848646 31 32 33 34 35 31 C 0.000000 32 H 6.499722 0.000000 33 H 3.117544 4.162069 0.000000 34 H 4.435269 5.002083 4.950763 0.000000 35 H 2.833312 7.123660 4.791112 3.481145 0.000000 36 H 7.859040 8.718778 8.558613 5.223731 5.208012 37 H 9.141243 8.327602 9.263149 5.632807 6.814216 38 H 11.037414 9.062767 10.881942 7.022397 8.940635 39 H 9.441845 7.337469 9.466115 5.018134 8.085834 40 H 7.127670 6.428916 7.556257 2.753033 5.631971 41 H 3.369493 5.295984 4.207450 3.172341 4.523256 42 H 3.390668 8.023927 4.843549 6.933978 6.065405 43 H 2.136314 8.035144 4.130509 6.557400 4.576995 44 H 2.804431 5.154249 2.690015 3.640099 2.566017 45 H 4.105167 4.593090 3.792956 2.553916 3.017897 46 H 4.247036 7.411315 6.243524 2.654774 3.062823 47 H 4.429939 8.591943 6.837979 3.885212 2.515444 48 H 3.065964 7.891965 5.737843 3.750584 2.475835 36 37 38 39 40 36 H 0.000000 37 H 2.315924 0.000000 38 H 4.714047 2.457880 0.000000 39 H 6.299949 4.959325 4.305065 0.000000 40 H 4.760887 4.300321 4.958696 2.473261 0.000000 41 H 8.210805 8.804988 10.089070 7.332808 5.432799 42 H 11.096125 12.244356 13.919671 11.575747 9.492521 43 H 9.731572 11.166433 13.135505 11.545902 9.238138 44 H 6.042597 7.100252 9.051694 8.296631 6.107333 45 H 4.829465 5.511847 7.329500 6.667419 4.595924 46 H 5.808211 6.884019 8.463879 6.390002 4.052116 47 H 5.371246 6.971549 8.874102 7.555831 5.166318 48 H 6.702381 8.115311 9.930676 8.098151 5.711394 41 42 43 44 45 41 H 0.000000 42 H 4.291314 0.000000 43 H 4.954150 2.523351 0.000000 44 H 4.471694 5.982010 4.527955 0.000000 45 H 4.567940 7.198579 6.083807 1.772505 0.000000 46 H 3.493460 6.394102 6.057069 4.767037 4.405351 47 H 4.897116 6.876325 5.987773 4.914543 4.820916 48 H 3.558082 5.134253 4.544921 4.417148 4.735806 46 47 48 46 H 0.000000 47 H 1.775653 0.000000 48 H 1.774468 1.771263 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297019 0.0724482 0.0655768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.3238858707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000858 0.000171 -0.000148 Rot= 1.000000 -0.000004 -0.000006 0.000022 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3249 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2793 367. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20520653 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 -0.000023979 -0.000017548 -0.000002064 2 9 -0.000022626 0.000047865 -0.000028758 3 9 0.000037670 -0.000013692 -0.000021156 4 8 0.000012319 0.000016733 0.000047706 5 7 -0.000003828 0.000030325 0.000006827 6 7 0.000025732 0.000022505 0.000011700 7 7 0.000040278 0.000033517 0.000020238 8 7 -0.000157744 -0.000139357 0.000068479 9 7 0.000027737 0.000022256 0.000007695 10 6 0.000005050 -0.000008070 -0.000016451 11 6 -0.000014019 0.000008296 -0.000019795 12 6 -0.000018883 0.000006417 0.000028398 13 6 0.000011648 0.000021942 -0.000060846 14 6 -0.000030463 -0.000044786 0.000076278 15 6 -0.000019302 -0.000004813 -0.000000501 16 6 0.000019957 -0.000027994 0.000009075 17 6 -0.000018252 0.000020142 0.000016976 18 6 -0.000004944 -0.000004018 -0.000028434 19 6 -0.000041024 -0.000056249 -0.000005325 20 6 -0.000004644 -0.000000601 0.000001304 21 6 -0.000001464 -0.000006451 -0.000006197 22 6 0.000012438 -0.000004465 0.000008347 23 6 0.000011783 0.000025803 -0.000002429 24 6 0.000006435 -0.000001760 0.000008504 25 6 -0.000004701 -0.000004916 -0.000007583 26 6 -0.000020801 0.000036225 -0.000023215 27 6 -0.000002519 -0.000000294 0.000002197 28 6 -0.000032438 0.000013508 0.000023254 29 6 -0.000002170 0.000001453 -0.000004230 30 6 0.000000892 0.000003531 0.000005439 31 6 0.000026628 -0.000067456 -0.000010224 32 1 -0.000000483 0.000000735 -0.000000557 33 1 0.000012908 0.000022476 0.000008518 34 1 0.000181861 0.000061386 -0.000090424 35 1 0.000001556 -0.000033444 0.000003343 36 1 -0.000001022 0.000007397 0.000000372 37 1 0.000001076 -0.000007238 0.000002403 38 1 0.000000520 -0.000001133 -0.000002292 39 1 -0.000002481 0.000001084 0.000000296 40 1 -0.000008130 0.000001306 0.000010665 41 1 0.000001201 0.000002706 -0.000010638 42 1 0.000001981 0.000001609 -0.000000456 43 1 0.000001103 0.000000594 0.000004386 44 1 0.000010284 0.000023446 -0.000006282 45 1 0.000012126 0.000027745 -0.000023371 46 1 -0.000020102 -0.000013294 -0.000016154 47 1 -0.000006840 0.000003099 0.000006075 48 1 -0.000000322 -0.000006525 0.000008907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181861 RMS 0.000032296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465203 RMS 0.000070896 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= -5.50D-07 DEPred=-6.36D-07 R= 8.65D-01 Trust test= 8.65D-01 RLast= 3.74D-03 DXMaxT set to 6.68D-02 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00310 0.00387 0.00732 0.00905 Eigenvalues --- 0.00946 0.01166 0.01272 0.01544 0.01602 Eigenvalues --- 0.01791 0.01818 0.02046 0.02059 0.02067 Eigenvalues --- 0.02128 0.02137 0.02143 0.02171 0.02173 Eigenvalues --- 0.02174 0.02200 0.02204 0.02210 0.02220 Eigenvalues --- 0.02228 0.02237 0.02244 0.02255 0.02260 Eigenvalues --- 0.02290 0.02358 0.02471 0.02497 0.02923 Eigenvalues --- 0.03022 0.04160 0.04472 0.04987 0.05323 Eigenvalues --- 0.05526 0.05587 0.05652 0.05810 0.06027 Eigenvalues --- 0.06907 0.07509 0.08340 0.09602 0.12706 Eigenvalues --- 0.14608 0.15688 0.15897 0.15985 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16043 0.16252 0.17234 Eigenvalues --- 0.18752 0.19443 0.20400 0.21969 0.22036 Eigenvalues --- 0.22338 0.22834 0.23134 0.23352 0.23601 Eigenvalues --- 0.23862 0.23934 0.24591 0.24951 0.24989 Eigenvalues --- 0.24998 0.25008 0.25071 0.25321 0.25751 Eigenvalues --- 0.26716 0.27409 0.28985 0.29154 0.30062 Eigenvalues --- 0.30436 0.31790 0.33264 0.34368 0.34439 Eigenvalues --- 0.34516 0.34587 0.34614 0.34784 0.35321 Eigenvalues --- 0.35413 0.35422 0.35449 0.35482 0.35491 Eigenvalues --- 0.35650 0.35768 0.35838 0.35889 0.35996 Eigenvalues --- 0.37938 0.38761 0.40858 0.41609 0.42337 Eigenvalues --- 0.42854 0.43132 0.45362 0.45486 0.45909 Eigenvalues --- 0.46619 0.46764 0.46878 0.47367 0.47609 Eigenvalues --- 0.47627 0.47988 0.48753 0.50314 0.52038 Eigenvalues --- 0.52862 0.53748 0.54095 0.56356 0.59148 Eigenvalues --- 0.63002 0.63519 1.25766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.98086804D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.51465 1.12714 -0.39097 -1.06834 -1.30366 RFO-DIIS coefs: -0.06254 0.33485 0.04694 -0.07469 -0.12338 Iteration 1 RMS(Cart)= 0.01438745 RMS(Int)= 0.00002149 Iteration 2 RMS(Cart)= 0.00005181 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28439 0.00005 -0.00062 0.00037 -0.00026 3.28413 R2 3.24125 -0.00003 0.00007 -0.00019 -0.00012 3.24113 R3 2.56088 0.00002 0.00026 -0.00015 0.00011 2.56099 R4 2.53902 0.00005 -0.00063 0.00068 0.00005 2.53907 R5 2.65102 0.00011 -0.00093 0.00124 0.00031 2.65133 R6 1.84708 -0.00014 0.00055 -0.00069 -0.00015 1.84694 R7 2.55166 0.00003 -0.00024 0.00025 0.00001 2.55167 R8 2.54415 0.00006 0.00031 -0.00021 0.00010 2.54425 R9 2.73094 0.00011 -0.00047 0.00060 0.00013 2.73107 R10 2.49764 0.00001 0.00011 -0.00004 0.00007 2.49770 R11 2.56658 -0.00001 0.00005 -0.00014 -0.00009 2.56649 R12 2.49709 0.00004 -0.00025 0.00038 0.00013 2.49721 R13 2.46542 -0.00001 0.00055 -0.00050 0.00005 2.46547 R14 2.60511 0.00002 0.00006 -0.00026 -0.00020 2.60491 R15 2.19768 0.00001 0.00001 -0.00003 -0.00002 2.19766 R16 2.04430 -0.00000 0.00002 -0.00000 0.00002 2.04433 R17 2.04295 -0.00000 -0.00003 0.00007 0.00003 2.04299 R18 2.93708 0.00013 0.00058 -0.00029 0.00029 2.93737 R19 2.06221 0.00001 -0.00015 0.00019 0.00004 2.06225 R20 2.06237 -0.00003 -0.00014 0.00027 0.00012 2.06249 R21 2.95930 0.00039 0.00109 -0.00029 0.00080 2.96011 R22 2.88157 0.00007 0.00034 0.00028 0.00063 2.88220 R23 2.89965 0.00002 -0.00008 0.00018 0.00010 2.89975 R24 2.84272 0.00015 0.00078 -0.00096 -0.00018 2.84254 R25 2.06657 -0.00002 -0.00025 0.00026 0.00001 2.06658 R26 2.06430 -0.00001 0.00002 -0.00002 0.00000 2.06430 R27 2.06561 0.00001 -0.00022 0.00026 0.00005 2.06565 R28 2.06497 -0.00001 0.00018 -0.00029 -0.00011 2.06486 R29 2.59230 -0.00001 -0.00011 0.00025 0.00014 2.59244 R30 2.04191 -0.00000 0.00005 -0.00006 -0.00001 2.04190 R31 2.77705 0.00002 -0.00000 0.00001 0.00000 2.77706 R32 2.70114 0.00001 -0.00030 0.00041 0.00011 2.70124 R33 2.65119 0.00001 0.00034 -0.00041 -0.00006 2.65113 R34 2.65000 -0.00000 0.00046 -0.00066 -0.00020 2.64980 R35 2.61766 0.00002 -0.00037 0.00045 0.00008 2.61773 R36 2.05061 -0.00000 -0.00003 0.00003 0.00000 2.05061 R37 2.65060 -0.00001 0.00051 -0.00062 -0.00011 2.65049 R38 2.04975 -0.00000 0.00009 -0.00010 -0.00001 2.04973 R39 2.64872 -0.00001 0.00018 -0.00027 -0.00009 2.64863 R40 2.61961 0.00001 -0.00028 0.00037 0.00010 2.61971 R41 2.04994 -0.00000 0.00015 -0.00018 -0.00003 2.04991 R42 2.04887 -0.00001 -0.00001 -0.00002 -0.00003 2.04884 R43 2.63773 0.00002 -0.00007 0.00010 0.00003 2.63776 R44 2.63940 0.00002 0.00008 0.00003 0.00011 2.63952 R45 2.62061 -0.00001 0.00030 -0.00030 -0.00000 2.62061 R46 2.04613 -0.00000 0.00007 -0.00012 -0.00005 2.04608 R47 2.62008 -0.00001 0.00019 -0.00031 -0.00012 2.61996 R48 2.62937 -0.00001 -0.00007 0.00009 0.00002 2.62939 R49 2.04877 0.00000 0.00007 -0.00007 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Maximum Force 0.000465 0.000002 NO RMS Force 0.000071 0.000001 NO Maximum Displacement 0.070186 0.000006 NO RMS Displacement 0.014399 0.000004 NO Predicted change in Energy=-4.953476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965293 7.973217 6.693209 2 9 0 -2.003411 10.813924 2.792652 3 9 0 2.379899 9.363024 -0.051827 4 8 0 1.086610 8.431241 4.469010 5 7 0 1.113382 11.208087 5.093199 6 7 0 2.113978 10.939138 5.959078 7 7 0 2.699578 12.628607 4.572303 8 7 0 -0.486898 7.380534 6.492300 9 7 0 3.762946 4.203265 11.979883 10 6 0 3.038345 11.815383 5.605944 11 6 0 1.480641 12.213068 4.275997 12 6 0 -0.109604 10.438227 5.109945 13 6 0 -0.052978 9.195944 4.177395 14 6 0 -1.349772 8.340193 4.376609 15 6 0 -1.363043 7.113707 3.454555 16 6 0 -1.472177 7.892877 5.807539 17 6 0 -2.183583 7.275637 8.051147 18 6 0 -0.863053 7.030714 7.771471 19 6 0 2.978650 4.684668 11.268835 20 6 0 0.124406 6.436199 8.683102 21 6 0 -0.109167 6.370142 10.064860 22 6 0 0.820487 5.794784 10.915511 23 6 0 2.015391 5.277105 10.394513 24 6 0 2.264263 5.345531 9.016889 25 6 0 1.325026 5.920243 8.174665 26 6 0 0.065988 9.648561 2.725776 27 6 0 1.182297 9.293176 1.966869 28 6 0 1.293370 9.721547 0.652609 29 6 0 0.325621 10.504161 0.041754 30 6 0 -0.792592 10.866455 0.786317 31 6 0 -0.901312 10.437855 2.099425 32 1 0 3.989074 11.872893 6.118898 33 1 0 0.836988 12.606347 3.501512 34 1 0 0.917337 7.995627 5.327387 35 1 0 -2.209979 8.972784 4.140381 36 1 0 -2.734457 7.066245 8.956812 37 1 0 -1.018000 6.787912 10.485588 38 1 0 0.632584 5.750960 11.982884 39 1 0 3.188882 4.946045 8.614139 40 1 0 1.513418 5.966807 7.107974 41 1 0 1.958239 8.683442 2.412356 42 1 0 0.446790 10.820295 -0.988185 43 1 0 -1.581909 11.476665 0.361241 44 1 0 -0.939109 11.089007 4.828272 45 1 0 -0.256031 10.114376 6.141877 46 1 0 -0.479157 6.497224 3.633424 47 1 0 -2.254675 6.508556 3.637984 48 1 0 -1.367352 7.420613 2.405876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920282 0.000000 3 F 8.717692 5.423060 0.000000 4 O 4.644864 4.246832 4.793619 0.000000 5 N 5.446100 3.893877 5.610669 2.846261 0.000000 6 N 5.927447 5.195654 6.219794 3.092788 1.350286 7 N 7.632933 5.345871 5.669992 4.497801 2.192083 8 N 2.556184 5.270234 7.414472 2.770129 4.378189 9 N 9.350436 12.702633 13.164269 9.025064 10.174190 10 C 7.210274 5.859764 6.201450 4.068698 2.082594 11 C 6.601938 4.036897 5.259417 3.807194 1.346360 12 C 4.091205 3.016206 5.830745 2.422750 1.445220 13 C 4.038064 2.887830 4.881918 1.403021 2.499562 14 C 2.848019 3.009237 5.879429 2.439833 3.847785 15 C 3.714140 3.813108 5.600336 2.960712 5.057844 16 C 1.737889 4.231344 7.164635 2.937497 4.264507 17 C 1.715134 6.340639 9.531041 4.986110 5.923141 18 C 2.543693 6.356236 8.784100 4.082758 5.341337 19 C 8.190322 11.585957 12.263887 7.990886 9.174569 20 C 3.983508 7.641301 9.484331 4.760736 6.052800 21 C 4.700568 8.730428 10.839749 6.082069 7.043987 22 C 6.074992 9.957259 11.638153 6.969872 7.955436 23 C 6.765787 10.227190 11.222906 6.776636 8.005879 24 C 6.297021 9.319736 9.919437 5.620648 7.147687 25 C 4.981591 7.999541 8.980015 4.482615 6.123848 26 C 5.266494 2.375912 3.626403 2.358473 3.022225 27 C 6.425191 3.625372 2.348247 2.648168 3.666820 28 C 7.594847 4.079440 1.343621 4.033925 4.686260 29 C 7.840768 3.617704 2.351810 4.947393 5.160734 30 C 6.926964 2.343975 3.609362 4.798321 4.722148 31 C 5.606898 1.355216 4.068107 3.686904 3.689841 32 H 7.993780 6.935070 6.853228 4.794934 3.124681 33 H 6.790446 3.432656 5.052320 4.293002 2.136584 34 H 4.115918 4.785232 5.739757 0.977356 3.226945 35 H 2.843688 2.291035 6.228474 3.356898 4.116938 36 H 2.449446 7.250958 10.610722 6.050135 6.847498 37 H 4.424820 8.738482 11.367235 6.582486 7.290994 38 H 6.772282 10.818615 12.685992 7.990517 8.802225 39 H 7.122331 9.761230 9.760283 5.809323 7.477826 40 H 4.925094 7.381370 7.971690 3.635896 5.629420 41 H 6.562872 4.514227 2.590719 2.247925 3.778165 42 H 8.874231 4.505358 2.595633 5.991487 6.130086 43 H 7.367613 2.555122 4.509327 5.767959 5.452352 44 H 4.158312 2.313473 6.149000 3.361000 2.072941 45 H 3.496946 3.841876 6.773081 2.726557 2.042357 46 H 4.209716 4.654476 5.474312 2.624930 5.182601 47 H 3.461879 4.394759 6.575863 3.943540 5.962134 48 H 4.608688 3.474007 4.884174 3.361520 5.265045 6 7 8 9 10 6 N 0.000000 7 N 2.262825 0.000000 8 N 4.439881 6.432906 0.000000 9 N 9.183745 11.268956 7.633465 0.000000 10 C 1.321727 1.358127 5.734182 9.954722 0.000000 11 C 2.203809 1.321468 5.668915 11.345295 2.086469 12 C 2.432336 3.602545 3.376794 10.053231 3.471621 13 C 3.302850 4.417657 2.973682 10.018330 4.296334 14 C 4.610455 5.901359 2.478234 10.053051 5.730950 15 C 5.744235 6.940344 3.172809 10.364732 6.790173 16 C 4.707779 6.430901 1.304671 8.894806 5.980928 17 C 6.022211 8.037531 2.306458 7.761163 7.338722 18 C 5.236722 7.366371 1.378458 6.863313 6.542436 19 C 8.249823 10.393632 6.487913 1.162952 9.105987 20 C 5.626292 7.866136 2.462738 5.393860 6.848033 21 C 6.532652 8.787810 3.731858 4.832797 7.709696 22 C 7.259733 9.511488 4.877362 3.510539 8.328145 23 C 7.193151 9.402702 5.090494 2.592389 8.168592 24 C 6.376616 8.543245 4.252491 3.511432 7.354776 25 C 5.542615 7.737477 2.871563 4.834372 6.654807 26 C 4.039071 4.384761 4.431289 11.355934 4.671765 27 C 4.417574 4.496169 5.188827 11.525077 4.800969 28 C 5.505864 5.078624 6.538476 12.839680 5.653725 29 C 6.196948 5.538486 7.212959 13.929661 6.327589 30 C 5.933876 5.443723 6.693529 13.800252 6.229393 31 C 4.923432 4.886812 5.368081 12.579701 5.451069 32 H 2.100815 2.150781 6.352562 9.655334 1.081811 33 H 3.232633 2.148565 6.164949 12.290476 3.146463 34 H 3.239636 5.021059 1.925418 8.169162 4.377991 35 H 5.086336 6.136396 3.322016 10.949061 6.145987 36 H 6.891519 8.927067 3.350242 7.716984 8.191939 37 H 6.894291 9.105001 4.071808 5.636556 8.095698 38 H 8.086900 10.319457 5.835689 3.492067 9.123063 39 H 6.642434 8.694689 4.892882 3.494210 7.500647 40 H 5.138552 7.226077 2.525657 5.648536 6.227948 41 H 4.206146 4.558430 4.931755 10.717581 4.601596 42 H 7.145495 6.266105 8.286216 14.931603 7.154641 43 H 6.729360 6.114829 7.454342 14.712670 6.997741 44 H 3.259221 3.959284 4.089774 10.984912 4.117345 45 H 2.516066 4.185755 2.765861 9.229070 3.746140 46 H 5.644788 6.969915 2.992235 9.639558 6.674315 47 H 6.640984 7.929224 3.468789 10.541035 7.749279 48 H 6.093022 6.953886 4.180390 11.328411 6.997471 11 12 13 14 15 11 C 0.000000 12 C 2.524760 0.000000 13 C 3.385963 1.554389 0.000000 14 C 4.797971 2.545103 1.566421 0.000000 15 C 5.896168 3.919676 2.564075 1.534479 0.000000 16 C 5.452413 2.970194 2.523783 1.504206 2.481038 17 C 7.215021 4.791036 4.820064 3.915450 4.672062 18 C 6.675930 4.388912 4.273386 3.671065 4.346567 19 C 10.383672 8.976229 8.934814 8.921933 9.263558 20 C 7.391493 5.370143 5.286686 4.933992 5.478068 21 C 8.377244 6.410967 6.530740 6.146251 6.769138 22 C 9.258149 7.492078 7.598226 7.344819 7.885000 23 C 9.264436 7.686315 7.634658 7.544667 7.934100 24 C 8.381717 6.843611 6.604240 6.600110 6.871925 25 C 7.404288 5.644719 5.348577 5.237932 5.561431 26 C 3.313778 2.517671 1.525192 2.538002 2.999789 27 C 3.734548 3.585956 2.534123 3.623037 3.666340 28 C 4.401328 4.727558 3.809596 4.771007 4.659212 29 C 4.709910 5.087272 4.354113 5.126468 5.098429 30 C 4.377079 4.398137 3.851888 4.425228 4.639830 31 C 3.682736 3.112882 2.565146 3.128397 3.619328 32 H 3.131172 4.458185 5.222420 6.634668 7.641579 33 H 1.081103 2.860741 3.588830 4.873170 5.917046 34 H 4.382869 2.658605 1.924773 2.482436 3.079840 35 H 4.913096 2.738459 2.168831 1.093587 2.154954 36 H 8.134302 5.749652 5.879522 4.951622 5.670790 37 H 8.615947 6.561060 6.820790 6.311836 7.047029 38 H 10.093273 8.352162 8.559414 8.275825 8.864085 39 H 8.634071 7.302291 6.946653 7.076459 7.213882 40 H 6.858349 5.159450 4.633489 4.614236 4.789246 41 H 4.019890 3.825211 2.724521 3.862519 3.818530 42 H 5.542587 6.135368 5.437968 6.177342 6.062361 43 H 5.024620 5.078998 4.701313 5.100443 5.352747 44 H 2.724649 1.091298 2.189191 2.815781 4.227272 45 H 3.301825 1.091423 2.178059 2.731331 4.177463 46 H 6.076561 4.224712 2.785790 2.169523 1.092383 47 H 6.848438 4.712782 3.515748 2.172397 1.093097 48 H 5.880140 4.242631 2.831547 2.174793 1.092674 16 17 18 19 20 16 C 0.000000 17 C 2.433281 0.000000 18 C 2.229660 1.371862 0.000000 19 C 7.741332 6.611754 5.700366 0.000000 20 C 3.597200 2.535910 1.469556 4.230909 0.000000 21 C 4.722425 3.029549 2.502865 3.718198 1.402917 22 C 5.979104 4.407034 3.774496 2.452522 2.424787 23 C 6.328169 5.207387 4.270941 1.429437 2.801473 24 C 5.545258 4.943815 3.764441 2.453233 2.424862 25 C 4.161600 3.763335 2.486645 3.719544 1.402215 26 C 3.865959 6.249073 5.759798 10.300859 6.768486 27 C 4.874199 7.240031 6.557102 10.535265 7.374905 28 C 6.129077 8.532879 7.910053 11.870745 8.754930 29 C 6.579906 8.992767 8.557238 12.921008 9.553099 30 C 5.875089 8.222322 7.969332 12.740485 9.100948 31 C 4.533532 6.860527 6.616810 11.499189 7.772397 32 H 6.764816 7.935366 7.051300 8.900190 7.146218 33 H 5.732958 7.631480 7.225674 11.299160 8.088719 34 H 2.439443 4.189625 3.174018 7.107199 3.784360 35 H 2.118954 4.263225 4.332512 9.804319 5.702625 36 H 3.492075 1.080526 2.215501 6.607341 2.940233 37 H 4.828184 2.742802 2.729357 4.583702 2.162811 38 H 6.866783 5.070897 4.648731 2.674111 3.408278 39 H 6.187591 5.882800 4.634016 2.675804 3.408273 40 H 3.783471 4.033661 2.686957 4.593860 2.151908 41 H 4.890810 7.136706 6.277844 9.770807 6.909074 42 H 7.644218 10.059472 9.633700 13.938822 10.623465 43 H 6.520563 8.783239 8.671490 13.634718 9.877812 44 H 3.385022 5.145622 5.013775 9.891675 6.135095 45 H 2.554575 3.926730 3.540201 8.138218 4.486819 46 H 2.767799 4.798674 4.189919 8.575622 5.085987 47 H 2.689910 4.479897 4.392605 9.431021 5.578394 48 H 3.435889 5.705816 5.403327 10.243299 6.526712 21 22 23 24 25 21 C 0.000000 22 C 1.385244 0.000000 23 C 2.411876 1.402578 0.000000 24 C 2.789488 2.427155 1.401595 0.000000 25 C 2.414986 2.789720 2.412044 1.386291 0.000000 26 C 8.039954 9.082545 9.039874 7.932627 6.721303 27 C 8.705714 9.614980 9.372729 8.152136 7.066383 28 C 10.089078 10.998647 10.732151 9.489643 8.428062 29 C 10.850891 11.860090 11.719943 10.531992 9.389109 30 C 10.333212 11.442222 11.464860 10.371464 9.139858 31 C 8.978972 10.111680 10.195537 9.154449 7.891384 32 H 7.914952 8.366053 8.104364 7.347093 6.837936 33 H 9.102911 10.068020 10.130147 9.229081 8.171935 34 H 5.112687 6.006681 5.854216 4.738106 3.546889 35 H 6.803426 8.073772 8.403925 7.546929 6.171686 36 H 2.933339 4.253321 5.275325 5.286933 4.290044 37 H 1.085136 2.133348 3.390029 3.874376 3.403378 38 H 2.147649 1.084672 2.158614 3.409380 3.874360 39 H 3.874244 3.409687 2.157872 1.084765 2.148524 40 H 3.396857 3.873897 3.395438 2.143294 1.084199 41 H 8.257503 9.052209 8.678781 7.406427 6.421872 42 H 11.928233 12.926460 12.757479 11.548928 10.427829 43 H 11.063714 12.224888 12.330517 11.282911 10.018667 44 H 7.097770 8.257084 8.572648 7.797026 6.560546 45 H 5.425003 6.527277 6.829602 6.112238 4.921658 46 H 6.443324 7.430430 7.309158 6.150971 4.920453 47 H 6.776954 7.932748 8.087065 7.120818 5.808773 48 H 7.832404 8.935538 8.936212 7.823048 6.540560 26 27 28 29 30 26 C 0.000000 27 C 1.395845 0.000000 28 C 2.410355 1.386765 0.000000 29 C 2.829035 2.430319 1.386423 0.000000 30 C 2.445798 2.787310 2.383260 1.391413 0.000000 31 C 1.396772 2.381027 2.724519 2.396617 1.385558 32 H 5.643716 5.636691 6.463391 7.226756 7.232819 33 H 3.153523 3.667624 4.080025 4.080516 3.613176 34 H 3.197712 3.612051 4.997374 5.880544 5.637980 35 H 2.763659 4.041577 4.999865 5.056989 4.104232 36 H 7.303195 8.316218 9.603843 10.033026 9.217886 37 H 8.341044 9.148017 10.518370 11.166445 10.524313 38 H 10.060137 10.638140 12.024031 12.856039 12.392035 39 H 8.157140 8.192077 9.475460 10.610217 10.591420 40 H 5.903729 6.132319 7.471160 8.481151 8.323916 41 H 2.147161 1.082737 2.148585 3.405909 3.869963 42 H 3.912988 3.406671 2.148522 1.084156 2.164961 43 H 3.412998 3.871240 3.381207 2.164834 1.084466 44 H 2.739634 3.989110 4.928495 4.985213 4.050728 45 H 3.462720 4.491531 5.717256 6.140176 5.434661 46 H 3.324445 3.654474 4.735332 5.440893 5.224408 47 H 4.009642 4.728583 5.641311 5.962856 5.409341 48 H 2.668436 3.193732 3.930353 4.238337 3.850604 31 32 33 34 35 31 C 0.000000 32 H 6.490868 0.000000 33 H 3.112859 4.162248 0.000000 34 H 4.437533 5.009516 4.959739 0.000000 35 H 2.832763 7.124144 4.784866 3.484813 0.000000 36 H 7.858240 8.738620 8.556182 5.231833 5.206532 37 H 9.146771 8.366349 9.277525 5.640136 6.815873 38 H 11.045478 9.117588 10.907419 7.029599 8.942324 39 H 9.451516 7.405927 9.505292 5.026192 8.085594 40 H 7.134897 6.479892 7.586014 2.764402 5.630825 41 H 3.369410 5.294841 4.222871 3.170801 4.521487 42 H 3.390719 8.010391 4.847640 6.934451 6.064150 43 H 2.136263 8.021437 4.121716 6.559455 4.576657 44 H 2.805714 5.154336 2.686473 3.642046 2.562558 45 H 4.106391 4.594978 3.791588 2.555246 3.021115 46 H 4.249699 7.418928 6.250682 2.657992 3.062866 47 H 4.431494 8.597409 6.838132 3.889360 2.515317 48 H 3.068364 7.893074 5.740328 3.753088 2.475432 36 37 38 39 40 36 H 0.000000 37 H 2.315350 0.000000 38 H 4.714239 2.457966 0.000000 39 H 6.300683 4.959097 4.304763 0.000000 40 H 4.761449 4.300065 4.958548 2.473392 0.000000 41 H 8.213808 8.810682 10.097120 7.344708 5.443052 42 H 11.095773 12.249619 13.927717 11.585788 9.499570 43 H 9.729543 11.171606 13.143449 11.555075 9.244349 44 H 6.037444 7.107099 9.063853 8.313186 6.119547 45 H 4.832966 5.523928 7.344821 6.685144 4.611575 46 H 5.809356 6.879462 8.456143 6.377162 4.040322 47 H 5.369464 6.963985 8.862707 7.538957 5.151004 48 H 6.701441 8.111972 9.925047 8.088589 5.702816 41 42 43 44 45 41 H 0.000000 42 H 4.291187 0.000000 43 H 4.953969 2.523369 0.000000 44 H 4.474150 5.985323 4.529662 0.000000 45 H 4.567264 7.199310 6.085190 1.772585 0.000000 46 H 3.494491 6.395748 6.059544 4.766937 4.407484 47 H 4.897034 6.876804 5.989304 4.912029 4.823484 48 H 3.557293 5.135036 4.547321 4.416844 4.738048 46 47 48 46 H 0.000000 47 H 1.775559 0.000000 48 H 1.774376 1.771237 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297477 0.0721844 0.0654843 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.0286236078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.013781 0.003697 -0.003623 Rot= 1.000000 -0.000101 -0.000108 0.000354 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1368 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3466 3391. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20520852 A.U. after 9 cycles NFock= 9 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 -0.000034399 0.000136968 0.000086036 2 9 0.000004074 -0.000012250 -0.000006463 3 9 0.000020493 -0.000008539 0.000001054 4 8 -0.000058742 -0.000155749 0.000184057 5 7 0.000129000 0.000126131 0.000039795 6 7 0.000035458 -0.000150562 0.000101474 7 7 -0.000009179 0.000054986 -0.000098527 8 7 -0.000009781 0.000037895 -0.000086168 9 7 -0.000037254 -0.000072783 0.000051136 10 6 -0.000211310 -0.000027863 -0.000036137 11 6 0.000091354 0.000029714 -0.000015299 12 6 -0.000030711 -0.000065443 0.000007855 13 6 -0.000060044 0.000019632 0.000124395 14 6 -0.000075531 0.000054873 0.000004221 15 6 0.000064109 0.000056058 -0.000019141 16 6 0.000320079 -0.000142862 -0.000075213 17 6 -0.000055021 -0.000147537 0.000002747 18 6 -0.000028437 0.000133507 0.000030386 19 6 0.000076280 0.000135675 -0.000117536 20 6 -0.000061374 0.000027099 0.000046759 21 6 -0.000002696 -0.000003372 0.000060517 22 6 -0.000053403 0.000014761 0.000019845 23 6 -0.000044177 -0.000052811 0.000043292 24 6 0.000027473 -0.000016038 -0.000050953 25 6 0.000096912 -0.000037162 -0.000011935 26 6 0.000036987 -0.000034175 0.000065266 27 6 -0.000017191 -0.000013988 -0.000002399 28 6 0.000006963 -0.000023586 0.000021789 29 6 -0.000038346 0.000040442 0.000001782 30 6 0.000028842 -0.000004806 -0.000035789 31 6 -0.000017362 -0.000084921 0.000049866 32 1 -0.000017876 -0.000005277 -0.000003828 33 1 0.000023533 0.000027468 0.000022360 34 1 -0.000110750 0.000210883 -0.000335813 35 1 -0.000007403 -0.000022857 -0.000037880 36 1 0.000006382 -0.000012672 0.000014025 37 1 0.000006130 -0.000009034 0.000008257 38 1 -0.000021819 0.000006312 0.000003051 39 1 0.000004773 -0.000005813 -0.000017291 40 1 -0.000000133 0.000007947 -0.000002685 41 1 0.000017541 -0.000006020 -0.000007546 42 1 -0.000002648 0.000002258 -0.000002957 43 1 -0.000001684 -0.000000689 0.000009645 44 1 -0.000002629 -0.000009212 0.000018156 45 1 0.000009715 -0.000021481 -0.000035960 46 1 -0.000006588 -0.000002209 0.000012293 47 1 0.000006745 0.000022527 0.000006538 48 1 0.000003647 0.000004574 -0.000037075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335813 RMS 0.000071496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369684 RMS 0.000054893 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= -1.99D-06 DEPred=-4.95D-06 R= 4.01D-01 Trust test= 4.01D-01 RLast= 2.87D-02 DXMaxT set to 6.68D-02 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00243 0.00293 0.00314 0.00737 0.00917 Eigenvalues --- 0.00944 0.01165 0.01279 0.01558 0.01627 Eigenvalues --- 0.01789 0.01832 0.02041 0.02056 0.02067 Eigenvalues --- 0.02129 0.02138 0.02142 0.02173 0.02174 Eigenvalues --- 0.02185 0.02198 0.02204 0.02210 0.02227 Eigenvalues --- 0.02229 0.02237 0.02245 0.02255 0.02260 Eigenvalues --- 0.02346 0.02406 0.02473 0.02507 0.02998 Eigenvalues --- 0.03200 0.04469 0.04545 0.05010 0.05368 Eigenvalues --- 0.05522 0.05603 0.05684 0.05805 0.06022 Eigenvalues --- 0.06903 0.08005 0.08339 0.09606 0.12707 Eigenvalues --- 0.15111 0.15697 0.15918 0.15987 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16019 0.16122 0.16644 0.18137 Eigenvalues --- 0.18943 0.19539 0.20508 0.21955 0.22043 Eigenvalues --- 0.22350 0.22829 0.23208 0.23332 0.23624 Eigenvalues --- 0.23870 0.24261 0.24585 0.24954 0.24986 Eigenvalues --- 0.25006 0.25036 0.25131 0.25334 0.25844 Eigenvalues --- 0.27084 0.27533 0.29056 0.29822 0.30117 Eigenvalues --- 0.31053 0.32585 0.33364 0.34375 0.34440 Eigenvalues --- 0.34523 0.34589 0.34631 0.34798 0.35321 Eigenvalues --- 0.35414 0.35420 0.35449 0.35482 0.35491 Eigenvalues --- 0.35667 0.35790 0.35841 0.35940 0.36047 Eigenvalues --- 0.38370 0.38758 0.40869 0.41606 0.42335 Eigenvalues --- 0.42834 0.43142 0.45321 0.45543 0.45853 Eigenvalues --- 0.46633 0.46744 0.46870 0.47358 0.47606 Eigenvalues --- 0.47803 0.47987 0.48739 0.50449 0.52040 Eigenvalues --- 0.52762 0.54040 0.54812 0.57614 0.59227 Eigenvalues --- 0.63261 0.63684 1.25804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.82249885D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69968 1.31452 -0.73310 -0.37269 -0.03711 RFO-DIIS coefs: 0.29742 -0.08694 -0.04590 -0.01834 -0.01754 Iteration 1 RMS(Cart)= 0.00311055 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28413 0.00011 -0.00001 0.00028 0.00026 3.28440 R2 3.24113 0.00000 0.00001 0.00002 0.00003 3.24116 R3 2.56099 -0.00001 0.00002 -0.00002 -0.00000 2.56099 R4 2.53907 0.00002 -0.00009 0.00008 -0.00001 2.53906 R5 2.65133 -0.00020 0.00005 -0.00033 -0.00029 2.65104 R6 1.84694 -0.00037 0.00009 -0.00051 -0.00041 1.84652 R7 2.55167 -0.00003 -0.00009 0.00011 0.00002 2.55169 R8 2.54425 0.00007 0.00010 -0.00004 0.00005 2.54430 R9 2.73107 0.00006 -0.00004 0.00007 0.00003 2.73110 R10 2.49770 -0.00005 -0.00001 -0.00003 -0.00004 2.49766 R11 2.56649 0.00005 0.00002 0.00000 0.00002 2.56651 R12 2.49721 -0.00012 -0.00013 0.00005 -0.00008 2.49713 R13 2.46547 -0.00007 0.00000 -0.00009 -0.00009 2.46538 R14 2.60491 0.00008 -0.00005 0.00017 0.00012 2.60503 R15 2.19766 0.00004 0.00001 -0.00001 0.00000 2.19766 R16 2.04433 -0.00002 -0.00003 0.00001 -0.00002 2.04431 R17 2.04299 -0.00002 -0.00002 -0.00000 -0.00002 2.04297 R18 2.93737 -0.00004 0.00007 -0.00017 -0.00010 2.93727 R19 2.06225 -0.00001 -0.00003 0.00005 0.00002 2.06228 R20 2.06249 -0.00003 -0.00001 -0.00003 -0.00004 2.06245 R21 2.96011 -0.00022 0.00001 -0.00040 -0.00039 2.95971 R22 2.88220 -0.00013 0.00010 -0.00038 -0.00028 2.88191 R23 2.89975 -0.00004 0.00002 -0.00009 -0.00007 2.89967 R24 2.84254 -0.00001 -0.00014 0.00023 0.00009 2.84263 R25 2.06658 0.00000 -0.00003 0.00004 0.00001 2.06659 R26 2.06430 -0.00000 -0.00000 -0.00000 -0.00001 2.06430 R27 2.06565 -0.00002 -0.00002 -0.00000 -0.00002 2.06563 R28 2.06486 0.00004 -0.00000 0.00006 0.00006 2.06492 R29 2.59244 -0.00001 0.00002 -0.00006 -0.00004 2.59241 R30 2.04190 0.00001 -0.00001 0.00003 0.00002 2.04192 R31 2.77706 0.00002 0.00001 0.00001 0.00001 2.77707 R32 2.70124 -0.00004 -0.00003 0.00000 -0.00003 2.70122 R33 2.65113 0.00004 0.00002 0.00002 0.00003 2.65116 R34 2.64980 0.00009 0.00003 0.00007 0.00009 2.64989 R35 2.61773 -0.00004 -0.00001 -0.00004 -0.00005 2.61768 R36 2.05061 -0.00001 -0.00000 0.00001 0.00000 2.05061 R37 2.65049 0.00007 0.00003 0.00004 0.00007 2.65055 R38 2.04973 0.00001 0.00000 0.00001 0.00002 2.04975 R39 2.64863 0.00004 0.00001 0.00003 0.00004 2.64867 R40 2.61971 -0.00004 -0.00001 -0.00005 -0.00006 2.61965 R41 2.04991 0.00001 0.00001 0.00002 0.00002 2.04993 R42 2.04884 0.00000 -0.00000 0.00001 0.00001 2.04885 R43 2.63776 0.00001 -0.00000 0.00000 -0.00000 2.63776 R44 2.63952 -0.00006 0.00004 -0.00012 -0.00009 2.63943 R45 2.62061 -0.00001 0.00002 -0.00002 -0.00001 2.62060 R46 2.04608 0.00001 0.00001 0.00001 0.00002 2.04609 R47 2.61996 0.00004 0.00002 0.00002 0.00005 2.62001 R48 2.62939 -0.00002 -0.00002 0.00001 -0.00001 2.62938 R49 2.04876 0.00000 0.00001 -0.00001 0.00000 2.04876 R50 2.61832 0.00002 -0.00000 0.00002 0.00001 2.61834 R51 2.04934 -0.00000 -0.00000 0.00000 -0.00000 2.04934 A1 1.56390 0.00003 -0.00013 0.00023 0.00010 1.56401 A2 1.85959 -0.00033 0.00032 -0.00151 -0.00119 1.85840 A3 1.91321 0.00008 0.00010 0.00001 0.00011 1.91332 A4 2.11011 -0.00015 -0.00018 -0.00016 -0.00034 2.10977 A5 2.25944 0.00007 0.00008 0.00013 0.00021 2.25965 A6 1.78735 -0.00014 -0.00022 0.00002 -0.00020 1.78716 A7 1.78488 -0.00008 -0.00017 0.00008 -0.00009 1.78478 A8 1.96127 -0.00002 -0.00010 0.00015 0.00005 1.96132 A9 2.01071 0.00015 0.00025 -0.00005 0.00020 2.01091 A10 2.12137 -0.00008 -0.00014 0.00003 -0.00011 2.12127 A11 2.15107 -0.00007 -0.00011 0.00002 -0.00009 2.15098 A12 1.92862 -0.00000 0.00004 -0.00006 -0.00002 1.92860 A13 2.14594 0.00003 -0.00004 0.00015 0.00010 2.14605 A14 2.20858 -0.00003 0.00001 -0.00009 -0.00009 2.20849 A15 1.96921 0.00004 0.00005 -0.00002 0.00003 1.96924 A16 1.89924 0.00001 0.00026 0.00004 0.00030 1.89954 A17 1.85725 -0.00002 -0.00013 -0.00011 -0.00024 1.85701 A18 1.92777 0.00001 -0.00001 0.00018 0.00017 1.92794 A19 1.91239 -0.00005 -0.00011 -0.00018 -0.00029 1.91210 A20 1.89548 0.00001 -0.00007 0.00008 0.00001 1.89549 A21 1.91824 0.00002 -0.00014 0.00031 0.00017 1.91841 A22 1.92648 -0.00007 -0.00024 -0.00025 -0.00050 1.92599 A23 1.87152 -0.00002 0.00030 -0.00065 -0.00036 1.87116 A24 1.90727 -0.00001 -0.00001 0.00011 0.00010 1.90737 A25 1.91418 0.00009 0.00004 0.00046 0.00050 1.91468 A26 1.92596 -0.00001 0.00005 0.00003 0.00008 1.92604 A27 1.94701 -0.00004 -0.00008 -0.00028 -0.00036 1.94664 A28 1.92923 -0.00016 -0.00072 0.00039 -0.00034 1.92890 A29 1.88358 0.00008 0.00040 -0.00018 0.00022 1.88380 A30 1.91052 0.00013 0.00018 -0.00002 0.00016 1.91068 A31 1.90260 -0.00004 0.00017 -0.00020 -0.00002 1.90258 A32 1.88967 0.00004 0.00008 0.00029 0.00037 1.89004 A33 1.92377 -0.00001 -0.00001 -0.00008 -0.00010 1.92367 A34 1.92700 -0.00003 0.00006 -0.00014 -0.00008 1.92691 A35 1.93075 0.00002 -0.00007 0.00019 0.00012 1.93087 A36 1.89663 0.00001 0.00004 -0.00004 0.00000 1.89664 A37 1.89531 0.00000 -0.00001 0.00004 0.00003 1.89534 A38 1.88949 0.00001 -0.00000 0.00003 0.00003 1.88952 A39 1.98177 -0.00002 0.00016 -0.00030 -0.00015 1.98163 A40 2.14238 -0.00004 0.00018 -0.00041 -0.00022 2.14216 A41 2.15869 0.00006 -0.00031 0.00071 0.00041 2.15910 A42 1.92828 -0.00004 0.00008 -0.00022 -0.00013 1.92815 A43 2.10606 0.00004 -0.00003 0.00022 0.00019 2.10625 A44 2.24852 0.00001 -0.00004 0.00002 -0.00002 2.24850 A45 1.98947 0.00005 -0.00001 0.00012 0.00011 1.98957 A46 2.08859 -0.00002 -0.00001 -0.00003 -0.00004 2.08856 A47 2.20503 -0.00004 0.00002 -0.00011 -0.00008 2.20495 A48 2.11550 0.00003 -0.00002 0.00009 0.00006 2.11556 A49 2.09355 -0.00005 0.00001 -0.00012 -0.00011 2.09344 A50 2.07414 0.00002 0.00001 0.00003 0.00004 2.07418 A51 2.10905 -0.00002 -0.00001 -0.00003 -0.00004 2.10902 A52 2.09808 0.00002 -0.00000 0.00005 0.00005 2.09812 A53 2.07589 -0.00000 0.00001 -0.00002 -0.00001 2.07588 A54 2.09087 -0.00001 -0.00001 -0.00001 -0.00002 2.09085 A55 2.09996 -0.00002 0.00001 -0.00005 -0.00005 2.09991 A56 2.09232 0.00003 -0.00000 0.00006 0.00006 2.09239 A57 2.09424 0.00001 -0.00000 0.00000 0.00000 2.09424 A58 2.09644 -0.00005 -0.00001 -0.00005 -0.00007 2.09638 A59 2.09250 0.00004 0.00001 0.00005 0.00006 2.09256 A60 2.09103 -0.00003 -0.00001 -0.00004 -0.00005 2.09098 A61 2.09243 0.00003 0.00000 0.00005 0.00005 2.09248 A62 2.09972 0.00000 0.00001 -0.00001 -0.00000 2.09972 A63 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A64 2.08256 -0.00001 0.00000 -0.00003 -0.00003 2.08253 A65 2.09186 0.00000 0.00000 0.00003 0.00003 2.09189 A66 2.09935 0.00001 -0.00002 0.00005 0.00004 2.09939 A67 2.14180 -0.00003 0.00003 -0.00012 -0.00009 2.14170 A68 2.04194 0.00002 -0.00002 0.00008 0.00006 2.04200 A69 2.09517 -0.00001 0.00002 -0.00004 -0.00003 2.09514 A70 2.08611 0.00002 -0.00005 0.00010 0.00005 2.08616 A71 2.10190 -0.00001 0.00003 -0.00005 -0.00002 2.10188 A72 2.07056 -0.00001 0.00004 -0.00006 -0.00002 2.07054 A73 2.07611 0.00002 0.00000 0.00002 0.00003 2.07614 A74 2.13652 -0.00001 -0.00004 0.00003 -0.00001 2.13651 A75 2.06255 -0.00001 0.00006 -0.00007 -0.00001 2.06254 A76 2.10035 0.00001 -0.00006 0.00007 0.00000 2.10036 A77 2.12028 0.00000 0.00000 0.00000 0.00001 2.12029 A78 2.08248 0.00001 -0.00004 0.00007 0.00002 2.08250 A79 2.11963 0.00001 0.00001 0.00004 0.00005 2.11968 A80 2.08107 -0.00001 0.00004 -0.00010 -0.00007 2.08101 A81 2.08358 -0.00000 -0.00001 0.00001 -0.00000 2.08358 A82 2.05189 0.00001 -0.00002 0.00006 0.00003 2.05193 A83 2.14771 -0.00000 0.00003 -0.00006 -0.00003 2.14767 A84 3.14200 -0.00011 -0.00133 0.00008 -0.00125 3.14074 A85 3.14078 0.00013 0.00179 0.00107 0.00287 3.14364 D1 0.00199 -0.00007 -0.00132 -0.00057 -0.00189 0.00010 D2 3.11642 -0.00002 0.00004 -0.00040 -0.00036 3.11606 D3 0.00523 0.00008 0.00108 0.00116 0.00224 0.00747 D4 -3.11143 0.00002 0.00054 0.00007 0.00061 -3.11082 D5 1.26193 -0.00002 -0.00097 0.00102 0.00006 1.26199 D6 -0.84302 0.00002 -0.00071 0.00086 0.00014 -0.84288 D7 -2.94158 0.00008 -0.00082 0.00137 0.00055 -2.94103 D8 0.00178 0.00001 0.00019 0.00013 0.00032 0.00210 D9 3.11493 0.00001 0.00025 -0.00049 -0.00024 3.11470 D10 -0.00299 -0.00000 0.00012 -0.00031 -0.00019 -0.00318 D11 -3.13517 0.00001 -0.00011 0.00015 0.00003 -3.13514 D12 -3.11298 0.00001 0.00006 0.00039 0.00044 -3.11253 D13 0.03803 0.00002 -0.00018 0.00084 0.00066 0.03869 D14 -1.56992 0.00005 0.00004 0.00013 0.00017 -1.56975 D15 2.56729 -0.00000 -0.00016 -0.00012 -0.00029 2.56700 D16 0.52780 -0.00001 -0.00014 -0.00018 -0.00033 0.52747 D17 1.53697 0.00004 0.00012 -0.00063 -0.00052 1.53646 D18 -0.60900 -0.00001 -0.00009 -0.00088 -0.00097 -0.60998 D19 -2.64849 -0.00001 -0.00007 -0.00094 -0.00101 -2.64951 D20 -0.00006 -0.00002 -0.00045 0.00009 -0.00036 -0.00042 D21 3.13377 -0.00000 0.00010 -0.00021 -0.00011 3.13366 D22 -0.00166 0.00001 0.00052 -0.00027 0.00026 -0.00140 D23 -3.13534 -0.00000 -0.00004 0.00003 -0.00000 -3.13534 D24 0.00272 -0.00001 -0.00037 0.00034 -0.00003 0.00268 D25 3.13448 -0.00002 -0.00012 -0.00014 -0.00026 3.13421 D26 -0.00867 0.00003 0.00117 -0.00019 0.00098 -0.00770 D27 -3.12282 -0.00001 -0.00021 -0.00034 -0.00055 -3.12337 D28 0.01298 0.00003 -0.00032 0.00113 0.00082 0.01379 D29 3.14070 0.00000 -0.00031 0.00020 -0.00012 3.14058 D30 0.91756 -0.00000 -0.00175 -0.00053 -0.00228 0.91528 D31 3.03407 -0.00008 -0.00215 -0.00058 -0.00273 3.03134 D32 -1.13580 -0.00004 -0.00206 -0.00019 -0.00225 -1.13804 D33 3.04756 0.00005 -0.00139 -0.00036 -0.00175 3.04581 D34 -1.11911 -0.00003 -0.00179 -0.00041 -0.00220 -1.12131 D35 0.99420 0.00001 -0.00170 -0.00002 -0.00172 0.99249 D36 -1.14821 0.00003 -0.00155 -0.00026 -0.00181 -1.15002 D37 0.96830 -0.00005 -0.00195 -0.00031 -0.00225 0.96605 D38 3.08162 -0.00000 -0.00185 0.00008 -0.00178 3.07984 D39 -1.05283 -0.00001 -0.00063 0.00034 -0.00029 -1.05312 D40 1.07725 0.00001 -0.00097 0.00040 -0.00057 1.07668 D41 3.14074 0.00002 -0.00105 0.00086 -0.00019 3.14055 D42 3.11885 0.00002 -0.00030 0.00005 -0.00025 3.11860 D43 -1.03425 0.00004 -0.00064 0.00011 -0.00053 -1.03478 D44 1.02924 0.00004 -0.00072 0.00057 -0.00015 1.02909 D45 1.01271 -0.00008 -0.00039 -0.00060 -0.00099 1.01172 D46 -3.14040 -0.00006 -0.00072 -0.00054 -0.00127 3.14152 D47 -1.07691 -0.00006 -0.00080 -0.00008 -0.00088 -1.07779 D48 -0.01263 -0.00006 -0.00103 -0.00015 -0.00119 -0.01382 D49 -3.13871 -0.00009 -0.00110 -0.00070 -0.00181 -3.14051 D50 2.06966 -0.00001 -0.00101 0.00009 -0.00091 2.06874 D51 -1.05642 -0.00003 -0.00108 -0.00046 -0.00153 -1.05795 D52 -2.11152 0.00004 -0.00095 0.00054 -0.00042 -2.11194 D53 1.04559 0.00001 -0.00102 -0.00002 -0.00104 1.04455 D54 1.00517 -0.00005 -0.00053 0.00100 0.00047 1.00565 D55 3.10078 -0.00006 -0.00044 0.00081 0.00036 3.10114 D56 -1.09120 -0.00006 -0.00045 0.00088 0.00042 -1.09078 D57 -1.13566 0.00009 0.00033 0.00071 0.00103 -1.13463 D58 0.95994 0.00008 0.00041 0.00052 0.00092 0.96087 D59 3.05115 0.00008 0.00040 0.00059 0.00098 3.05213 D60 3.08352 -0.00001 0.00003 0.00048 0.00051 3.08402 D61 -1.10406 -0.00002 0.00011 0.00029 0.00040 -1.10366 D62 0.98714 -0.00002 0.00010 0.00036 0.00046 0.98760 D63 2.36365 0.00001 0.00064 -0.00099 -0.00035 2.36330 D64 -0.80786 0.00006 0.00214 -0.00082 0.00132 -0.80654 D65 -1.76815 -0.00006 0.00017 -0.00109 -0.00092 -1.76907 D66 1.34352 -0.00001 0.00167 -0.00093 0.00075 1.34427 D67 0.30389 -0.00002 0.00053 -0.00117 -0.00064 0.30325 D68 -2.86762 0.00003 0.00203 -0.00100 0.00103 -2.86660 D69 -0.01123 -0.00008 -0.00068 -0.00153 -0.00221 -0.01344 D70 -3.13785 -0.00005 -0.00068 -0.00053 -0.00121 -3.13906 D71 3.10284 -0.00001 -0.00009 -0.00033 -0.00041 3.10242 D72 -0.02379 0.00002 -0.00009 0.00068 0.00059 -0.02320 D73 2.86484 0.00003 -0.00009 0.00084 0.00075 2.86559 D74 -0.27845 0.00003 -0.00002 0.00070 0.00068 -0.27778 D75 -0.29249 -0.00000 -0.00009 -0.00022 -0.00031 -0.29280 D76 2.84740 -0.00000 -0.00002 -0.00036 -0.00038 2.84702 D77 3.12908 -0.00000 0.00003 -0.00013 -0.00010 3.12898 D78 -0.03205 0.00000 0.00002 -0.00009 -0.00007 -0.03212 D79 -0.01083 -0.00000 -0.00004 0.00001 -0.00003 -0.01086 D80 3.11122 0.00000 -0.00005 0.00005 -0.00000 3.11122 D81 -3.13227 0.00000 -0.00003 0.00014 0.00011 -3.13216 D82 0.00117 0.00000 -0.00002 0.00017 0.00015 0.00132 D83 0.00767 0.00000 0.00004 0.00000 0.00004 0.00771 D84 3.14110 0.00000 0.00004 0.00003 0.00008 3.14118 D85 0.00638 0.00000 0.00004 -0.00001 0.00003 0.00641 D86 3.13829 0.00000 -0.00000 0.00001 0.00001 3.13830 D87 -3.11592 -0.00000 0.00005 -0.00005 -0.00000 -3.11592 D88 0.01599 -0.00000 0.00001 -0.00003 -0.00002 0.01597 D89 3.13962 -0.00001 -0.00009 0.00004 -0.00005 3.13957 D90 0.00135 -0.00000 -0.00004 0.00001 -0.00003 0.00132 D91 0.00767 -0.00000 -0.00005 0.00001 -0.00003 0.00763 D92 -3.13060 -0.00000 0.00000 -0.00002 -0.00002 -3.13062 D93 3.14046 0.00001 0.00009 -0.00003 0.00006 3.14052 D94 0.00224 0.00000 0.00003 0.00001 0.00004 0.00228 D95 -0.00447 0.00000 0.00004 0.00000 0.00004 -0.00442 D96 3.14050 0.00000 -0.00002 0.00004 0.00002 3.14053 D97 -0.00012 -0.00000 -0.00004 -0.00001 -0.00005 -0.00017 D98 -3.13351 -0.00000 -0.00004 -0.00004 -0.00008 -3.13359 D99 3.13808 -0.00000 0.00002 -0.00004 -0.00003 3.13806 D100 0.00469 -0.00000 0.00002 -0.00007 -0.00006 0.00463 D101 -3.12740 -0.00001 0.00006 -0.00030 -0.00025 -3.12764 D102 0.01284 -0.00001 0.00001 -0.00038 -0.00037 0.01247 D103 -0.00046 0.00002 0.00012 0.00021 0.00034 -0.00012 D104 3.13978 0.00001 0.00007 0.00014 0.00021 3.14000 D105 -0.01210 0.00001 -0.00009 0.00050 0.00040 -0.01170 D106 3.12752 0.00001 -0.00006 0.00027 0.00021 3.12772 D107 -3.13865 -0.00002 -0.00016 -0.00004 -0.00020 -3.13885 D108 0.00096 -0.00002 -0.00013 -0.00026 -0.00039 0.00057 D109 3.14146 -0.00001 -0.00001 -0.00012 -0.00013 3.14132 D110 -0.00031 -0.00000 -0.00005 -0.00000 -0.00005 -0.00036 D111 0.00123 -0.00000 0.00004 -0.00005 -0.00001 0.00122 D112 -3.14054 0.00000 0.00000 0.00007 0.00008 -3.14047 D113 -3.14116 -0.00001 -0.00007 -0.00005 -0.00012 -3.14128 D114 -0.00015 0.00000 -0.00003 0.00008 0.00005 -0.00010 D115 0.00061 -0.00001 -0.00003 -0.00017 -0.00020 0.00041 D116 -3.14156 -0.00000 0.00001 -0.00004 -0.00004 3.14158 D117 -0.00012 0.00001 0.00003 0.00013 0.00016 0.00003 D118 -3.14091 0.00001 0.00005 0.00010 0.00015 -3.14075 D119 -3.14112 -0.00000 -0.00001 -0.00000 -0.00001 -3.14114 D120 0.00128 0.00000 0.00001 -0.00003 -0.00002 0.00126 D121 3.13897 0.00001 0.00008 -0.00013 -0.00005 3.13893 D122 -0.00068 0.00001 0.00005 0.00009 0.00015 -0.00053 D123 -0.00341 0.00001 0.00006 -0.00010 -0.00004 -0.00346 D124 3.14012 0.00000 0.00003 0.00012 0.00015 3.14027 Item Value Threshold Converged? Maximum Force 0.000370 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.016527 0.000006 NO RMS Displacement 0.003111 0.000004 NO Predicted change in Energy=-1.883665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965542 7.973650 6.693389 2 9 0 -2.005379 10.812285 2.790560 3 9 0 2.380302 9.362877 -0.051051 4 8 0 1.084426 8.431252 4.468457 5 7 0 1.113479 11.206361 5.095647 6 7 0 2.111626 10.934942 5.963596 7 7 0 2.703840 12.623456 4.578251 8 7 0 -0.487124 7.381520 6.491562 9 7 0 3.764008 4.205258 11.978981 10 6 0 3.038458 11.809410 5.612611 11 6 0 1.484692 12.210600 4.279274 12 6 0 -0.110913 10.438653 5.109630 13 6 0 -0.054583 9.196559 4.176902 14 6 0 -1.351266 8.340987 4.375985 15 6 0 -1.364365 7.115070 3.453238 16 6 0 -1.472811 7.892987 5.806826 17 6 0 -2.183752 7.274517 8.050502 18 6 0 -0.862863 7.031576 7.770889 19 6 0 2.981227 4.688233 11.267329 20 6 0 0.125179 6.437825 8.682399 21 6 0 -0.108400 6.370906 10.064134 22 6 0 0.821828 5.796151 10.914523 23 6 0 2.017327 5.279999 10.393283 24 6 0 2.266212 5.349287 9.015683 25 6 0 1.326410 5.923392 8.173727 26 6 0 0.064975 9.648611 2.725313 27 6 0 1.181809 9.293389 1.967106 28 6 0 1.293203 9.721085 0.652657 29 6 0 0.325234 10.502800 0.040939 30 6 0 -0.793618 10.864629 0.784754 31 6 0 -0.902683 10.436659 2.098047 32 1 0 3.988178 11.864831 6.127644 33 1 0 0.843584 12.605507 3.503521 34 1 0 0.913759 7.996059 5.326524 35 1 0 -2.211593 8.973564 4.140133 36 1 0 -2.734353 7.064245 8.956140 37 1 0 -1.017694 6.787492 10.485044 38 1 0 0.633899 5.751649 11.981873 39 1 0 3.191273 4.950965 8.612761 40 1 0 1.514773 5.970727 7.107060 41 1 0 1.957969 8.684418 2.413278 42 1 0 0.446670 10.818461 -0.989113 43 1 0 -1.583218 11.474005 0.359007 44 1 0 -0.938957 11.090848 4.826891 45 1 0 -0.259574 10.114473 6.141117 46 1 0 -0.480605 6.498424 3.632154 47 1 0 -2.256116 6.509946 3.636117 48 1 0 -1.368284 7.422470 2.404667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920553 0.000000 3 F 8.717538 5.423074 0.000000 4 O 4.643486 4.246357 4.793034 0.000000 5 N 5.444411 3.898204 5.611753 2.845249 0.000000 6 N 5.922794 5.199321 6.222504 3.091770 1.350297 7 N 7.631278 5.352843 5.671551 4.495456 2.192055 8 N 2.556152 5.269978 7.413075 2.768512 4.374919 9 N 9.350139 12.702980 13.161965 9.024807 10.169613 10 C 7.206188 5.865025 6.204495 4.066851 2.082418 11 C 6.601839 4.043779 5.259597 3.805190 1.346387 12 C 4.090653 3.017729 5.830616 2.422725 1.445236 13 C 4.037561 2.887580 4.881794 1.402869 2.499553 14 C 2.848014 3.008115 5.879414 2.439117 3.847499 15 C 3.714769 3.810439 5.599572 2.959659 5.057260 16 C 1.738029 4.231288 7.163922 2.936056 4.262995 17 C 1.715150 6.341499 9.530320 4.984984 5.921343 18 C 2.543574 6.356319 8.782701 4.081310 5.337760 19 C 8.190174 11.585589 12.260470 7.989537 9.168650 20 C 3.983400 7.641266 9.482334 4.759329 6.048178 21 C 4.700422 8.730936 10.838011 6.081074 7.039920 22 C 6.074837 9.957584 11.635901 6.968823 7.950771 23 C 6.765645 10.226913 11.219882 6.775269 8.000229 24 C 6.296951 9.318959 9.916027 5.618932 7.141484 25 C 4.981547 7.998786 8.977066 4.480730 6.117980 26 C 5.266418 2.375870 3.626373 2.357922 3.023976 27 C 6.424950 3.625368 2.348227 2.647550 3.667683 28 C 7.594793 4.079460 1.343615 4.033310 4.688124 29 C 7.840976 3.617728 2.351848 4.946776 5.163952 30 C 6.927264 2.344006 3.609376 4.797712 4.726266 31 C 5.607047 1.355216 4.068122 3.686339 3.693637 32 H 7.988465 6.940223 6.857209 4.793135 3.124499 33 H 6.792555 3.441010 5.050855 4.291097 2.136661 34 H 4.113126 4.783682 5.739098 0.977138 3.224784 35 H 2.843832 2.290146 6.229212 3.356432 4.117583 36 H 2.449594 7.252144 10.610038 6.049057 6.845900 37 H 4.424673 8.739540 11.366102 6.581807 7.287929 38 H 6.772099 10.819245 12.683933 7.989660 8.797954 39 H 7.122288 9.760036 9.756243 5.807449 7.471098 40 H 4.925043 7.379995 7.968336 3.633402 5.623050 41 H 6.562431 4.514232 2.590673 2.247428 3.777362 42 H 8.874513 4.505387 2.595692 5.990874 6.133466 43 H 7.368019 2.555102 4.509378 5.767343 5.457065 44 H 4.160263 2.315490 6.147982 3.360953 2.073178 45 H 3.494337 3.842006 6.773240 2.727152 2.042180 46 H 4.209793 4.652162 5.473196 2.623842 5.181465 47 H 3.463037 4.391806 6.575012 3.942515 5.961603 48 H 4.609574 3.470684 4.883403 3.360455 5.264822 6 7 8 9 10 6 N 0.000000 7 N 2.262957 0.000000 8 N 4.433853 6.428133 0.000000 9 N 9.176266 11.258810 7.633644 0.000000 10 C 1.321704 1.358138 5.727869 9.943852 0.000000 11 C 2.203926 1.321424 5.665887 11.338706 2.086368 12 C 2.432127 3.602577 3.375993 10.052771 3.471383 13 C 3.302532 4.417420 2.973064 10.018341 4.295946 14 C 4.608767 5.901215 2.478504 10.053646 5.729648 15 C 5.742459 6.939615 3.173635 10.366074 6.788562 16 C 4.703856 6.428931 1.304623 8.894892 5.977260 17 C 6.016990 8.034689 2.306576 7.760743 7.333488 18 C 5.229738 7.360940 1.378521 6.863238 6.534996 19 C 8.240580 10.382122 6.487773 1.162952 9.093419 20 C 5.618000 7.858470 2.462771 5.393782 6.838473 21 C 6.524826 8.780545 3.732029 4.832413 7.700395 22 C 7.251375 9.502758 4.877432 3.510047 8.317632 23 C 7.183968 9.392138 5.090392 2.592373 8.156638 24 C 6.366999 8.532048 4.252295 3.511884 7.342374 25 C 5.533252 7.727588 2.871362 4.834648 6.643465 26 C 4.041028 4.387106 4.430479 11.355320 4.674093 27 C 4.419410 4.497111 5.187608 11.523648 4.802834 28 C 5.509023 5.081727 6.537273 12.838023 5.657576 29 C 6.201275 5.544561 7.211993 13.928425 6.333431 30 C 5.938501 5.451267 6.692805 13.799633 6.235834 31 C 4.927151 4.892903 5.367451 12.579396 5.456115 32 H 2.100726 2.150733 6.345143 9.641444 1.081803 33 H 3.232753 2.148469 6.163539 12.285214 3.146348 34 H 3.236939 5.017679 1.922874 8.170023 4.374681 35 H 5.085494 6.138008 3.322291 10.949524 6.145994 36 H 6.886301 8.924387 3.350351 7.716221 8.186643 37 H 6.887487 9.099368 4.072134 5.635996 8.087808 38 H 8.078977 10.311159 5.835811 3.491262 9.112950 39 H 6.632623 8.682279 4.892615 3.495073 7.487490 40 H 5.129052 7.215785 2.525226 5.649030 6.216527 41 H 4.206332 4.556255 4.930357 10.715751 4.600953 42 H 7.150231 6.272828 8.285229 14.930192 7.161153 43 H 6.734529 6.123898 7.453729 14.712283 7.005194 44 H 3.259212 3.959884 4.090770 10.985518 4.117465 45 H 2.515407 4.185614 2.764710 9.229771 3.745550 46 H 5.642515 6.967912 2.992676 9.640791 6.671775 47 H 6.638894 7.928668 3.470236 10.543095 7.747474 48 H 6.092061 6.953914 4.181008 11.329534 6.996822 11 12 13 14 15 11 C 0.000000 12 C 2.524924 0.000000 13 C 3.385896 1.554334 0.000000 14 C 4.798532 2.544978 1.566213 0.000000 15 C 5.896090 3.919309 2.563555 1.534440 0.000000 16 C 5.451791 2.970062 2.523356 1.504255 2.481188 17 C 7.214191 4.791362 4.819998 3.915669 4.672435 18 C 6.672681 4.388155 4.272846 3.671303 4.347481 19 C 10.375862 8.974737 8.933941 8.922092 9.264649 20 C 7.386522 5.369082 5.286060 4.934279 5.479190 21 C 8.372847 6.410435 6.530445 6.146622 6.770168 22 C 9.252625 7.491303 7.597790 7.345135 7.886049 23 C 9.257323 7.684927 7.633849 7.544861 7.935210 24 C 8.373885 6.841756 6.603136 6.600243 6.873127 25 C 7.397350 5.642886 5.347464 5.238086 5.562678 26 C 3.315747 2.517950 1.525043 2.537782 2.998619 27 C 3.734699 3.585836 2.534016 3.623015 3.665605 28 C 4.403034 4.727691 3.809456 4.770855 4.658029 29 C 4.714277 5.087826 4.353931 5.126082 5.096591 30 C 4.383378 4.399102 3.851661 4.424554 4.637429 31 C 3.688384 3.113926 2.564909 3.127630 3.616994 32 H 3.131049 4.457901 5.221972 6.632906 7.639528 33 H 1.081094 2.861103 3.589022 4.874905 5.917979 34 H 4.380074 2.657680 1.923673 2.480491 3.078180 35 H 4.915311 2.738479 2.168817 1.093592 2.154906 36 H 8.133781 5.750192 5.879545 4.951850 5.671101 37 H 8.612991 6.561120 6.820839 6.312306 7.047963 38 H 10.088207 8.351675 8.559147 8.276175 8.865077 39 H 8.625185 7.300074 6.945322 7.076523 7.215114 40 H 6.850787 5.157029 4.631922 4.614226 4.790551 41 H 4.017448 3.824648 2.724523 3.862797 3.818674 42 H 5.547201 6.135945 5.437787 6.176951 6.060481 43 H 5.032210 5.080163 4.701043 5.099580 5.349998 44 H 2.725399 1.091310 2.189277 2.816922 4.227849 45 H 3.301919 1.091401 2.177780 2.729969 4.176323 46 H 6.075369 4.224335 2.785350 2.169417 1.092380 47 H 6.848704 4.712523 3.515264 2.172296 1.093087 48 H 5.880460 4.242071 2.830904 2.174870 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433520 0.000000 18 C 2.229710 1.371842 0.000000 19 C 7.741188 6.611645 5.700296 0.000000 20 C 3.597219 2.535844 1.469563 4.230833 0.000000 21 C 4.722607 3.029573 2.502932 3.718180 1.402936 22 C 5.979185 4.407005 3.774506 2.452541 2.424757 23 C 6.328061 5.207282 4.270886 1.429422 2.801412 24 C 5.545040 4.943710 3.764402 2.453192 2.424875 25 C 4.161389 3.763237 2.486617 3.719464 1.402264 26 C 3.865583 6.249059 5.759132 10.299316 6.767543 27 C 4.873560 7.239513 6.555942 10.532783 7.373321 28 C 6.128478 8.532469 7.908939 11.868037 8.753333 29 C 6.579479 8.992770 8.556466 12.918797 9.551904 30 C 5.874791 8.222680 7.968888 12.738983 9.100196 31 C 4.533250 6.860904 6.616443 11.498038 7.771799 32 H 6.760242 7.928498 7.042245 8.884474 7.134559 33 H 5.734000 7.632776 7.224341 11.292894 8.085616 34 H 2.436603 4.187512 3.171993 7.106990 3.783100 35 H 2.119271 4.263627 4.332757 9.804405 5.702863 36 H 3.492346 1.080536 2.215482 6.607184 2.940112 37 H 4.828558 2.742969 2.729503 4.583691 2.162858 38 H 6.866932 5.070894 4.648752 2.674205 3.408249 39 H 6.187281 5.882680 4.633973 2.675795 3.408304 40 H 3.783035 4.033489 2.686861 4.593812 2.151940 41 H 4.890070 7.135823 6.276383 9.767844 6.907110 42 H 7.643795 10.059488 9.632913 13.936429 10.622216 43 H 6.520323 8.783817 8.671222 13.633501 9.877276 44 H 3.386974 5.148356 5.015038 9.891439 6.135792 45 H 2.553174 3.926011 3.538979 8.137869 4.485965 46 H 2.767395 4.798418 4.190405 8.576536 5.086808 47 H 2.690417 4.480691 4.394268 9.433122 5.580387 48 H 3.436131 5.706341 5.404127 10.244075 6.527624 21 22 23 24 25 21 C 0.000000 22 C 1.385218 0.000000 23 C 2.411873 1.402613 0.000000 24 C 2.789577 2.427248 1.401616 0.000000 25 C 2.415075 2.789760 2.412001 1.386260 0.000000 26 C 8.039384 9.081709 9.038485 7.930851 6.719650 27 C 8.704447 9.613352 9.370477 8.149497 7.063988 28 C 10.087819 10.996964 10.729744 9.486811 8.425561 29 C 10.850116 11.858920 11.718014 10.529583 9.386989 30 C 10.332955 11.441650 11.463565 10.369655 9.138231 31 C 8.978851 10.111306 10.194535 9.152974 7.890014 32 H 7.903234 8.352776 8.089496 7.332002 6.824380 33 H 9.100449 10.064331 10.124701 9.222827 8.166677 34 H 5.111837 6.006146 5.853793 4.737555 3.545814 35 H 6.803751 8.074030 8.404051 7.546993 6.171782 36 H 2.933257 4.253204 5.275166 5.286802 4.289931 37 H 1.085138 2.133319 3.390031 3.874467 3.403480 38 H 2.147606 1.084681 2.158690 3.409490 3.874408 39 H 3.874346 3.409798 2.157932 1.084778 2.148507 40 H 3.396928 3.873942 3.395427 2.143289 1.084204 41 H 8.255774 9.050087 8.676063 7.403368 6.419105 42 H 11.927410 12.925204 12.755409 11.546365 10.425607 43 H 11.063733 12.224614 12.329490 11.281326 10.017239 44 H 7.099042 8.257933 8.572649 7.796449 6.560168 45 H 5.424685 6.527078 6.829153 6.111442 4.920569 46 H 6.444001 7.431179 7.310067 6.152065 4.921569 47 H 6.778747 7.934635 8.089151 7.123083 5.811062 48 H 7.833296 8.936395 8.937031 7.823885 6.541457 26 27 28 29 30 26 C 0.000000 27 C 1.395843 0.000000 28 C 2.410332 1.386762 0.000000 29 C 2.828999 2.430332 1.386449 0.000000 30 C 2.445741 2.787304 2.383267 1.391406 0.000000 31 C 1.396726 2.381033 2.724539 2.396632 1.385565 32 H 5.646150 5.638980 6.467922 7.233274 7.239644 33 H 3.155167 3.666756 4.080377 4.084059 3.619777 34 H 3.196508 3.611177 4.996471 5.879415 5.636621 35 H 2.764085 4.042216 5.000487 5.057415 4.104308 36 H 7.303314 8.315769 9.603533 10.033223 9.218510 37 H 8.340959 9.147273 10.517702 11.166302 10.524680 38 H 10.059518 10.636714 12.022572 12.855140 12.391765 39 H 8.154978 8.188976 9.472063 10.607223 10.589073 40 H 5.901564 6.129443 7.468173 8.478488 8.321689 41 H 2.147198 1.082746 2.148576 3.405925 3.869966 42 H 3.912953 3.406685 2.148548 1.084157 2.164960 43 H 3.412917 3.871232 3.381235 2.164854 1.084466 44 H 2.739445 3.988343 4.927780 4.984909 4.051070 45 H 3.462669 4.491562 5.717435 6.140437 5.434939 46 H 3.323206 3.653469 4.733851 5.438863 5.222012 47 H 4.008521 4.727840 5.640045 5.960835 5.406702 48 H 2.666974 3.192925 3.928955 4.235994 3.847443 31 32 33 34 35 31 C 0.000000 32 H 6.495987 0.000000 33 H 3.119088 4.162102 0.000000 34 H 4.436108 5.006120 4.957346 0.000000 35 H 2.832668 7.123677 4.788569 3.482939 0.000000 36 H 7.858858 8.731463 8.557937 5.229830 5.206986 37 H 9.147205 8.356139 9.276601 5.639280 6.816318 38 H 11.045380 9.104624 10.904210 7.029180 8.942620 39 H 9.449593 7.390021 9.497789 5.025836 8.085584 40 H 7.132942 6.466641 7.579994 2.762879 5.630763 41 H 3.369428 5.294647 4.219648 3.170365 4.522265 42 H 3.390735 8.017817 4.851272 6.933354 6.064583 43 H 2.136229 8.029344 4.130089 6.557989 4.576459 44 H 2.806398 5.154383 2.687556 3.641416 2.564007 45 H 4.106556 4.594271 3.791981 2.554985 3.019269 46 H 4.247508 7.415916 6.250319 2.656699 3.062789 47 H 4.429053 8.594981 6.839707 3.887687 2.515040 48 H 3.065312 7.892199 5.741404 3.751530 2.475662 36 37 38 39 40 36 H 0.000000 37 H 2.315395 0.000000 38 H 4.714137 2.457891 0.000000 39 H 6.300548 4.959201 4.304900 0.000000 40 H 4.761297 4.300147 4.958602 2.473399 0.000000 41 H 8.212910 8.809444 10.095162 7.341206 5.439865 42 H 11.095995 12.249463 13.926741 11.582588 9.496810 43 H 9.730458 11.172280 13.143515 11.552933 9.242285 44 H 6.040504 7.109133 9.065026 8.312026 6.118464 45 H 4.832472 5.523880 7.344860 6.684249 4.609987 46 H 5.808989 6.879979 8.456807 6.378383 4.041654 47 H 5.370159 6.965523 8.864471 7.541316 5.153427 48 H 6.701960 8.112866 9.925888 8.089396 5.703690 41 42 43 44 45 41 H 0.000000 42 H 4.291204 0.000000 43 H 4.953971 2.523412 0.000000 44 H 4.473099 5.984986 4.530328 0.000000 45 H 4.567202 7.199622 6.085487 1.772586 0.000000 46 H 3.494406 6.393643 6.056868 4.767372 4.406762 47 H 4.897159 6.874671 5.986161 4.912994 4.822221 48 H 3.557604 5.132695 4.543771 4.416841 4.736789 46 47 48 46 H 0.000000 47 H 1.775552 0.000000 48 H 1.774418 1.771275 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297082 0.0722272 0.0655058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2318402923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000043 -0.000490 0.000712 Rot= 1.000000 0.000015 -0.000012 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2431 2219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3527 3449. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521026 A.U. after 8 cycles NFock= 8 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 -0.000075497 -0.000032148 -0.000005242 2 9 0.000018980 -0.000006341 -0.000000183 3 9 0.000023949 -0.000009001 -0.000007559 4 8 0.000007177 -0.000067411 0.000118536 5 7 0.000055297 0.000073473 -0.000014303 6 7 0.000007702 -0.000049974 0.000060035 7 7 0.000006224 0.000047754 -0.000039330 8 7 -0.000032958 -0.000006261 -0.000048743 9 7 0.000039752 0.000012009 0.000024845 10 6 -0.000085174 -0.000035099 -0.000023944 11 6 0.000031870 -0.000004534 -0.000004057 12 6 -0.000015817 -0.000042438 0.000005675 13 6 -0.000019106 0.000039517 -0.000012794 14 6 -0.000080719 0.000029514 0.000003464 15 6 0.000026565 0.000007000 -0.000008405 16 6 0.000151601 0.000023985 0.000009936 17 6 0.000009357 0.000046322 0.000009878 18 6 -0.000017833 -0.000019948 -0.000008687 19 6 -0.000072227 -0.000029938 -0.000048031 20 6 -0.000032580 0.000002551 0.000015264 21 6 -0.000011714 -0.000000790 0.000021242 22 6 -0.000011584 0.000005388 0.000029923 23 6 0.000017967 0.000018263 0.000007267 24 6 0.000027503 -0.000003740 -0.000024492 25 6 0.000052795 -0.000021719 -0.000010251 26 6 -0.000014654 0.000015638 0.000023332 27 6 0.000001316 0.000005769 -0.000008508 28 6 -0.000006714 -0.000002324 0.000026408 29 6 -0.000030747 0.000014413 0.000002033 30 6 0.000011597 0.000003356 -0.000026980 31 6 0.000005458 -0.000020125 0.000026827 32 1 -0.000007060 -0.000002920 -0.000002091 33 1 0.000004023 0.000008532 0.000014360 34 1 0.000025191 0.000031186 -0.000085511 35 1 -0.000011537 -0.000036832 0.000004966 36 1 0.000009726 0.000008251 0.000007539 37 1 0.000005476 -0.000008244 0.000003681 38 1 -0.000010440 0.000004753 -0.000002287 39 1 -0.000000240 -0.000000260 -0.000008386 40 1 -0.000002761 0.000001967 0.000003022 41 1 0.000006463 -0.000003600 -0.000011600 42 1 -0.000002205 0.000002916 -0.000002871 43 1 0.000001319 0.000000942 0.000002306 44 1 0.000005030 -0.000006938 0.000004869 45 1 -0.000003065 0.000000992 -0.000016752 46 1 -0.000007532 -0.000005732 -0.000001026 47 1 0.000001606 0.000010428 0.000000853 48 1 -0.000001782 0.000001397 -0.000004229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151601 RMS 0.000030548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093319 RMS 0.000017367 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= -1.74D-06 DEPred=-1.88D-06 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 1.1238D-01 3.0027D-02 Trust test= 9.26D-01 RLast= 1.00D-02 DXMaxT set to 6.68D-02 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00250 0.00289 0.00314 0.00735 0.00918 Eigenvalues --- 0.00949 0.01158 0.01274 0.01554 0.01616 Eigenvalues --- 0.01791 0.01864 0.02047 0.02061 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 --- 0.02230 0.02237 0.02244 0.02256 0.02260 Eigenvalues --- 0.02358 0.02448 0.02492 0.02512 0.03030 Eigenvalues --- 0.03903 0.04467 0.04791 0.05049 0.05394 Eigenvalues --- 0.05581 0.05602 0.05691 0.05932 0.06212 Eigenvalues --- 0.06924 0.08088 0.08358 0.09603 0.12706 Eigenvalues --- 0.15204 0.15741 0.15962 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16019 0.16112 0.16604 0.18112 Eigenvalues --- 0.18910 0.19663 0.20678 0.22010 0.22039 Eigenvalues --- 0.22369 0.22881 0.23160 0.23422 0.23605 Eigenvalues --- 0.23970 0.24059 0.24633 0.24957 0.24981 Eigenvalues --- 0.25005 0.25020 0.25103 0.25724 0.25850 Eigenvalues --- 0.27127 0.27477 0.29044 0.29834 0.30105 Eigenvalues --- 0.30912 0.32594 0.33324 0.34391 0.34441 Eigenvalues --- 0.34524 0.34591 0.34626 0.34799 0.35327 Eigenvalues --- 0.35412 0.35418 0.35450 0.35484 0.35491 Eigenvalues --- 0.35667 0.35799 0.35840 0.35933 0.36088 Eigenvalues --- 0.38590 0.38865 0.40890 0.41620 0.42342 Eigenvalues --- 0.42850 0.43092 0.45364 0.45468 0.46462 Eigenvalues --- 0.46616 0.46767 0.46874 0.47377 0.47640 Eigenvalues --- 0.47809 0.48014 0.48536 0.50810 0.52044 Eigenvalues --- 0.52368 0.53913 0.54186 0.56693 0.59202 Eigenvalues --- 0.63216 0.63562 1.25916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.59981265D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99793 -0.00040 0.68494 -0.30213 -0.32565 RFO-DIIS coefs: -0.02876 0.01308 -0.02304 -0.01028 -0.00571 Iteration 1 RMS(Cart)= 0.00093268 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28440 0.00005 -0.00007 0.00020 0.00013 3.28453 R2 3.24116 0.00000 -0.00003 0.00003 0.00000 3.24117 R3 2.56099 -0.00002 0.00003 -0.00002 0.00000 2.56099 R4 2.53906 0.00003 -0.00006 0.00004 -0.00003 2.53904 R5 2.65104 0.00005 0.00003 0.00000 0.00003 2.65107 R6 1.84652 -0.00009 0.00007 -0.00024 -0.00017 1.84635 R7 2.55169 -0.00001 -0.00005 0.00001 -0.00004 2.55165 R8 2.54430 0.00001 0.00007 0.00001 0.00008 2.54439 R9 2.73110 0.00003 0.00001 0.00005 0.00006 2.73116 R10 2.49766 -0.00002 0.00001 -0.00003 -0.00002 2.49763 R11 2.56651 0.00003 0.00002 0.00003 0.00005 2.56656 R12 2.49713 -0.00004 -0.00004 -0.00004 -0.00008 2.49705 R13 2.46538 -0.00004 0.00006 -0.00008 -0.00003 2.46535 R14 2.60503 0.00002 -0.00004 0.00007 0.00003 2.60506 R15 2.19766 0.00004 0.00001 0.00002 0.00003 2.19769 R16 2.04431 -0.00001 -0.00001 -0.00001 -0.00002 2.04429 R17 2.04297 -0.00001 -0.00001 -0.00002 -0.00003 2.04294 R18 2.93727 -0.00002 0.00014 -0.00011 0.00003 2.93729 R19 2.06228 -0.00001 -0.00004 -0.00000 -0.00004 2.06223 R20 2.06245 -0.00002 -0.00001 -0.00004 -0.00005 2.06240 R21 2.95971 0.00001 0.00023 -0.00008 0.00015 2.95986 R22 2.88191 -0.00002 0.00018 -0.00014 0.00004 2.88195 R23 2.89967 -0.00000 0.00002 -0.00002 -0.00001 2.89967 R24 2.84263 -0.00002 -0.00003 0.00000 -0.00002 2.84261 R25 2.06659 -0.00001 -0.00005 -0.00001 -0.00007 2.06652 R26 2.06430 -0.00000 0.00000 -0.00001 -0.00000 2.06430 R27 2.06563 -0.00001 -0.00003 -0.00001 -0.00004 2.06559 R28 2.06492 0.00000 -0.00000 0.00003 0.00003 2.06495 R29 2.59241 0.00000 0.00003 -0.00001 0.00001 2.59242 R30 2.04192 -0.00000 0.00000 0.00000 0.00001 2.04192 R31 2.77707 0.00002 0.00001 0.00004 0.00004 2.77712 R32 2.70122 -0.00003 -0.00005 -0.00004 -0.00010 2.70112 R33 2.65116 0.00002 0.00005 0.00004 0.00009 2.65125 R34 2.64989 0.00005 0.00005 0.00010 0.00015 2.65005 R35 2.61768 -0.00001 -0.00003 -0.00003 -0.00005 2.61763 R36 2.05061 -0.00001 -0.00001 -0.00001 -0.00002 2.05059 R37 2.65055 0.00003 0.00006 0.00005 0.00012 2.65067 R38 2.04975 -0.00000 0.00000 0.00001 0.00001 2.04976 R39 2.64867 0.00002 0.00003 0.00004 0.00007 2.64874 R40 2.61965 -0.00001 -0.00002 -0.00004 -0.00006 2.61959 R41 2.04993 0.00000 0.00001 0.00001 0.00002 2.04996 R42 2.04885 -0.00000 -0.00001 -0.00000 -0.00001 2.04884 R43 2.63776 0.00001 0.00001 0.00002 0.00003 2.63779 R44 2.63943 -0.00003 0.00004 -0.00008 -0.00004 2.63939 R45 2.62060 -0.00001 0.00003 -0.00001 0.00002 2.62062 R46 2.04609 0.00000 0.00000 0.00001 0.00001 2.04610 R47 2.62001 0.00002 0.00002 0.00005 0.00007 2.62007 R48 2.62938 -0.00002 -0.00002 -0.00003 -0.00005 2.62933 R49 2.04876 0.00000 0.00001 0.00000 0.00002 2.04878 R50 2.61834 0.00002 -0.00001 0.00002 0.00001 2.61835 R51 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 A1 1.56401 -0.00002 -0.00002 0.00000 -0.00002 1.56399 A2 1.85840 0.00002 0.00040 -0.00024 0.00015 1.85856 A3 1.91332 0.00004 -0.00002 0.00011 0.00009 1.91341 A4 2.10977 -0.00006 0.00006 -0.00023 -0.00017 2.10960 A5 2.25965 0.00002 -0.00002 0.00011 0.00008 2.25974 A6 1.78716 -0.00006 0.00002 -0.00019 -0.00017 1.78699 A7 1.78478 -0.00004 -0.00000 -0.00012 -0.00012 1.78467 A8 1.96132 -0.00001 -0.00008 0.00002 -0.00006 1.96126 A9 2.01091 0.00007 -0.00001 0.00020 0.00019 2.01110 A10 2.12127 -0.00004 -0.00001 -0.00011 -0.00012 2.12115 A11 2.15098 -0.00003 0.00002 -0.00009 -0.00007 2.15091 A12 1.92860 0.00000 0.00001 0.00000 0.00001 1.92861 A13 2.14605 0.00000 -0.00007 0.00005 -0.00002 2.14603 A14 2.20849 -0.00001 0.00007 -0.00006 0.00001 2.20850 A15 1.96924 0.00000 0.00005 -0.00000 0.00005 1.96929 A16 1.89954 0.00000 0.00007 0.00008 0.00015 1.89968 A17 1.85701 0.00000 0.00008 -0.00004 0.00005 1.85706 A18 1.92794 0.00000 -0.00007 0.00007 -0.00000 1.92794 A19 1.91210 -0.00001 -0.00002 -0.00012 -0.00013 1.91196 A20 1.89549 -0.00000 -0.00012 0.00000 -0.00011 1.89538 A21 1.91841 -0.00000 -0.00004 0.00006 0.00002 1.91843 A22 1.92599 -0.00001 0.00003 -0.00011 -0.00008 1.92590 A23 1.87116 0.00001 0.00013 -0.00004 0.00009 1.87125 A24 1.90737 0.00000 0.00003 -0.00000 0.00003 1.90739 A25 1.91468 -0.00000 -0.00012 0.00009 -0.00004 1.91464 A26 1.92604 0.00000 -0.00002 0.00001 -0.00001 1.92603 A27 1.94664 -0.00001 -0.00003 -0.00015 -0.00018 1.94647 A28 1.92890 -0.00005 -0.00010 -0.00019 -0.00029 1.92860 A29 1.88380 0.00003 0.00012 0.00026 0.00037 1.88417 A30 1.91068 0.00004 0.00012 0.00008 0.00021 1.91089 A31 1.90258 -0.00002 0.00001 -0.00008 -0.00007 1.90250 A32 1.89004 -0.00000 -0.00012 0.00009 -0.00003 1.89001 A33 1.92367 0.00001 0.00002 0.00002 0.00005 1.92372 A34 1.92691 -0.00001 0.00001 -0.00009 -0.00009 1.92682 A35 1.93087 0.00000 -0.00004 0.00006 0.00002 1.93089 A36 1.89664 -0.00000 0.00002 -0.00001 0.00001 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-1.10305 D62 0.98760 0.00000 0.00005 0.00051 0.00056 0.98816 D63 2.36330 0.00001 -0.00079 -0.00017 -0.00096 2.36234 D64 -0.80654 0.00000 -0.00032 -0.00039 -0.00072 -0.80726 D65 -1.76907 -0.00001 -0.00080 -0.00044 -0.00124 -1.77031 D66 1.34427 -0.00001 -0.00034 -0.00065 -0.00100 1.34327 D67 0.30325 -0.00001 -0.00080 -0.00043 -0.00123 0.30202 D68 -2.86660 -0.00001 -0.00034 -0.00065 -0.00098 -2.86758 D69 -0.01344 0.00002 -0.00013 0.00079 0.00067 -0.01277 D70 -3.13906 0.00002 -0.00014 0.00050 0.00036 -3.13870 D71 3.10242 0.00001 -0.00006 0.00033 0.00026 3.10268 D72 -0.02320 -0.00000 -0.00008 0.00004 -0.00004 -0.02324 D73 2.86559 0.00000 0.00036 0.00034 0.00069 2.86628 D74 -0.27778 0.00000 0.00037 0.00040 0.00077 -0.27701 D75 -0.29280 0.00001 0.00037 0.00064 0.00101 -0.29179 D76 2.84702 0.00001 0.00038 0.00071 0.00109 2.84811 D77 3.12898 0.00000 0.00001 0.00002 0.00003 3.12901 D78 -0.03212 0.00000 0.00006 0.00007 0.00013 -0.03199 D79 -0.01086 -0.00000 -0.00000 -0.00004 -0.00004 -0.01090 D80 3.11122 0.00000 0.00005 0.00000 0.00006 3.11128 D81 -3.13216 -0.00000 -0.00002 -0.00003 -0.00004 -3.13220 D82 0.00132 -0.00000 -0.00004 0.00001 -0.00003 0.00129 D83 0.00771 0.00000 -0.00001 0.00004 0.00003 0.00774 D84 3.14118 0.00000 -0.00003 0.00008 0.00005 3.14123 D85 0.00641 -0.00000 0.00002 -0.00001 0.00001 0.00642 D86 3.13830 0.00000 0.00003 0.00004 0.00007 3.13837 D87 -3.11592 -0.00000 -0.00003 -0.00006 -0.00009 -3.11601 D88 0.01597 -0.00000 -0.00002 -0.00001 -0.00003 0.01594 D89 3.13957 0.00000 -0.00002 0.00010 0.00008 3.13965 D90 0.00132 0.00000 -0.00003 0.00007 0.00003 0.00136 D91 0.00763 0.00000 -0.00003 0.00005 0.00002 0.00765 D92 -3.13062 0.00000 -0.00004 0.00002 -0.00002 -3.13064 D93 3.14052 -0.00000 0.00001 -0.00011 -0.00009 3.14043 D94 0.00228 -0.00000 0.00001 -0.00004 -0.00004 0.00224 D95 -0.00442 -0.00000 0.00002 -0.00007 -0.00005 -0.00447 D96 3.14053 -0.00000 0.00002 -0.00001 0.00000 3.14053 D97 -0.00017 0.00000 -0.00000 0.00002 0.00002 -0.00015 D98 -3.13359 0.00000 0.00002 -0.00002 -0.00000 -3.13359 D99 3.13806 -0.00000 0.00000 -0.00004 -0.00004 3.13802 D100 0.00463 -0.00000 0.00003 -0.00008 -0.00005 0.00458 D101 -3.12764 -0.00000 -0.00003 -0.00017 -0.00019 -3.12784 D102 0.01247 0.00000 0.00002 -0.00014 -0.00012 0.01235 D103 -0.00012 0.00000 0.00008 0.00007 0.00015 0.00002 D104 3.14000 0.00000 0.00012 0.00010 0.00022 3.14022 D105 -0.01170 0.00000 0.00011 0.00025 0.00035 -0.01135 D106 3.12772 0.00000 -0.00001 0.00017 0.00016 3.12789 D107 -3.13885 0.00000 -0.00000 0.00000 0.00000 -3.13885 D108 0.00057 0.00000 -0.00012 -0.00007 -0.00019 0.00038 D109 3.14132 0.00000 0.00000 -0.00002 -0.00002 3.14131 D110 -0.00036 -0.00000 -0.00000 -0.00003 -0.00003 -0.00039 D111 0.00122 -0.00000 -0.00004 -0.00005 -0.00009 0.00113 D112 -3.14047 -0.00000 -0.00005 -0.00006 -0.00010 -3.14057 D113 -3.14128 0.00000 -0.00005 -0.00002 -0.00007 -3.14135 D114 -0.00010 -0.00000 -0.00002 0.00001 -0.00001 -0.00011 D115 0.00041 0.00000 -0.00004 -0.00002 -0.00005 0.00035 D116 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14159 D117 0.00003 -0.00000 0.00000 0.00001 0.00002 0.00005 D118 -3.14075 -0.00000 0.00001 0.00000 0.00002 -3.14073 D119 -3.14114 -0.00000 -0.00003 -0.00001 -0.00004 -3.14118 D120 0.00126 -0.00000 -0.00001 -0.00002 -0.00004 0.00122 D121 3.13893 -0.00000 -0.00004 -0.00004 -0.00008 3.13885 D122 -0.00053 0.00000 0.00008 0.00003 0.00011 -0.00042 D123 -0.00346 -0.00000 -0.00005 -0.00003 -0.00008 -0.00354 D124 3.14027 0.00000 0.00007 0.00004 0.00011 3.14038 Item Value Threshold Converged? Maximum Force 0.000093 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.006144 0.000006 NO RMS Displacement 0.000933 0.000004 NO Predicted change in Energy=-2.715322D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965313 7.974657 6.693450 2 9 0 -2.005655 10.811598 2.790360 3 9 0 2.380342 9.363292 -0.051260 4 8 0 1.084277 8.431010 4.468410 5 7 0 1.113275 11.205890 5.096264 6 7 0 2.111171 10.933397 5.964132 7 7 0 2.703883 12.623292 4.580445 8 7 0 -0.487254 7.380916 6.490988 9 7 0 3.764411 4.206001 11.978497 10 6 0 3.038116 11.808087 5.614050 11 6 0 1.484733 12.210955 4.280948 12 6 0 -0.111274 10.438362 5.109507 13 6 0 -0.054708 9.196321 4.176697 14 6 0 -1.351402 8.340560 4.375522 15 6 0 -1.363871 7.114647 3.452768 16 6 0 -1.472835 7.892793 5.806432 17 6 0 -2.183240 7.276514 8.050912 18 6 0 -0.862740 7.032108 7.770716 19 6 0 2.981221 4.688292 11.266806 20 6 0 0.125274 6.438221 8.682204 21 6 0 -0.108111 6.371640 10.064036 22 6 0 0.822100 5.796797 10.914338 23 6 0 2.017396 5.280228 10.392876 24 6 0 2.266160 5.349199 9.015202 25 6 0 1.326354 5.923387 8.173355 26 6 0 0.064985 9.648539 2.725148 27 6 0 1.181886 9.293550 1.966905 28 6 0 1.293178 9.721262 0.652440 29 6 0 0.324976 10.502761 0.040738 30 6 0 -0.793966 10.864267 0.784525 31 6 0 -0.902895 10.436218 2.097810 32 1 0 3.987770 11.862796 6.129259 33 1 0 0.843736 12.606790 3.505598 34 1 0 0.913586 7.995675 5.326296 35 1 0 -2.211972 8.972695 4.139533 36 1 0 -2.733483 7.067496 8.957063 37 1 0 -1.017230 6.788451 10.485075 38 1 0 0.634274 5.752513 11.981720 39 1 0 3.191038 4.950558 8.612141 40 1 0 1.514535 5.970518 7.106653 41 1 0 1.958167 8.684684 2.413021 42 1 0 0.446327 10.818446 -0.989326 43 1 0 -1.583735 11.473433 0.358797 44 1 0 -0.939164 11.090616 4.826539 45 1 0 -0.260532 10.113998 6.140819 46 1 0 -0.480209 6.498013 3.632194 47 1 0 -2.255704 6.509543 3.635175 48 1 0 -1.367237 7.422027 2.404175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919684 0.000000 3 F 8.717536 5.423040 0.000000 4 O 4.643085 4.246261 4.793365 0.000000 5 N 5.443045 3.898767 5.612275 2.845171 0.000000 6 N 5.920872 5.199607 6.222751 3.090895 1.350275 7 N 7.629834 5.354099 5.673181 4.495654 2.192061 8 N 2.556226 5.269702 7.413091 2.768254 4.374628 9 N 9.350062 12.702339 13.161623 9.024146 10.168190 10 C 7.204265 5.865649 6.205274 4.066279 2.082248 11 C 6.600704 4.045103 5.261115 3.805718 1.346432 12 C 4.089530 3.017686 5.830733 2.422769 1.445266 13 C 4.037094 2.887429 4.881902 1.402884 2.499631 14 C 2.848049 3.007793 5.879481 2.439127 3.847624 15 C 3.715677 3.810266 5.599442 2.959354 5.057233 16 C 1.738100 4.230841 7.163930 2.935780 4.262501 17 C 1.715151 6.340486 9.530274 4.984361 5.919202 18 C 2.543563 6.355686 8.782671 4.080812 5.336458 19 C 8.190057 11.585074 12.260314 7.989025 9.167545 20 C 3.983404 7.640754 9.482340 4.758882 6.046964 21 C 4.700438 8.730422 10.837970 6.080611 7.038502 22 C 6.074823 9.957081 11.635822 6.968343 7.949406 23 C 6.765581 10.226399 11.219764 6.774764 7.999062 24 C 6.296973 9.318522 9.915982 5.618516 7.140591 25 C 4.981589 7.998345 8.977089 4.480334 6.117085 26 C 5.266118 2.375817 3.626388 2.358028 3.024310 27 C 6.424870 3.625323 2.348223 2.647835 3.668057 28 C 7.594681 4.079440 1.343600 4.033611 4.688716 29 C 7.840656 3.617685 2.351890 4.947017 5.164702 30 C 6.926759 2.344001 3.609390 4.797869 4.727089 31 C 5.606492 1.355218 4.068086 3.686388 3.694329 32 H 7.986318 6.940778 6.857854 4.792268 3.124312 33 H 6.791753 3.442864 5.052988 4.292086 2.136678 34 H 4.112834 4.783551 5.739325 0.977047 3.224635 35 H 2.843606 2.290066 6.229339 3.356611 4.118223 36 H 2.449619 7.250949 10.609985 6.048345 6.843217 37 H 4.424763 8.739069 11.366074 6.581382 7.286432 38 H 6.772056 10.818718 12.683812 7.989160 8.796492 39 H 7.122303 9.759638 9.756226 5.807107 7.470452 40 H 4.925073 7.379578 7.968454 3.633107 5.622436 41 H 6.562535 4.514204 2.590641 2.247812 3.777580 42 H 8.874202 4.505362 2.595738 5.991136 6.134276 43 H 7.367362 2.555101 4.509407 5.767456 5.457934 44 H 4.159307 2.315443 6.147820 3.360963 2.073293 45 H 3.492566 3.841571 6.773450 2.727253 2.042221 46 H 4.210405 4.652170 5.473610 2.623614 5.181389 47 H 3.464557 4.391346 6.574694 3.942308 5.961584 48 H 4.610545 3.470722 4.882829 3.359916 5.264779 6 7 8 9 10 6 N 0.000000 7 N 2.263105 0.000000 8 N 4.432777 6.427755 0.000000 9 N 9.174074 11.256406 7.633446 0.000000 10 C 1.321691 1.358165 5.726875 9.941096 0.000000 11 C 2.204016 1.321381 5.665888 11.337040 2.086256 12 C 2.432016 3.602629 3.376066 10.052177 3.471220 13 C 3.302028 4.417802 2.973000 10.017836 4.295680 14 C 4.608242 5.901620 2.478479 10.053424 5.729359 15 C 5.741578 6.939990 3.173348 10.365691 6.788005 16 C 4.702684 6.428502 1.304608 8.894692 5.976221 17 C 6.014101 8.032195 2.306650 7.760704 7.330485 18 C 5.227614 7.359346 1.378536 6.863149 6.532829 19 C 8.238730 10.380201 6.487602 1.162968 9.091115 20 C 5.615898 7.856765 2.462782 5.393668 6.836203 21 C 6.522580 8.778396 3.732166 4.832346 7.697797 22 C 7.249201 9.500545 4.877487 3.510022 8.315010 23 C 7.181983 9.390219 5.090274 2.592338 8.154262 24 C 6.365243 8.530598 4.252155 3.511805 7.340366 25 C 5.531438 7.726275 2.871224 4.834525 6.641526 26 C 4.040886 4.388060 4.430421 11.354798 4.674282 27 C 4.419331 4.498250 5.187631 11.523217 4.803140 28 C 5.509306 5.083414 6.537262 12.837627 5.658376 29 C 6.201817 5.546602 7.211890 13.927993 6.334573 30 C 5.939102 5.453268 6.692647 13.799142 6.236984 31 C 4.927497 4.894448 5.367274 12.578844 5.456880 32 H 2.100636 2.150708 6.343810 9.637944 1.081793 33 H 3.232804 2.148421 6.163915 12.283876 3.146235 34 H 3.235932 5.017599 1.922704 8.169492 4.373890 35 H 5.085575 6.138965 3.322311 10.949332 6.146305 36 H 6.882841 8.921132 3.350419 7.716206 8.182927 37 H 6.885230 9.097071 4.072422 5.635907 8.085138 38 H 8.076766 10.308723 5.835895 3.491342 9.110195 39 H 6.631170 8.681171 4.892419 3.495064 7.485828 40 H 5.127523 7.214962 2.524961 5.648922 6.215011 41 H 4.206008 4.557022 4.930488 10.715383 4.600926 42 H 7.150909 6.275060 8.285124 14.929786 7.162495 43 H 6.735262 6.126023 7.453505 14.711752 7.006510 44 H 3.259352 3.959981 4.091024 10.985082 4.117486 45 H 2.515474 4.185580 2.764734 9.229468 3.745465 46 H 5.641437 6.968261 2.992034 9.640066 6.671075 47 H 6.638082 7.928996 3.470213 10.543202 7.746938 48 H 6.091168 6.954374 4.180681 11.328913 6.996281 11 12 13 14 15 11 C 0.000000 12 C 2.525041 0.000000 13 C 3.386557 1.554350 0.000000 14 C 4.799225 2.545078 1.566292 0.000000 15 C 5.896846 3.919295 2.563464 1.534437 0.000000 16 C 5.451682 2.969760 2.523154 1.504242 2.481355 17 C 7.212168 4.789801 4.819321 3.915691 4.673382 18 C 6.671549 4.387403 4.272436 3.671264 4.347715 19 C 10.374592 8.974361 8.933579 8.921909 9.264244 20 C 7.385367 5.368543 5.285746 4.934265 5.479244 21 C 8.371312 6.409805 6.530118 6.146675 6.770367 22 C 9.251075 7.490753 7.597458 7.345132 7.886079 23 C 9.256045 7.684502 7.633497 7.544731 7.934933 24 C 8.373021 6.841507 6.602871 6.600123 6.872743 25 C 7.396583 5.642600 5.347215 5.237999 5.562406 26 C 3.316953 2.517947 1.525064 2.537852 2.998611 27 C 3.736010 3.585918 2.534127 3.623144 3.665554 28 C 4.404695 4.727808 3.809560 4.770900 4.657917 29 C 4.716179 5.087915 4.353975 5.125984 5.096418 30 C 4.385318 4.399198 3.851672 4.424375 4.637237 31 C 3.690061 3.113999 2.564866 3.127445 3.616800 32 H 3.130920 4.457697 5.221515 6.632381 7.638624 33 H 1.081078 2.861232 3.590109 4.876076 5.919457 34 H 4.380360 2.657829 1.923726 2.480541 3.077845 35 H 4.916498 2.738971 2.169142 1.093557 2.154824 36 H 8.131087 5.748253 5.878744 4.951905 5.672330 37 H 8.611304 6.560437 6.820551 6.312475 7.048397 38 H 10.086459 8.351068 8.558791 8.276179 8.865158 39 H 8.624620 7.299979 6.945108 7.076355 7.214541 40 H 6.850442 5.156886 4.631735 4.614083 4.790107 41 H 4.018442 3.824789 2.724700 3.863040 3.818642 42 H 5.549158 6.136053 5.437841 6.176839 6.060292 43 H 5.034154 5.080233 4.701013 5.099309 5.349768 44 H 2.725455 1.091287 2.189272 2.817119 4.227997 45 H 3.301863 1.091373 2.177676 2.729716 4.176013 46 H 6.076149 4.224324 2.785390 2.169445 1.092378 47 H 6.849379 4.712522 3.515168 2.172212 1.093064 48 H 5.881313 4.241997 2.830668 2.174894 1.092722 16 17 18 19 20 16 C 0.000000 17 C 2.433550 0.000000 18 C 2.229665 1.371848 0.000000 19 C 7.741002 6.611545 5.700188 0.000000 20 C 3.597193 2.535844 1.469587 4.230703 0.000000 21 C 4.722666 3.029460 2.502998 3.718102 1.402983 22 C 5.979183 4.406909 3.774525 2.452513 2.424750 23 C 6.327928 5.207235 4.270829 1.429371 2.801333 24 C 5.544921 4.943841 3.764431 2.453127 2.424922 25 C 4.161291 3.763402 2.486667 3.719339 1.402346 26 C 3.865468 6.248582 5.758832 10.298951 6.767296 27 C 4.873564 7.239313 6.555824 10.532528 7.373233 28 C 6.128439 8.532272 7.908817 11.867815 8.753255 29 C 6.579308 8.992369 8.556206 12.918525 9.551718 30 C 5.874528 8.222070 7.968503 12.738639 9.099903 31 C 4.532959 6.860207 6.615999 11.497630 7.771445 32 H 6.758945 7.925156 7.039699 8.881499 7.131788 33 H 5.734293 7.631141 7.223599 11.291935 8.084843 34 H 2.436415 4.187011 3.171590 7.106585 3.782753 35 H 2.119213 4.263419 4.332643 9.804253 5.702819 36 H 3.492395 1.080540 2.215480 6.607069 2.940073 37 H 4.828752 2.742797 2.729648 4.583599 2.162942 38 H 6.866941 5.070722 4.648760 2.674291 3.408237 39 H 6.187120 5.882849 4.634000 2.675828 3.408366 40 H 3.782868 4.033707 2.686892 4.593707 2.152011 41 H 4.890205 7.135826 6.276418 9.767666 6.907152 42 H 7.643622 10.059115 9.632671 13.936184 10.622050 43 H 6.519971 8.783062 8.670741 13.633108 9.876902 44 H 3.386896 5.147007 5.014529 9.891218 6.135467 45 H 2.552497 3.923847 3.537975 8.137751 4.485401 46 H 2.767314 4.799109 4.190340 8.575773 5.086530 47 H 2.690841 4.482436 4.395012 9.433140 5.580919 48 H 3.436295 5.707247 5.404287 10.243467 6.527566 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411865 1.402675 0.000000 24 C 2.789732 2.427421 1.401652 0.000000 25 C 2.415222 2.789854 2.411942 1.386230 0.000000 26 C 8.039111 9.081409 9.038147 7.930591 6.719432 27 C 8.704320 9.613183 9.370262 8.149358 7.063914 28 C 10.087702 10.996813 10.729556 9.486697 8.425504 29 C 10.849896 11.858686 11.717760 10.529406 9.386847 30 C 10.332639 11.441331 11.463231 10.369397 9.137991 31 C 8.978487 10.110935 10.194138 9.152649 7.889705 32 H 7.900095 8.349538 8.086470 7.329361 6.821879 33 H 9.099243 10.063097 10.123763 9.222345 8.166319 34 H 5.111511 6.005802 5.853399 4.737227 3.545490 35 H 6.803783 8.074027 8.403937 7.546889 6.171689 36 H 2.932948 4.252973 5.275105 5.286999 4.290159 37 H 1.085128 2.133256 3.390013 3.874613 3.403641 38 H 2.147548 1.084686 2.158820 3.409684 3.874509 39 H 3.874514 3.410000 2.158040 1.084791 2.148482 40 H 3.397057 3.874030 3.395384 2.143254 1.084198 41 H 8.255769 9.050024 8.675939 7.403317 6.419143 42 H 11.927208 12.924991 12.755180 11.546212 10.425487 43 H 11.063338 12.224226 12.329099 11.281014 10.016934 44 H 7.098645 8.257595 8.572395 7.796336 6.560031 45 H 5.424031 6.526623 6.828929 6.111429 4.920430 46 H 6.443836 7.430837 7.309435 6.151348 4.920976 47 H 6.779487 7.935182 8.089322 7.123086 5.811179 48 H 7.833402 8.936300 8.936576 7.823290 6.541009 26 27 28 29 30 26 C 0.000000 27 C 1.395858 0.000000 28 C 2.410366 1.386774 0.000000 29 C 2.829019 2.430352 1.386483 0.000000 30 C 2.445774 2.787323 2.383291 1.391379 0.000000 31 C 1.396704 2.380996 2.724517 2.396589 1.385572 32 H 5.646163 5.639078 6.468581 7.234352 7.240735 33 H 3.157026 3.668717 4.082742 4.086723 3.622527 34 H 3.196569 3.611367 4.996666 5.879547 5.636687 35 H 2.764377 4.042466 5.000625 5.057403 4.104250 36 H 7.302737 8.315512 9.603293 10.032750 9.217786 37 H 8.340729 9.147177 10.517608 11.166100 10.524391 38 H 10.059187 10.636510 12.022384 12.854866 12.391412 39 H 8.154748 8.188859 9.471976 10.607083 10.588852 40 H 5.901408 6.129453 7.468196 8.478410 8.321494 41 H 2.147226 1.082750 2.148569 3.405943 3.869990 42 H 3.912981 3.406708 2.148572 1.084165 2.164942 43 H 3.412936 3.871249 3.381266 2.164843 1.084464 44 H 2.739296 3.988208 4.927635 4.984728 4.050950 45 H 3.462575 4.491688 5.717566 6.140435 5.434827 46 H 3.323519 3.653870 4.734255 5.439199 5.222245 47 H 4.008371 4.727668 5.639717 5.960342 5.406155 48 H 2.666765 3.192464 3.928468 4.235604 3.847197 31 32 33 34 35 31 C 0.000000 32 H 6.496638 0.000000 33 H 3.121534 4.161979 0.000000 34 H 4.436099 5.004995 4.958045 0.000000 35 H 2.832704 7.123797 4.790186 3.483115 0.000000 36 H 7.858034 8.727348 8.555627 5.229254 5.206760 37 H 9.146884 8.352970 9.275201 5.639010 6.816467 38 H 11.044983 9.101252 10.902735 7.028831 8.942627 39 H 9.449299 7.387726 9.497604 5.025564 8.085439 40 H 7.132668 6.464605 7.580084 2.762620 5.630606 41 H 3.369407 5.294346 4.221208 3.170655 4.522594 42 H 3.390709 8.019148 4.853911 6.933502 6.064532 43 H 2.136241 8.030660 4.132732 6.558008 4.576280 44 H 2.806335 5.154417 2.687453 3.641579 2.564684 45 H 4.106382 4.594181 3.791809 2.555248 3.019244 46 H 4.247641 7.414786 6.251881 2.656244 3.062751 47 H 4.428584 8.594111 6.841034 3.887529 2.514639 48 H 3.065096 7.891310 5.743109 3.751002 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.314781 0.000000 38 H 4.713758 2.457759 0.000000 39 H 6.300822 4.959360 4.305142 0.000000 40 H 4.761621 4.300300 4.958696 2.473353 0.000000 41 H 8.212878 8.809469 10.095064 7.341168 5.440008 42 H 11.095561 12.249274 13.926487 11.582474 9.496754 43 H 9.729563 11.171906 13.143091 11.552664 9.242019 44 H 6.038734 7.108709 9.064638 8.312018 6.118411 45 H 4.829896 5.523080 7.344342 6.684450 4.610002 46 H 5.809973 6.880023 8.456502 6.377502 4.040930 47 H 5.372344 6.966545 8.865094 7.541063 5.153292 48 H 6.703183 8.113252 9.925860 8.088564 5.703051 41 42 43 44 45 41 H 0.000000 42 H 4.291219 0.000000 43 H 4.953991 2.523410 0.000000 44 H 4.473042 5.984810 4.530203 0.000000 45 H 4.567498 7.199643 6.085286 1.772471 0.000000 46 H 3.494795 6.393985 6.057038 4.767504 4.406450 47 H 4.897103 6.874127 5.985516 4.913131 4.821935 48 H 3.557062 5.132301 4.543604 4.416971 4.736455 46 47 48 46 H 0.000000 47 H 1.775536 0.000000 48 H 1.774444 1.771260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297082 0.0722343 0.0655150 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2754791802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000126 0.000136 -0.000111 Rot= 1.000000 -0.000004 -0.000002 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 4.00D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2423 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1617 1402. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521047 A.U. after 7 cycles NFock= 7 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 -0.000033060 0.000021689 0.000004604 2 9 0.000011907 -0.000005100 -0.000005095 3 9 0.000029035 -0.000008917 -0.000015006 4 8 0.000015842 -0.000010446 0.000007627 5 7 -0.000038441 0.000059755 -0.000034694 6 7 0.000021785 0.000008740 0.000005236 7 7 0.000018400 0.000013825 0.000010846 8 7 -0.000052988 0.000008471 -0.000008444 9 7 0.000002167 -0.000009038 0.000001845 10 6 0.000010194 -0.000018433 0.000011946 11 6 -0.000022288 -0.000056790 0.000002924 12 6 -0.000005409 -0.000058186 -0.000007041 13 6 -0.000027304 0.000060013 -0.000023895 14 6 -0.000023540 -0.000002980 0.000002710 15 6 0.000021237 0.000003996 -0.000001021 16 6 0.000090210 -0.000019940 -0.000010140 17 6 0.000002657 -0.000005724 -0.000023501 18 6 0.000011806 -0.000005317 0.000026456 19 6 0.000005941 0.000008258 0.000003853 20 6 -0.000000550 0.000001329 0.000007730 21 6 -0.000000910 -0.000001713 -0.000033724 22 6 0.000032420 -0.000017101 -0.000000627 23 6 -0.000020715 0.000002508 0.000002746 24 6 0.000005414 -0.000007733 0.000015472 25 6 -0.000016422 0.000011342 0.000006724 26 6 -0.000006662 -0.000018489 0.000017478 27 6 0.000004792 0.000004901 -0.000005464 28 6 -0.000036252 0.000012050 0.000042656 29 6 0.000003391 -0.000005732 -0.000013670 30 6 0.000007222 -0.000001598 -0.000009745 31 6 -0.000000976 0.000014615 0.000037948 32 1 0.000004193 0.000002864 0.000000367 33 1 -0.000006970 0.000005898 0.000001998 34 1 0.000002129 0.000002158 -0.000016159 35 1 -0.000003441 -0.000002737 -0.000001311 36 1 0.000006957 0.000000567 -0.000001557 37 1 -0.000000097 -0.000002929 -0.000001602 38 1 0.000003988 -0.000001889 -0.000005711 39 1 -0.000006553 0.000001337 0.000006120 40 1 -0.000007800 0.000004016 -0.000000445 41 1 0.000006347 -0.000000913 -0.000007936 42 1 -0.000001954 0.000002034 0.000002209 43 1 0.000000727 0.000000956 0.000002294 44 1 0.000006549 0.000011102 -0.000007562 45 1 0.000005320 0.000004593 0.000008393 46 1 -0.000007445 -0.000002791 -0.000004151 47 1 -0.000009666 -0.000003977 0.000001260 48 1 -0.000001187 0.000001455 0.000007057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090210 RMS 0.000018456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045100 RMS 0.000009655 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= -2.05D-07 DEPred=-2.72D-07 R= 7.55D-01 Trust test= 7.55D-01 RLast= 5.04D-03 DXMaxT set to 6.68D-02 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00232 0.00305 0.00335 0.00734 0.00929 Eigenvalues --- 0.00951 0.01111 0.01295 0.01572 0.01624 Eigenvalues --- 0.01791 0.01866 0.02051 0.02061 0.02067 Eigenvalues --- 0.02130 0.02136 0.02151 0.02173 0.02174 Eigenvalues --- 0.02180 0.02203 0.02204 0.02210 0.02228 Eigenvalues --- 0.02234 0.02238 0.02248 0.02258 0.02260 Eigenvalues --- 0.02382 0.02457 0.02475 0.02521 0.03059 Eigenvalues --- 0.04388 0.04460 0.04806 0.05131 0.05422 Eigenvalues --- 0.05561 0.05612 0.05690 0.05943 0.06448 Eigenvalues --- 0.06923 0.08122 0.08384 0.09655 0.12711 Eigenvalues --- 0.15360 0.15602 0.15763 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16022 0.16171 0.16717 0.18134 Eigenvalues --- 0.18891 0.19604 0.20563 0.21939 0.22041 Eigenvalues --- 0.22261 0.22599 0.22896 0.23364 0.23617 Eigenvalues --- 0.23973 0.24597 0.24865 0.24890 0.24985 Eigenvalues --- 0.24999 0.25048 0.25387 0.25461 0.25866 Eigenvalues --- 0.27039 0.27393 0.29086 0.29716 0.30520 Eigenvalues --- 0.31116 0.32220 0.33242 0.34397 0.34454 Eigenvalues --- 0.34535 0.34588 0.34742 0.34795 0.35323 Eigenvalues --- 0.35414 0.35448 0.35477 0.35484 0.35498 Eigenvalues --- 0.35664 0.35777 0.35858 0.35976 0.36048 Eigenvalues --- 0.38767 0.39171 0.40967 0.41606 0.42335 Eigenvalues --- 0.42883 0.43095 0.45362 0.46114 0.46542 Eigenvalues --- 0.46722 0.46797 0.46910 0.47398 0.47565 Eigenvalues --- 0.47851 0.48008 0.50285 0.50893 0.51890 Eigenvalues --- 0.52926 0.53561 0.54100 0.56364 0.59622 Eigenvalues --- 0.63089 0.64533 1.25879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.61856364D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98024 0.25138 -0.09808 -0.32894 0.17901 RFO-DIIS coefs: 0.15295 -0.05373 -0.09253 -0.00508 0.01477 Iteration 1 RMS(Cart)= 0.00119723 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28453 0.00002 0.00003 0.00010 0.00013 3.28466 R2 3.24117 0.00000 0.00002 0.00000 0.00002 3.24119 R3 2.56099 -0.00001 0.00004 -0.00006 -0.00002 2.56097 R4 2.53904 0.00003 -0.00005 0.00011 0.00006 2.53910 R5 2.65107 0.00002 -0.00015 0.00020 0.00006 2.65112 R6 1.84635 -0.00002 -0.00014 0.00002 -0.00012 1.84623 R7 2.55165 0.00003 0.00002 0.00002 0.00004 2.55169 R8 2.54439 -0.00004 0.00003 -0.00007 -0.00005 2.54434 R9 2.73116 -0.00000 -0.00006 0.00008 0.00002 2.73117 R10 2.49763 -0.00001 0.00000 -0.00002 -0.00002 2.49761 R11 2.56656 0.00000 -0.00002 0.00004 0.00002 2.56657 R12 2.49705 0.00003 -0.00002 0.00004 0.00003 2.49707 R13 2.46535 -0.00003 -0.00002 -0.00006 -0.00007 2.46528 R14 2.60506 0.00001 0.00001 0.00002 0.00003 2.60508 R15 2.19769 0.00001 -0.00002 0.00002 0.00001 2.19770 R16 2.04429 0.00000 0.00001 -0.00000 0.00000 2.04430 R17 2.04294 0.00001 0.00001 -0.00001 0.00001 2.04295 R18 2.93729 -0.00003 -0.00002 -0.00010 -0.00012 2.93717 R19 2.06223 0.00000 0.00003 -0.00002 0.00000 2.06224 R20 2.06240 0.00001 0.00002 -0.00002 0.00000 2.06240 R21 2.95986 0.00000 -0.00007 0.00006 -0.00001 2.95985 R22 2.88195 -0.00004 -0.00002 -0.00012 -0.00014 2.88181 R23 2.89967 -0.00000 -0.00002 0.00002 -0.00000 2.89966 R24 2.84261 -0.00000 0.00003 -0.00007 -0.00004 2.84256 R25 2.06652 0.00000 0.00002 -0.00002 0.00000 2.06653 R26 2.06430 -0.00000 -0.00000 -0.00001 -0.00001 2.06428 R27 2.06559 0.00001 0.00000 0.00002 0.00002 2.06561 R28 2.06495 -0.00001 0.00001 -0.00002 -0.00001 2.06494 R29 2.59242 -0.00001 -0.00000 -0.00000 -0.00000 2.59241 R30 2.04192 -0.00000 0.00000 -0.00001 -0.00001 2.04191 R31 2.77712 0.00001 -0.00001 0.00003 0.00003 2.77714 R32 2.70112 0.00001 0.00002 -0.00002 0.00001 2.70113 R33 2.65125 -0.00002 -0.00001 -0.00001 -0.00003 2.65123 R34 2.65005 -0.00002 -0.00001 0.00001 -0.00001 2.65004 R35 2.61763 0.00002 -0.00002 0.00005 0.00003 2.61766 R36 2.05059 -0.00000 0.00001 -0.00002 -0.00001 2.05059 R37 2.65067 -0.00003 -0.00000 -0.00004 -0.00004 2.65063 R38 2.04976 -0.00001 0.00001 -0.00002 -0.00001 2.04975 R39 2.64874 -0.00001 -0.00001 -0.00000 -0.00001 2.64873 R40 2.61959 0.00002 -0.00001 0.00003 0.00002 2.61961 R41 2.04996 -0.00001 0.00001 -0.00002 -0.00002 2.04994 R42 2.04884 -0.00000 0.00000 -0.00001 -0.00000 2.04883 R43 2.63779 0.00000 -0.00001 0.00002 0.00001 2.63780 R44 2.63939 -0.00002 -0.00002 -0.00003 -0.00005 2.63934 R45 2.62062 -0.00002 0.00001 -0.00005 -0.00004 2.62059 R46 2.04610 0.00000 -0.00000 0.00001 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00001 0.00001 2.62008 R48 2.62933 0.00000 0.00001 -0.00002 -0.00001 2.62932 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R50 2.61835 0.00001 -0.00001 0.00004 0.00003 2.61838 R51 2.04934 -0.00000 0.00000 -0.00001 -0.00000 2.04934 A1 1.56399 -0.00001 0.00006 -0.00011 -0.00006 1.56394 A2 1.85856 0.00000 -0.00017 0.00025 0.00008 1.85864 A3 1.91341 -0.00000 -0.00006 0.00008 0.00002 1.91343 A4 2.10960 0.00000 0.00006 -0.00012 -0.00006 2.10954 A5 2.25974 0.00000 0.00000 0.00003 0.00003 2.25977 A6 1.78699 0.00001 0.00010 -0.00013 -0.00003 1.78696 A7 1.78467 0.00000 0.00010 -0.00012 -0.00002 1.78464 A8 1.96126 0.00002 0.00003 0.00001 0.00004 1.96130 A9 2.01110 -0.00001 -0.00011 0.00014 0.00003 2.01113 A10 2.12115 0.00001 0.00006 -0.00006 0.00000 2.12115 A11 2.15091 0.00000 0.00005 -0.00008 -0.00003 2.15088 A12 1.92861 0.00000 -0.00002 0.00003 0.00001 1.92862 A13 2.14603 -0.00000 0.00003 -0.00001 0.00002 2.14605 A14 2.20850 0.00000 -0.00000 -0.00003 -0.00003 2.20847 A15 1.96929 -0.00001 -0.00001 -0.00001 -0.00002 1.96927 A16 1.89968 -0.00001 -0.00003 -0.00013 -0.00015 1.89953 A17 1.85706 0.00000 0.00005 -0.00002 0.00003 1.85710 A18 1.92794 0.00000 -0.00005 0.00005 0.00000 1.92794 A19 1.91196 0.00001 0.00001 0.00006 0.00007 1.91204 A20 1.89538 0.00000 0.00003 0.00004 0.00007 1.89545 A21 1.91843 0.00001 0.00011 -0.00009 0.00002 1.91845 A22 1.92590 -0.00000 -0.00003 0.00004 0.00001 1.92591 A23 1.87125 -0.00001 -0.00013 0.00006 -0.00007 1.87118 A24 1.90739 -0.00001 0.00003 -0.00003 -0.00000 1.90739 A25 1.91464 -0.00001 0.00004 -0.00001 0.00003 1.91467 A26 1.92603 0.00001 -0.00001 0.00003 0.00002 1.92604 A27 1.94647 0.00001 -0.00006 0.00008 0.00003 1.94649 A28 1.92860 0.00000 0.00015 -0.00020 -0.00006 1.92854 A29 1.88417 -0.00000 -0.00011 0.00016 0.00005 1.88422 A30 1.91089 -0.00000 -0.00005 0.00007 0.00002 1.91090 A31 1.90250 -0.00000 -0.00001 -0.00004 -0.00005 1.90246 A32 1.89001 -0.00000 0.00008 -0.00007 0.00001 1.89002 A33 1.92372 0.00001 -0.00007 0.00016 0.00010 1.92381 A34 1.92682 -0.00000 0.00000 -0.00007 -0.00007 1.92676 A35 1.93089 -0.00001 0.00005 -0.00006 -0.00001 1.93089 A36 1.89664 -0.00000 -0.00000 -0.00002 -0.00003 1.89662 A37 1.89537 -0.00000 -0.00002 0.00004 0.00002 1.89538 A38 1.88951 0.00000 0.00003 -0.00005 -0.00001 1.88950 A39 1.98166 -0.00000 -0.00006 0.00007 0.00001 1.98166 A40 2.14213 -0.00004 -0.00001 -0.00016 -0.00017 2.14196 A41 2.15910 0.00005 0.00007 0.00009 0.00017 2.15927 A42 1.92813 0.00001 -0.00007 0.00012 0.00006 1.92819 A43 2.10628 -0.00000 0.00005 -0.00003 0.00002 2.10630 A44 2.24848 -0.00001 0.00002 -0.00009 -0.00007 2.24841 A45 1.98965 -0.00002 0.00004 -0.00009 -0.00005 1.98960 A46 2.08853 0.00001 -0.00003 0.00005 0.00002 2.08855 A47 2.20491 0.00001 -0.00001 0.00004 0.00002 2.20493 A48 2.11557 0.00001 0.00004 0.00003 0.00007 2.11564 A49 2.09338 -0.00000 -0.00003 0.00000 -0.00003 2.09335 A50 2.07423 -0.00001 -0.00001 -0.00003 -0.00004 2.07419 A51 2.10899 0.00001 0.00000 0.00002 0.00002 2.10901 A52 2.09821 -0.00000 -0.00001 0.00001 0.00000 2.09821 A53 2.07583 -0.00000 0.00000 -0.00003 -0.00002 2.07581 A54 2.09080 0.00001 0.00002 -0.00001 0.00001 2.09081 A55 2.09985 0.00000 0.00001 -0.00002 -0.00001 2.09984 A56 2.09250 -0.00001 -0.00004 0.00003 -0.00001 2.09249 A57 2.09419 0.00001 0.00003 -0.00001 0.00002 2.09421 A58 2.09630 0.00000 0.00002 -0.00002 -0.00000 2.09630 A59 2.09269 -0.00001 -0.00004 0.00002 -0.00002 2.09267 A60 2.09089 0.00000 0.00003 -0.00003 0.00000 2.09089 A61 2.09259 -0.00001 -0.00004 0.00003 -0.00001 2.09258 A62 2.09970 0.00000 0.00001 0.00000 0.00001 2.09971 A63 2.10873 0.00001 -0.00001 0.00003 0.00003 2.10876 A64 2.08254 -0.00001 -0.00003 -0.00005 -0.00007 2.08246 A65 2.09189 0.00001 0.00003 0.00001 0.00005 2.09194 A66 2.09950 0.00000 -0.00000 0.00006 0.00005 2.09955 A67 2.14164 -0.00001 -0.00001 -0.00005 -0.00007 2.14158 A68 2.04196 0.00001 0.00002 -0.00001 0.00001 2.04197 A69 2.09516 -0.00000 0.00000 -0.00002 -0.00002 2.09514 A70 2.08618 0.00001 -0.00002 0.00012 0.00009 2.08627 A71 2.10184 -0.00001 0.00002 -0.00010 -0.00007 2.10177 A72 2.07054 -0.00001 0.00002 -0.00006 -0.00004 2.07049 A73 2.07618 -0.00000 -0.00000 0.00001 0.00000 2.07618 A74 2.13647 0.00001 -0.00002 0.00005 0.00004 2.13651 A75 2.06256 -0.00001 0.00000 -0.00004 -0.00004 2.06253 A76 2.10033 0.00001 -0.00002 0.00006 0.00004 2.10037 A77 2.12029 0.00000 0.00002 -0.00002 -0.00000 2.12029 A78 2.08247 0.00000 0.00001 0.00000 0.00001 2.08248 A79 2.11970 0.00000 0.00003 -0.00002 0.00001 2.11971 A80 2.08102 -0.00000 -0.00004 0.00001 -0.00003 2.08099 A81 2.08353 0.00000 0.00002 -0.00003 -0.00001 2.08352 A82 2.05191 0.00001 -0.00000 0.00002 0.00002 2.05193 A83 2.14774 -0.00001 -0.00002 0.00001 -0.00001 2.14774 A84 3.14076 0.00000 -0.00046 0.00045 -0.00001 3.14075 A85 3.14263 0.00001 -0.00003 0.00029 0.00026 3.14288 D1 0.00079 -0.00001 -0.00007 -0.00012 -0.00019 0.00061 D2 3.11697 -0.00001 -0.00002 -0.00003 -0.00005 3.11692 D3 0.00672 0.00001 0.00016 0.00005 0.00021 0.00693 D4 -3.11119 0.00000 0.00004 -0.00011 -0.00007 -3.11126 D5 1.26205 0.00001 0.00006 0.00031 0.00037 1.26242 D6 -0.84281 0.00001 -0.00002 0.00037 0.00035 -0.84246 D7 -2.94095 -0.00000 0.00010 0.00027 0.00037 -2.94058 D8 0.00202 0.00000 -0.00002 0.00010 0.00007 0.00210 D9 3.11480 -0.00000 0.00009 -0.00031 -0.00022 3.11458 D10 -0.00308 -0.00000 -0.00000 -0.00012 -0.00013 -0.00321 D11 -3.13499 0.00000 -0.00011 0.00021 0.00010 -3.13489 D12 -3.11264 0.00000 -0.00013 0.00033 0.00020 -3.11244 D13 0.03864 0.00001 -0.00024 0.00066 0.00043 0.03907 D14 -1.56886 -0.00000 0.00022 0.00008 0.00030 -1.56857 D15 2.56775 0.00000 0.00031 0.00011 0.00042 2.56817 D16 0.52826 0.00001 0.00026 0.00014 0.00040 0.52866 D17 1.53757 -0.00001 0.00035 -0.00041 -0.00006 1.53751 D18 -0.60900 -0.00000 0.00044 -0.00038 0.00006 -0.60894 D19 -2.64850 -0.00000 0.00040 -0.00036 0.00004 -2.64845 D20 -0.00038 0.00000 0.00005 -0.00004 0.00000 -0.00038 D21 3.13372 -0.00000 -0.00003 -0.00000 -0.00003 3.13369 D22 -0.00138 -0.00000 -0.00005 -0.00003 -0.00007 -0.00146 D23 -3.13534 -0.00000 0.00003 -0.00007 -0.00004 -3.13538 D24 0.00262 0.00001 0.00003 0.00009 0.00012 0.00273 D25 3.13410 -0.00000 0.00014 -0.00026 -0.00012 3.13398 D26 -0.00814 0.00000 -0.00005 0.00015 0.00011 -0.00803 D27 -3.12403 0.00000 -0.00010 0.00007 -0.00003 -3.12406 D28 0.01364 0.00000 0.00018 -0.00012 0.00006 0.01370 D29 3.14071 -0.00000 -0.00003 -0.00001 -0.00003 3.14068 D30 0.91488 0.00000 0.00038 0.00052 0.00090 0.91578 D31 3.03088 0.00001 0.00042 0.00050 0.00092 3.03180 D32 -1.13854 0.00002 0.00045 0.00051 0.00096 -1.13758 D33 3.04564 -0.00001 0.00029 0.00039 0.00069 3.04632 D34 -1.12155 -0.00001 0.00034 0.00037 0.00071 -1.12084 D35 0.99222 0.00000 0.00037 0.00038 0.00075 0.99297 D36 -1.15042 0.00000 0.00031 0.00051 0.00082 -1.14960 D37 0.96558 0.00000 0.00035 0.00049 0.00084 0.96642 D38 3.07935 0.00001 0.00038 0.00050 0.00088 3.08023 D39 -1.05295 0.00001 0.00025 -0.00011 0.00014 -1.05281 D40 1.07679 0.00001 0.00025 -0.00011 0.00014 1.07693 D41 3.14069 0.00001 0.00037 -0.00021 0.00015 3.14084 D42 3.11879 -0.00000 0.00012 -0.00000 0.00011 3.11890 D43 -1.03466 -0.00000 0.00011 -0.00000 0.00011 -1.03455 D44 1.02923 -0.00000 0.00023 -0.00011 0.00012 1.02936 D45 1.01194 0.00000 0.00006 0.00001 0.00007 1.01201 D46 -3.14150 0.00000 0.00005 0.00001 0.00006 -3.14144 D47 -1.07761 -0.00000 0.00017 -0.00009 0.00008 -1.07753 D48 -0.01385 0.00000 0.00003 0.00008 0.00011 -0.01374 D49 -3.14090 0.00001 -0.00004 0.00021 0.00017 -3.14073 D50 2.06877 0.00000 0.00011 0.00000 0.00011 2.06888 D51 -1.05828 0.00001 0.00005 0.00013 0.00017 -1.05811 D52 -2.11191 0.00000 0.00016 -0.00002 0.00014 -2.11178 D53 1.04422 0.00001 0.00009 0.00010 0.00020 1.04441 D54 1.00598 0.00000 0.00009 0.00027 0.00036 1.00634 D55 3.10145 0.00000 0.00005 0.00030 0.00035 3.10180 D56 -1.09052 -0.00000 0.00012 0.00016 0.00028 -1.09024 D57 -1.13395 -0.00000 -0.00002 0.00043 0.00041 -1.13354 D58 0.96153 0.00000 -0.00006 0.00046 0.00039 0.96192 D59 3.05274 -0.00000 0.00001 0.00032 0.00033 3.05306 D60 3.08466 0.00000 -0.00008 0.00049 0.00041 3.08507 D61 -1.10305 0.00000 -0.00013 0.00052 0.00040 -1.10265 D62 0.98816 -0.00000 -0.00005 0.00038 0.00033 0.98849 D63 2.36234 -0.00001 -0.00103 0.00007 -0.00096 2.36138 D64 -0.80726 -0.00001 -0.00097 0.00016 -0.00081 -0.80807 D65 -1.77031 0.00000 -0.00104 0.00008 -0.00096 -1.77127 D66 1.34327 -0.00000 -0.00098 0.00017 -0.00081 1.34246 D67 0.30202 -0.00000 -0.00103 0.00003 -0.00100 0.30102 D68 -2.86758 -0.00000 -0.00098 0.00013 -0.00085 -2.86843 D69 -0.01277 -0.00001 -0.00022 0.00003 -0.00020 -0.01297 D70 -3.13870 -0.00000 -0.00000 -0.00009 -0.00010 -3.13879 D71 3.10268 0.00000 -0.00009 0.00020 0.00011 3.10279 D72 -0.02324 0.00000 0.00013 0.00008 0.00021 -0.02303 D73 2.86628 0.00001 0.00041 0.00043 0.00084 2.86712 D74 -0.27701 0.00001 0.00035 0.00049 0.00083 -0.27617 D75 -0.29179 0.00000 0.00018 0.00056 0.00074 -0.29105 D76 2.84811 0.00000 0.00012 0.00061 0.00073 2.84884 D77 3.12901 0.00000 -0.00006 0.00009 0.00003 3.12904 D78 -0.03199 0.00000 -0.00007 0.00012 0.00005 -0.03194 D79 -0.01090 0.00000 -0.00000 0.00004 0.00003 -0.01087 D80 3.11128 0.00000 -0.00001 0.00007 0.00006 3.11134 D81 -3.13220 -0.00000 0.00006 -0.00006 0.00000 -3.13220 D82 0.00129 0.00000 0.00008 -0.00005 0.00004 0.00133 D83 0.00774 -0.00000 0.00000 -0.00001 -0.00001 0.00773 D84 3.14123 -0.00000 0.00002 0.00001 0.00003 3.14126 D85 0.00642 -0.00000 -0.00001 -0.00002 -0.00003 0.00639 D86 3.13837 -0.00000 0.00000 -0.00003 -0.00002 3.13835 D87 -3.11601 -0.00000 -0.00000 -0.00005 -0.00006 -3.11607 D88 0.01594 -0.00000 0.00001 -0.00006 -0.00005 0.01590 D89 3.13965 -0.00000 0.00005 -0.00006 -0.00001 3.13964 D90 0.00136 -0.00000 0.00002 -0.00002 0.00000 0.00136 D91 0.00765 -0.00000 0.00003 -0.00005 -0.00002 0.00763 D92 -3.13064 -0.00000 0.00001 -0.00001 -0.00001 -3.13064 D93 3.14043 0.00000 -0.00005 0.00009 0.00004 3.14047 D94 0.00224 0.00000 -0.00004 0.00006 0.00001 0.00226 D95 -0.00447 0.00000 -0.00002 0.00004 0.00002 -0.00445 D96 3.14053 0.00000 -0.00002 0.00001 -0.00000 3.14053 D97 -0.00015 -0.00000 0.00001 -0.00003 -0.00002 -0.00017 D98 -3.13359 -0.00000 -0.00001 -0.00005 -0.00006 -3.13365 D99 3.13802 0.00000 0.00000 0.00000 0.00000 3.13803 D100 0.00458 0.00000 -0.00002 -0.00002 -0.00003 0.00454 D101 -3.12784 0.00000 -0.00006 0.00002 -0.00005 -3.12789 D102 0.01235 0.00000 -0.00013 0.00011 -0.00001 0.01234 D103 0.00002 -0.00000 -0.00000 -0.00010 -0.00011 -0.00008 D104 3.14022 -0.00000 -0.00007 -0.00001 -0.00007 3.14014 D105 -0.01135 -0.00000 0.00009 -0.00017 -0.00008 -0.01143 D106 3.12789 0.00000 0.00005 0.00007 0.00012 3.12800 D107 -3.13885 0.00000 0.00002 -0.00005 -0.00002 -3.13887 D108 0.00038 0.00001 -0.00001 0.00019 0.00018 0.00056 D109 3.14131 0.00000 -0.00000 0.00002 0.00001 3.14132 D110 -0.00039 -0.00000 0.00003 -0.00008 -0.00005 -0.00044 D111 0.00113 -0.00000 0.00006 -0.00008 -0.00002 0.00111 D112 -3.14057 -0.00000 0.00009 -0.00017 -0.00008 -3.14065 D113 -3.14135 0.00000 -0.00000 0.00008 0.00007 -3.14127 D114 -0.00011 -0.00000 0.00001 -0.00002 -0.00001 -0.00012 D115 0.00035 0.00000 -0.00004 0.00017 0.00013 0.00049 D116 3.14159 0.00000 -0.00002 0.00008 0.00005 -3.14155 D117 0.00005 -0.00000 0.00002 -0.00008 -0.00006 -0.00001 D118 -3.14073 -0.00000 0.00002 -0.00009 -0.00006 -3.14080 D119 -3.14118 0.00000 0.00001 0.00001 0.00002 -3.14116 D120 0.00122 0.00000 0.00001 0.00001 0.00002 0.00124 D121 3.13885 0.00000 -0.00003 0.00014 0.00010 3.13895 D122 -0.00042 -0.00000 0.00000 -0.00010 -0.00009 -0.00052 D123 -0.00354 0.00000 -0.00003 0.00014 0.00010 -0.00343 D124 3.14038 -0.00000 0.00000 -0.00010 -0.00009 3.14028 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006560 0.000006 NO RMS Displacement 0.001197 0.000004 NO Predicted change in Energy=-8.064871D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964648 7.976179 6.693951 2 9 0 -2.005286 10.811551 2.790700 3 9 0 2.380590 9.363189 -0.051076 4 8 0 1.084795 8.431340 4.468649 5 7 0 1.112913 11.206891 5.095398 6 7 0 2.111751 10.934893 5.962371 7 7 0 2.702308 12.625126 4.578145 8 7 0 -0.487007 7.380618 6.491294 9 7 0 3.763262 4.203509 11.978676 10 6 0 3.037899 11.810070 5.611439 11 6 0 1.483124 12.212079 4.279706 12 6 0 -0.111101 10.438511 5.109618 13 6 0 -0.054339 9.196477 4.176916 14 6 0 -1.350898 8.340535 4.375781 15 6 0 -1.363135 7.114471 3.453224 16 6 0 -1.472275 7.893008 5.806747 17 6 0 -2.182911 7.277525 8.051358 18 6 0 -0.862577 7.032263 7.771136 19 6 0 2.980371 4.686408 11.267061 20 6 0 0.125133 6.437842 8.682628 21 6 0 -0.108502 6.370698 10.064377 22 6 0 0.821479 5.795367 10.914628 23 6 0 2.016777 5.278828 10.393198 24 6 0 2.265795 5.348319 9.015602 25 6 0 1.326230 5.923019 8.173819 26 6 0 0.065344 9.648565 2.725404 27 6 0 1.182235 9.293581 1.967134 28 6 0 1.293407 9.721189 0.652645 29 6 0 0.325107 10.502527 0.040883 30 6 0 -0.793757 10.864099 0.784746 31 6 0 -0.902548 10.436218 2.098113 32 1 0 3.987991 11.865301 6.125788 33 1 0 0.841195 12.607648 3.504987 34 1 0 0.914132 7.995744 5.326334 35 1 0 -2.211591 8.972446 4.139638 36 1 0 -2.733143 7.069074 8.957639 37 1 0 -1.017647 6.787424 10.485435 38 1 0 0.633443 5.750682 11.981950 39 1 0 3.190681 4.949702 8.612557 40 1 0 1.514584 5.970626 7.107171 41 1 0 1.958616 8.684783 2.413172 42 1 0 0.446343 10.818098 -0.989228 43 1 0 -1.583593 11.473192 0.359041 44 1 0 -0.939529 11.090262 4.827061 45 1 0 -0.259460 10.114213 6.141083 46 1 0 -0.479616 6.497742 3.632981 47 1 0 -2.255098 6.509493 3.635488 48 1 0 -1.366200 7.421685 2.404587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918850 0.000000 3 F 8.717267 5.423038 0.000000 4 O 4.642965 4.246118 4.793259 0.000000 5 N 5.442368 3.897575 5.611812 2.845573 0.000000 6 N 5.921065 5.198529 6.221259 3.090893 1.350297 7 N 7.629137 5.352145 5.672162 4.496240 2.192058 8 N 2.556260 5.269808 7.413252 2.768695 4.375916 9 N 9.350193 12.702805 13.162409 9.024924 10.171098 10 C 7.204243 5.864071 6.203495 4.066497 2.082233 11 C 6.599553 4.043220 5.260921 3.806357 1.346407 12 C 4.088510 3.017363 5.830746 2.422755 1.445275 13 C 4.036643 2.887257 4.881863 1.402914 2.499570 14 C 2.847957 3.007761 5.879360 2.439153 3.847624 15 C 3.716140 3.810472 5.599315 2.959324 5.057218 16 C 1.738167 4.230666 7.163804 2.935799 4.262749 17 C 1.715162 6.339985 9.530213 4.984475 5.919465 18 C 2.543621 6.355592 8.782844 4.081189 5.337570 19 C 8.190188 11.585459 12.261005 7.989752 9.170253 20 C 3.983474 7.640867 9.482739 4.759476 6.048782 21 C 4.700522 8.730713 10.838495 6.081314 7.040695 22 C 6.074932 9.957455 11.636444 6.969099 7.951916 23 C 6.765702 10.226729 11.220393 6.775486 8.001599 24 C 6.297082 9.318715 9.916502 5.619125 7.142829 25 C 4.981677 7.998420 8.977490 4.480876 6.118945 26 C 5.265652 2.375775 3.626381 2.357927 3.023682 27 C 6.424561 3.625297 2.348205 2.647741 3.667642 28 C 7.594305 4.079405 1.343634 4.033498 4.688064 29 C 7.840169 3.617695 2.351926 4.946924 5.163806 30 C 6.926150 2.344017 3.609405 4.797751 4.725951 31 C 5.605870 1.355206 4.068095 3.686259 3.693202 32 H 7.986693 6.939205 6.855505 4.792363 3.124305 33 H 6.790024 3.440730 5.053892 4.292962 2.136669 34 H 4.112869 4.783430 5.739071 0.976982 3.225572 35 H 2.843265 2.290088 6.229197 3.356666 4.118076 36 H 2.449637 7.250314 10.609909 6.048426 6.843288 37 H 4.424850 8.739449 11.366646 6.582130 7.288585 38 H 6.772151 10.819167 12.684496 7.989953 8.799132 39 H 7.122406 9.759783 9.756723 5.807627 7.472613 40 H 4.925090 7.379428 7.968685 3.633405 5.623793 41 H 6.562447 4.514220 2.590523 2.247839 3.777642 42 H 8.873703 4.505372 2.595804 5.991047 6.133363 43 H 7.366648 2.555104 4.509441 5.767325 5.456660 44 H 4.157390 2.315228 6.148348 3.360983 2.073192 45 H 3.492118 3.841778 6.773237 2.726925 2.042257 46 H 4.210783 4.652532 5.473923 2.623838 5.181785 47 H 3.465375 4.391330 6.574491 3.942402 5.961576 48 H 4.610981 3.471124 4.882432 3.359632 5.264432 6 7 8 9 10 6 N 0.000000 7 N 2.263124 0.000000 8 N 4.434655 6.429365 0.000000 9 N 9.177959 11.261310 7.633489 0.000000 10 C 1.321681 1.358173 5.728800 9.946237 0.000000 11 C 2.204028 1.321394 5.667059 11.340651 2.086253 12 C 2.432006 3.602641 3.376543 10.053352 3.471196 13 C 3.301800 4.417660 2.973364 10.018546 4.295423 14 C 4.608459 5.901453 2.478537 10.053537 5.729403 15 C 5.741627 6.939784 3.173059 10.365181 6.787904 16 C 4.703458 6.428806 1.304570 8.894715 5.976887 17 C 6.015340 8.032770 2.306625 7.760823 7.331714 18 C 5.229605 7.360959 1.378550 6.863208 6.534940 19 C 8.242439 10.384708 6.487636 1.162972 9.095929 20 C 5.618711 7.859459 2.462821 5.393714 6.839389 21 C 6.525937 8.781644 3.732309 4.832370 7.701641 22 C 7.252887 9.504427 4.877605 3.510028 8.319434 23 C 7.185563 9.394301 5.090315 2.592346 8.158739 24 C 6.368340 8.534254 4.252092 3.511809 7.344297 25 C 5.534114 7.729210 2.871117 4.834540 6.644770 26 C 4.039848 4.387043 4.430644 11.355451 4.673049 27 C 4.418124 4.497466 5.187853 11.523954 4.801787 28 C 5.507808 5.082067 6.537428 12.838377 5.656528 29 C 6.200247 5.544661 7.212050 13.928728 6.332456 30 C 5.937574 5.451015 6.692790 13.799781 6.234855 31 C 4.926172 4.892532 5.367440 12.579427 5.455094 32 H 2.100629 2.150700 6.345989 9.644162 1.081794 33 H 3.232825 2.148421 6.164738 12.287043 3.146232 34 H 3.236886 5.018819 1.923201 8.170205 4.375015 35 H 5.085748 6.138466 3.322408 10.949527 6.146174 36 H 6.883980 8.921537 3.350380 7.716307 8.184072 37 H 6.888594 9.100159 4.072667 5.635910 8.088897 38 H 8.080641 10.312832 5.836043 3.491349 9.114878 39 H 6.634009 8.684879 4.892289 3.495055 7.489639 40 H 5.129436 7.217273 2.524628 5.648966 6.217459 41 H 4.205147 4.557027 4.930821 10.716223 4.600128 42 H 7.149262 6.272987 8.285265 14.930548 7.160235 43 H 6.733694 6.123458 7.453603 14.712344 7.004239 44 H 3.259352 3.959892 4.090954 10.985864 4.117440 45 H 2.515570 4.185634 2.765315 9.230179 3.745535 46 H 5.641768 6.968703 2.991568 9.639302 6.671434 47 H 6.638367 7.928773 3.469962 10.542628 7.747020 48 H 6.090697 6.953626 4.180412 11.328336 6.995563 11 12 13 14 15 11 C 0.000000 12 C 2.525045 0.000000 13 C 3.386475 1.554285 0.000000 14 C 4.798934 2.545018 1.566285 0.000000 15 C 5.896599 3.919244 2.563480 1.534436 0.000000 16 C 5.451661 2.969573 2.523078 1.504220 2.481351 17 C 7.212142 4.789369 4.819180 3.915622 4.673484 18 C 6.672548 4.387587 4.272645 3.671304 4.347607 19 C 10.377891 8.975410 8.934223 8.922011 9.263778 20 C 7.387265 5.369130 5.286182 4.934353 5.479000 21 C 8.373615 6.410674 6.530709 6.146864 6.770129 22 C 9.253873 7.491770 7.598116 7.345312 7.885754 23 C 9.259025 7.685467 7.634112 7.544839 7.934522 24 C 8.375709 6.842251 6.603350 6.600133 6.872298 25 C 7.398717 5.643129 5.347591 5.237985 5.562037 26 C 3.316257 2.517861 1.524990 2.537800 2.998651 27 C 3.735794 3.585916 2.534104 3.623070 3.665501 28 C 4.404100 4.727769 3.809492 4.770775 4.657837 29 C 4.714997 5.087874 4.353909 5.125871 5.096388 30 C 4.383604 4.399053 3.851561 4.424287 4.637314 31 C 3.688423 3.113770 2.564730 3.127408 3.616971 32 H 3.130915 4.457677 5.221221 6.632513 7.638556 33 H 1.081081 2.861270 3.590202 4.875634 5.919185 34 H 4.381400 2.658040 1.923761 2.480481 3.077520 35 H 4.915869 2.739027 2.169174 1.093558 2.154789 36 H 8.130835 5.747650 5.878533 4.951832 5.672528 37 H 8.613467 6.561376 6.821210 6.312771 7.048284 38 H 10.089409 8.352187 8.559504 8.276397 8.864841 39 H 8.627367 7.300641 6.945514 7.076295 7.214026 40 H 6.852101 5.157040 4.631849 4.613886 4.789674 41 H 4.018938 3.824933 2.724814 3.863058 3.818589 42 H 5.547951 6.136021 5.437773 6.176707 6.060235 43 H 5.032129 5.080038 4.700874 5.099205 5.349862 44 H 2.725311 1.091289 2.189217 2.816714 4.227740 45 H 3.301874 1.091375 2.177675 2.730103 4.176259 46 H 6.076533 4.224443 2.785659 2.169509 1.092370 47 H 6.849001 4.712426 3.515163 2.172171 1.093076 48 H 5.880697 4.241899 2.830550 2.174885 1.092717 16 17 18 19 20 16 C 0.000000 17 C 2.433536 0.000000 18 C 2.229672 1.371845 0.000000 19 C 7.741019 6.611665 5.700243 0.000000 20 C 3.597209 2.535870 1.469601 4.230744 0.000000 21 C 4.722787 3.029481 2.503048 3.718120 1.402969 22 C 5.979285 4.406979 3.774585 2.452512 2.424766 23 C 6.327950 5.207340 4.270881 1.429374 2.801371 24 C 5.544850 4.943944 3.764449 2.453123 2.424946 25 C 4.161192 3.763476 2.486655 3.719346 1.402342 26 C 3.865350 6.248381 5.758948 10.299529 6.767632 27 C 4.873465 7.239231 6.556009 10.533185 7.373641 28 C 6.128296 8.532129 7.908951 11.868474 8.753620 29 C 6.579162 8.992136 8.556293 12.919163 9.552038 30 C 5.874374 8.221734 7.968523 12.739186 9.100147 31 C 4.532822 6.859869 6.616019 11.498130 7.771679 32 H 6.759837 7.926887 7.042261 8.887322 7.135574 33 H 5.733940 7.630525 7.224111 11.294773 8.086236 34 H 2.436450 4.187274 3.172073 7.107270 3.783423 35 H 2.119204 4.263230 4.332658 9.804425 5.702917 36 H 3.492389 1.080534 2.215437 6.607175 2.940039 37 H 4.828987 2.742767 2.729727 4.583597 2.162930 38 H 6.867076 5.070765 4.648815 2.674288 3.408238 39 H 6.186984 5.882958 4.633999 2.675808 3.408379 40 H 3.782589 4.033726 2.686786 4.593738 2.151960 41 H 4.890222 7.135948 6.276762 9.768436 6.907713 42 H 7.643463 10.058867 9.632746 13.936841 10.622364 43 H 6.519786 8.782627 8.670691 13.633602 9.877075 44 H 3.386153 5.145780 5.014066 9.891843 6.135464 45 H 2.552734 3.923724 3.538253 8.138380 4.485874 46 H 2.767201 4.799097 4.190072 8.575059 5.086084 47 H 2.690966 4.482744 4.394996 9.432639 5.580704 48 H 3.436291 5.707348 5.404178 10.242942 6.527314 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411869 1.402654 0.000000 24 C 2.789708 2.427385 1.401645 0.000000 25 C 2.415178 2.789821 2.411946 1.386240 0.000000 26 C 8.039600 9.081974 9.038681 7.930996 6.719728 27 C 8.704861 9.613807 9.370873 8.149853 7.064302 28 C 10.088203 10.997412 10.730154 9.487179 8.425866 29 C 10.850368 11.859261 11.718328 10.529849 9.387161 30 C 10.333044 11.441833 11.463713 10.369749 9.138218 31 C 8.978883 10.111415 10.194586 9.152966 7.889907 32 H 7.904708 8.354872 8.091854 7.334033 6.825695 33 H 9.100938 10.065303 10.126255 9.224653 8.168078 34 H 5.112300 6.006603 5.854107 4.737780 3.546010 35 H 6.804014 8.074270 8.404102 7.546940 6.171694 36 H 2.932804 4.252936 5.275182 5.287129 4.290260 37 H 1.085125 2.133253 3.390000 3.874587 3.403605 38 H 2.147554 1.084680 2.158794 3.409646 3.874470 39 H 3.874483 3.409955 2.158021 1.084783 2.148491 40 H 3.396989 3.873995 3.395402 2.143290 1.084196 41 H 8.256447 9.050777 8.676678 7.403948 6.419681 42 H 11.927674 12.925569 12.755759 11.546667 10.425806 43 H 11.063675 12.224667 12.329522 11.281308 10.017098 44 H 7.098900 8.258059 8.572887 7.796659 6.560095 45 H 5.424844 6.527449 6.829545 6.111752 4.920623 46 H 6.443348 7.430247 7.308781 6.150697 4.920427 47 H 6.779215 7.934808 8.088887 7.122670 5.810879 48 H 7.833183 8.935974 8.936122 7.822771 6.540582 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410341 1.386754 0.000000 29 C 2.829025 2.430363 1.386488 0.000000 30 C 2.445758 2.787313 2.383265 1.391374 0.000000 31 C 1.396677 2.380986 2.724493 2.396608 1.385587 32 H 5.644793 5.637412 6.466319 7.231870 7.238387 33 H 3.156876 3.669378 4.083135 4.086306 3.621152 34 H 3.196419 3.611161 4.996436 5.879363 5.636521 35 H 2.764350 4.042395 5.000475 5.057251 4.104133 36 H 7.302470 8.315395 9.603111 10.032450 9.217355 37 H 8.341287 9.147773 10.518160 11.166631 10.524864 38 H 10.059815 10.637192 12.023045 12.855512 12.391986 39 H 8.155097 8.189309 9.472429 10.607497 10.589167 40 H 5.901476 6.129639 7.468369 8.478527 8.321513 41 H 2.147287 1.082752 2.148509 3.405921 3.869980 42 H 3.912986 3.406723 2.148599 1.084163 2.164935 43 H 3.412907 3.871237 3.381250 2.164844 1.084463 44 H 2.739565 3.988624 4.928094 4.985202 4.051260 45 H 3.462541 4.491523 5.717413 6.140436 5.434902 46 H 3.323908 3.654246 4.734619 5.439582 5.222662 47 H 4.008301 4.727558 5.639524 5.960115 5.406001 48 H 2.666690 3.192159 3.928171 4.235470 3.847310 31 32 33 34 35 31 C 0.000000 32 H 6.494753 0.000000 33 H 3.120103 4.161970 0.000000 34 H 4.435950 5.006117 4.959060 0.000000 35 H 2.832675 7.123778 4.789256 3.483151 0.000000 36 H 7.857598 8.729079 8.554713 5.229504 5.206532 37 H 9.147356 8.357498 9.276688 5.639870 6.816814 38 H 11.045531 9.106931 10.905047 7.029674 8.942921 39 H 9.449570 7.392241 9.500078 5.025963 8.085420 40 H 7.132651 6.467460 7.581506 2.762793 5.630414 41 H 3.369428 5.293163 4.222506 3.170526 4.522617 42 H 3.390724 8.016442 4.853489 6.933313 6.064348 43 H 2.136237 8.028179 4.130807 6.557841 4.576137 44 H 2.806474 5.154399 2.687251 3.641617 2.564339 45 H 4.106442 4.594277 3.791789 2.555200 3.019972 46 H 4.248092 7.415139 6.252349 2.655934 3.062777 47 H 4.428553 8.594325 6.840435 3.887405 2.514399 48 H 3.065340 7.890527 5.742620 3.750474 2.475874 36 37 38 39 40 36 H 0.000000 37 H 2.314392 0.000000 38 H 4.713652 2.457741 0.000000 39 H 6.300992 4.959326 4.305094 0.000000 40 H 4.761723 4.300235 4.958654 2.473413 0.000000 41 H 8.212988 8.810196 10.095868 7.341743 5.440353 42 H 11.095246 12.249795 13.927138 11.582907 9.496884 43 H 9.729009 11.172312 13.143606 11.552928 9.241980 44 H 6.037275 7.108988 9.065197 8.312345 6.118189 45 H 4.829593 5.524107 7.345298 6.684596 4.609758 46 H 5.810060 6.879645 8.455903 6.376809 4.040382 47 H 5.372798 6.966369 8.864699 7.540601 5.153005 48 H 6.703385 8.113191 9.925558 8.087938 5.702524 41 42 43 44 45 41 H 0.000000 42 H 4.291191 0.000000 43 H 4.953980 2.523414 0.000000 44 H 4.473526 5.985309 4.530414 0.000000 45 H 4.567325 7.199649 6.085406 1.772518 0.000000 46 H 3.495148 6.394348 6.057438 4.767450 4.406576 47 H 4.897073 6.873853 5.985343 4.912637 4.822301 48 H 3.556668 5.132145 4.543812 4.416886 4.736664 46 47 48 46 H 0.000000 47 H 1.775522 0.000000 48 H 1.774444 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297457 0.0722168 0.0655094 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2608882052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.001501 0.000240 -0.000069 Rot= 1.000000 -0.000002 -0.000012 0.000039 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2142 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2988 2787. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521055 A.U. after 7 cycles NFock= 7 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 -0.000009442 -0.000005926 0.000005035 2 9 0.000004120 0.000004306 -0.000004667 3 9 0.000007679 -0.000000541 -0.000005591 4 8 0.000008914 0.000004760 -0.000017853 5 7 -0.000025742 0.000014466 -0.000008480 6 7 0.000011589 0.000018303 -0.000006414 7 7 0.000010733 -0.000004842 0.000007674 8 7 -0.000017256 0.000004226 -0.000011566 9 7 -0.000000752 0.000004146 -0.000004156 10 6 0.000023238 -0.000003089 0.000013871 11 6 -0.000015060 -0.000020659 0.000007900 12 6 0.000002643 -0.000018685 -0.000009290 13 6 -0.000011829 0.000028515 -0.000014184 14 6 -0.000001400 -0.000016200 -0.000001364 15 6 0.000004740 -0.000000261 0.000003582 16 6 0.000025967 0.000000777 0.000005535 17 6 0.000001976 0.000013253 -0.000009091 18 6 0.000002832 -0.000013403 0.000014211 19 6 0.000001972 -0.000012275 0.000008238 20 6 0.000002229 0.000001052 -0.000004777 21 6 -0.000001364 -0.000002832 -0.000016696 22 6 0.000012076 -0.000005363 -0.000004302 23 6 -0.000005852 0.000005239 0.000000392 24 6 -0.000002660 0.000000351 0.000004224 25 6 -0.000008637 0.000006942 0.000004972 26 6 0.000002255 -0.000007668 0.000000411 27 6 0.000003286 0.000001994 -0.000001495 28 6 -0.000015407 0.000003966 0.000013024 29 6 0.000008000 -0.000000114 -0.000003288 30 6 -0.000000197 0.000001296 -0.000001084 31 6 -0.000009937 0.000003488 0.000002973 32 1 0.000003448 0.000002432 0.000000981 33 1 -0.000003158 0.000002437 0.000001526 34 1 -0.000005172 -0.000013020 0.000024423 35 1 0.000003124 0.000000325 0.000002249 36 1 0.000000346 0.000000678 0.000000166 37 1 -0.000000849 -0.000002641 0.000000713 38 1 0.000001467 -0.000001713 -0.000001776 39 1 -0.000002031 0.000000138 0.000001990 40 1 -0.000001761 -0.000001108 -0.000000717 41 1 0.000000063 0.000000812 -0.000002146 42 1 -0.000000392 0.000000904 0.000001517 43 1 0.000000365 0.000000997 -0.000000272 44 1 -0.000001593 0.000002179 -0.000002065 45 1 0.000002693 0.000002089 0.000004754 46 1 -0.000001512 0.000000143 -0.000002393 47 1 -0.000003448 -0.000002264 -0.000000510 48 1 -0.000000306 0.000002392 0.000003816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028515 RMS 0.000008421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028210 RMS 0.000005140 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= -8.69D-08 DEPred=-8.06D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.12D-03 DXMaxT set to 6.68D-02 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00233 0.00295 0.00329 0.00726 0.00901 Eigenvalues --- 0.00939 0.01047 0.01298 0.01548 0.01610 Eigenvalues --- 0.01791 0.01869 0.02055 0.02058 0.02067 Eigenvalues --- 0.02129 0.02136 0.02155 0.02173 0.02174 Eigenvalues --- 0.02179 0.02202 0.02204 0.02209 0.02227 Eigenvalues --- 0.02228 0.02236 0.02251 0.02260 0.02264 Eigenvalues --- 0.02378 0.02455 0.02477 0.02537 0.03075 Eigenvalues --- 0.04427 0.04601 0.04808 0.05131 0.05448 Eigenvalues --- 0.05546 0.05609 0.05657 0.05962 0.06591 Eigenvalues --- 0.06991 0.08201 0.08385 0.09630 0.12711 Eigenvalues --- 0.15350 0.15460 0.15763 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16017 0.16033 0.16136 0.16794 0.18147 Eigenvalues --- 0.18807 0.19635 0.20347 0.21605 0.22058 Eigenvalues --- 0.22406 0.22638 0.22912 0.23370 0.23643 Eigenvalues --- 0.23971 0.24583 0.24884 0.24970 0.24991 Eigenvalues --- 0.25042 0.25066 0.25214 0.25837 0.26309 Eigenvalues --- 0.27116 0.27431 0.29091 0.29659 0.30602 Eigenvalues --- 0.30970 0.32739 0.33717 0.34412 0.34460 Eigenvalues --- 0.34531 0.34589 0.34707 0.34794 0.35322 Eigenvalues --- 0.35414 0.35444 0.35449 0.35485 0.35493 Eigenvalues --- 0.35666 0.35829 0.35867 0.35966 0.36299 Eigenvalues --- 0.38791 0.39373 0.40995 0.41620 0.42333 Eigenvalues --- 0.42928 0.43479 0.45367 0.46299 0.46376 Eigenvalues --- 0.46666 0.46778 0.46892 0.47413 0.47605 Eigenvalues --- 0.47814 0.48005 0.49974 0.50856 0.51948 Eigenvalues --- 0.53256 0.54050 0.55421 0.56052 0.59474 Eigenvalues --- 0.63067 0.65365 1.25987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.82086590D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12000 0.10898 -0.12668 -0.06002 -0.17642 RFO-DIIS coefs: 0.02368 0.08038 0.01917 -0.00324 0.01415 Iteration 1 RMS(Cart)= 0.00032339 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28466 0.00001 0.00007 -0.00001 0.00006 3.28472 R2 3.24119 -0.00001 0.00001 -0.00001 -0.00001 3.24118 R3 2.56097 -0.00000 -0.00001 -0.00000 -0.00001 2.56096 R4 2.53910 0.00001 0.00002 0.00000 0.00003 2.53913 R5 2.65112 0.00001 0.00000 0.00003 0.00003 2.65115 R6 1.84623 0.00003 -0.00011 0.00010 -0.00001 1.84622 R7 2.55169 0.00002 0.00000 0.00003 0.00004 2.55173 R8 2.54434 -0.00002 0.00001 -0.00004 -0.00003 2.54431 R9 2.73117 0.00001 0.00003 -0.00000 0.00003 2.73120 R10 2.49761 0.00000 -0.00001 0.00001 -0.00001 2.49761 R11 2.56657 -0.00000 0.00001 -0.00001 0.00000 2.56658 R12 2.49707 0.00002 -0.00001 0.00004 0.00003 2.49710 R13 2.46528 -0.00002 -0.00003 -0.00001 -0.00004 2.46524 R14 2.60508 0.00000 0.00002 -0.00001 0.00002 2.60510 R15 2.19770 -0.00000 0.00000 -0.00000 0.00000 2.19770 R16 2.04430 0.00000 -0.00001 0.00001 0.00001 2.04430 R17 2.04295 0.00000 -0.00000 0.00001 0.00000 2.04295 R18 2.93717 -0.00000 -0.00004 0.00001 -0.00003 2.93714 R19 2.06224 0.00000 0.00000 0.00000 0.00001 2.06224 R20 2.06240 0.00000 -0.00001 0.00001 0.00000 2.06240 R21 2.95985 0.00001 -0.00003 0.00005 0.00002 2.95987 R22 2.88181 0.00000 -0.00006 0.00004 -0.00002 2.88179 R23 2.89966 -0.00000 -0.00001 0.00000 -0.00001 2.89966 R24 2.84256 -0.00000 -0.00001 -0.00001 -0.00001 2.84255 R25 2.06653 -0.00000 -0.00000 -0.00001 -0.00001 2.06652 R26 2.06428 -0.00000 -0.00000 -0.00000 -0.00001 2.06427 R27 2.06561 0.00000 0.00000 0.00001 0.00001 2.06563 R28 2.06494 -0.00000 0.00001 -0.00001 -0.00001 2.06493 R29 2.59241 -0.00000 -0.00000 0.00000 -0.00000 2.59241 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77714 -0.00001 0.00001 -0.00002 -0.00001 2.77714 R32 2.70113 0.00001 -0.00001 0.00002 0.00001 2.70114 R33 2.65123 -0.00001 0.00001 -0.00002 -0.00002 2.65121 R34 2.65004 -0.00001 0.00002 -0.00003 -0.00001 2.65003 R35 2.61766 0.00001 -0.00000 0.00001 0.00001 2.61767 R36 2.05059 0.00000 -0.00000 0.00000 -0.00000 2.05059 R37 2.65063 -0.00001 0.00001 -0.00003 -0.00002 2.65061 R38 2.04975 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R39 2.64873 -0.00000 0.00001 -0.00001 -0.00001 2.64872 R40 2.61961 0.00000 -0.00001 0.00001 0.00001 2.61962 R41 2.04994 -0.00000 0.00000 -0.00001 -0.00001 2.04994 R42 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00001 -0.00000 0.00000 2.63780 R44 2.63934 0.00001 -0.00003 0.00003 0.00001 2.63934 R45 2.62059 -0.00001 -0.00001 -0.00001 -0.00002 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62008 -0.00001 0.00001 -0.00001 -0.00000 2.62008 R48 2.62932 0.00000 -0.00001 0.00000 -0.00000 2.62931 R49 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R50 2.61838 0.00000 0.00001 0.00000 0.00001 2.61839 R51 2.04934 0.00000 -0.00000 0.00000 0.00000 2.04934 A1 1.56394 -0.00000 -0.00000 -0.00002 -0.00002 1.56391 A2 1.85864 -0.00000 -0.00005 0.00007 0.00003 1.85866 A3 1.91343 -0.00001 0.00004 -0.00008 -0.00004 1.91340 A4 2.10954 0.00001 -0.00007 0.00008 0.00001 2.10955 A5 2.25977 0.00000 0.00003 -0.00001 0.00002 2.25979 A6 1.78696 0.00002 -0.00008 0.00013 0.00005 1.78700 A7 1.78464 0.00001 -0.00005 0.00007 0.00002 1.78466 A8 1.96130 0.00000 0.00001 0.00001 0.00001 1.96131 A9 2.01113 -0.00002 0.00009 -0.00013 -0.00004 2.01108 A10 2.12115 0.00001 -0.00004 0.00008 0.00004 2.12119 A11 2.15088 0.00001 -0.00004 0.00005 0.00001 2.15089 A12 1.92862 0.00000 0.00000 0.00001 0.00001 1.92863 A13 2.14605 -0.00000 0.00003 -0.00003 -0.00000 2.14605 A14 2.20847 -0.00000 -0.00004 0.00003 -0.00001 2.20846 A15 1.96927 0.00001 0.00003 0.00002 0.00005 1.96932 A16 1.89953 -0.00000 -0.00001 -0.00002 -0.00003 1.89950 A17 1.85710 -0.00001 -0.00002 -0.00002 -0.00004 1.85706 A18 1.92794 -0.00001 0.00003 -0.00004 -0.00001 1.92793 A19 1.91204 0.00000 -0.00005 0.00006 0.00001 1.91205 A20 1.89545 0.00000 0.00001 0.00000 0.00001 1.89546 A21 1.91845 -0.00000 0.00001 -0.00005 -0.00003 1.91842 A22 1.92591 -0.00001 -0.00002 -0.00005 -0.00007 1.92585 A23 1.87118 0.00000 -0.00006 0.00006 -0.00001 1.87117 A24 1.90739 0.00000 0.00000 0.00000 0.00001 1.90740 A25 1.91467 0.00000 0.00007 -0.00000 0.00007 1.91474 A26 1.92604 0.00000 0.00000 0.00003 0.00004 1.92608 A27 1.94649 0.00000 -0.00003 0.00005 0.00002 1.94652 A28 1.92854 -0.00000 -0.00001 -0.00001 -0.00002 1.92852 A29 1.88422 -0.00000 0.00004 -0.00004 0.00001 1.88423 A30 1.91090 -0.00000 0.00000 0.00001 0.00001 1.91092 A31 1.90246 0.00000 -0.00004 0.00003 -0.00001 1.90245 A32 1.89002 -0.00000 0.00003 -0.00004 -0.00001 1.89001 A33 1.92381 0.00000 0.00003 0.00002 0.00005 1.92386 A34 1.92676 0.00000 -0.00005 0.00003 -0.00002 1.92674 A35 1.93089 -0.00001 0.00002 -0.00005 -0.00002 1.93086 A36 1.89662 -0.00000 -0.00002 0.00001 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2.09984 0.00000 -0.00001 0.00001 -0.00000 2.09984 A56 2.09249 -0.00000 0.00002 -0.00002 -0.00001 2.09249 A57 2.09421 0.00000 0.00000 0.00001 0.00001 2.09422 A58 2.09630 0.00000 -0.00001 0.00002 0.00000 2.09631 A59 2.09267 -0.00001 0.00001 -0.00003 -0.00002 2.09265 A60 2.09089 0.00000 -0.00001 0.00002 0.00001 2.09090 A61 2.09258 -0.00000 0.00001 -0.00002 -0.00001 2.09257 A62 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.10876 0.00000 0.00001 0.00000 0.00001 2.10877 A64 2.08246 -0.00000 -0.00002 -0.00000 -0.00003 2.08244 A65 2.09194 0.00000 0.00002 -0.00000 0.00001 2.09195 A66 2.09955 -0.00001 0.00002 -0.00002 -0.00000 2.09955 A67 2.14158 0.00001 -0.00003 0.00003 0.00001 2.14158 A68 2.04197 -0.00000 0.00000 -0.00001 -0.00001 2.04196 A69 2.09514 0.00000 -0.00001 0.00000 -0.00000 2.09514 A70 2.08627 0.00000 0.00004 -0.00000 0.00003 2.08630 A71 2.10177 -0.00000 -0.00003 0.00000 -0.00003 2.10174 A72 2.07049 -0.00000 -0.00002 0.00001 -0.00001 2.07048 A73 2.07618 -0.00000 0.00001 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0.00000 0.00000 0.00001 -3.14154 D117 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 D118 -3.14080 -0.00000 -0.00002 -0.00000 -0.00002 -3.14082 D119 -3.14116 0.00000 0.00000 0.00001 0.00001 -3.14115 D120 0.00124 -0.00000 -0.00001 -0.00000 -0.00001 0.00123 D121 3.13895 -0.00000 -0.00004 -0.00001 -0.00005 3.13890 D122 -0.00052 -0.00000 0.00000 -0.00003 -0.00002 -0.00054 D123 -0.00343 -0.00000 -0.00003 0.00000 -0.00003 -0.00346 D124 3.14028 0.00000 0.00002 -0.00002 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001944 0.000006 NO RMS Displacement 0.000323 0.000004 NO Predicted change in Energy=-2.238285D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964400 7.976865 6.694155 2 9 0 -2.005327 10.811605 2.790490 3 9 0 2.380538 9.363034 -0.051184 4 8 0 1.084848 8.431585 4.468621 5 7 0 1.112768 11.207093 5.095413 6 7 0 2.111607 10.935019 5.962393 7 7 0 2.702265 12.625275 4.578293 8 7 0 -0.486935 7.380577 6.491330 9 7 0 3.763168 4.202985 11.978553 10 6 0 3.037825 11.810153 5.611547 11 6 0 1.483044 12.212314 4.279819 12 6 0 -0.111225 10.438650 5.109477 13 6 0 -0.054362 9.196610 4.176819 14 6 0 -1.350798 8.340487 4.375793 15 6 0 -1.362871 7.114288 3.453419 16 6 0 -1.472095 7.893175 5.806825 17 6 0 -2.182700 7.278215 8.051581 18 6 0 -0.862476 7.032478 7.771259 19 6 0 2.980252 4.685924 11.266993 20 6 0 0.125151 6.437860 8.682708 21 6 0 -0.108620 6.370309 10.064405 22 6 0 0.821319 5.794822 10.914607 23 6 0 2.016702 5.278507 10.393184 24 6 0 2.265846 5.348374 9.015633 25 6 0 1.326329 5.923237 8.173903 26 6 0 0.065287 9.648570 2.725277 27 6 0 1.182183 9.293557 1.967025 28 6 0 1.293329 9.721061 0.652510 29 6 0 0.325015 10.502318 0.040669 30 6 0 -0.793844 10.863932 0.784514 31 6 0 -0.902616 10.436171 2.097929 32 1 0 3.987913 11.865326 6.125914 33 1 0 0.841129 12.608013 3.505152 34 1 0 0.914181 7.995917 5.326264 35 1 0 -2.211590 8.972227 4.139569 36 1 0 -2.732873 7.070103 8.957975 37 1 0 -1.017850 6.786818 10.485492 38 1 0 0.633167 5.749836 11.981893 39 1 0 3.190796 4.949922 8.612583 40 1 0 1.514775 5.971142 7.107285 41 1 0 1.958600 8.684812 2.413071 42 1 0 0.446234 10.817803 -0.989468 43 1 0 -1.583690 11.472986 0.358771 44 1 0 -0.939627 11.090391 4.826805 45 1 0 -0.259679 10.114386 6.140942 46 1 0 -0.479335 6.497625 3.633295 47 1 0 -2.254816 6.509282 3.635711 48 1 0 -1.365902 7.421372 2.404747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918757 0.000000 3 F 8.717191 5.423033 0.000000 4 O 4.642864 4.246152 4.793229 0.000000 5 N 5.441842 3.897640 5.612063 2.845539 0.000000 6 N 5.920472 5.198591 6.221460 3.090755 1.350317 7 N 7.628609 5.352296 5.672547 4.496121 2.192066 8 N 2.556273 5.270075 7.413300 2.768839 4.376055 9 N 9.350251 12.703145 13.162535 9.025161 10.171517 10 C 7.203668 5.864200 6.203784 4.066340 2.082287 11 C 6.599076 4.043367 5.261319 3.806326 1.346391 12 C 4.088055 3.017353 5.830803 2.422726 1.445290 13 C 4.036468 2.887279 4.881849 1.402930 2.499610 14 C 2.847935 3.007992 5.879336 2.439117 3.847654 15 C 3.716356 3.810824 5.599304 2.959263 5.057270 16 C 1.738198 4.230821 7.163765 2.935751 4.262590 17 C 1.715159 6.339983 9.530184 4.984449 5.919047 18 C 2.543640 6.355783 8.782895 4.081298 5.337523 19 C 8.190240 11.585813 12.261164 7.990019 9.170689 20 C 3.983492 7.641127 9.482842 4.759674 6.048939 21 C 4.700541 8.731119 10.838701 6.081614 7.041104 22 C 6.074964 9.957877 11.636660 6.969412 7.952398 23 C 6.765747 10.227064 11.220542 6.775744 8.001975 24 C 6.297118 9.318918 9.916543 5.619277 7.142990 25 C 4.981706 7.998576 8.977506 4.480986 6.118974 26 C 5.265509 2.375784 3.626383 2.357924 3.023864 27 C 6.424452 3.625299 2.348201 2.647726 3.667867 28 C 7.594205 4.079385 1.343649 4.033474 4.688313 29 C 7.840092 3.617689 2.351931 4.946922 5.164078 30 C 6.926061 2.344008 3.609403 4.797754 4.726180 31 C 5.605750 1.355200 4.068096 3.686266 3.693373 32 H 7.986093 6.939331 6.855776 4.792180 3.124366 33 H 6.789648 3.440950 5.054423 4.293044 2.136655 34 H 4.112770 4.783491 5.739003 0.976978 3.225582 35 H 2.843128 2.290387 6.229188 3.356646 4.118206 36 H 2.449634 7.250244 10.609875 6.048383 6.842736 37 H 4.424874 8.739970 11.366947 6.582503 7.289124 38 H 6.772173 10.819660 12.684772 7.990310 8.799732 39 H 7.122442 9.759907 9.756686 5.807703 7.472675 40 H 4.925100 7.379426 7.968573 3.633341 5.623559 41 H 6.562377 4.514246 2.590477 2.247854 3.777868 42 H 8.873636 4.505361 2.595817 5.991043 6.133644 43 H 7.366567 2.555085 4.509442 5.767329 5.456864 44 H 4.157011 2.315172 6.148336 3.360959 2.073185 45 H 3.491498 3.841735 6.773308 2.726946 2.042241 46 H 4.211004 4.652891 5.474014 2.623859 5.181859 47 H 3.465745 4.391654 6.574465 3.942378 5.961609 48 H 4.611159 3.471504 4.882362 3.359506 5.264520 6 7 8 9 10 6 N 0.000000 7 N 2.263090 0.000000 8 N 4.434665 6.429430 0.000000 9 N 9.178350 11.261631 7.633484 0.000000 10 C 1.321678 1.358174 5.728795 9.946552 0.000000 11 C 2.204003 1.321410 5.667211 11.341024 2.086283 12 C 2.432042 3.602668 3.376757 10.053787 3.471255 13 C 3.301781 4.417683 2.973559 10.018826 4.295425 14 C 4.608377 5.901503 2.478545 10.053533 5.729370 15 C 5.741509 6.939860 3.172866 10.364838 6.787841 16 C 4.703183 6.428635 1.304548 8.894701 5.976640 17 C 6.014814 8.032288 2.306616 7.760895 7.331173 18 C 5.229435 7.360828 1.378558 6.863230 6.534744 19 C 8.242846 10.385051 6.487642 1.162973 9.096265 20 C 5.618769 7.859507 2.462825 5.393739 6.839389 21 C 6.526292 8.781976 3.732376 4.832390 7.701945 22 C 7.253336 9.504837 4.877656 3.510043 8.319829 23 C 7.185892 9.394570 5.090320 2.592351 8.158992 24 C 6.368412 8.534269 4.252030 3.511806 7.344273 25 C 5.534021 7.729096 2.871031 4.834544 6.644597 26 C 4.039962 4.387265 4.430789 11.355696 4.673219 27 C 4.418279 4.497746 5.187946 11.524153 4.802000 28 C 5.508005 5.082453 6.537509 12.838555 5.656820 29 C 6.200480 5.545115 7.212181 13.928947 6.332807 30 C 5.937771 5.451409 6.692959 13.800039 6.235163 31 C 4.926304 4.892806 5.367627 12.579701 5.455310 32 H 2.100651 2.150708 6.345925 9.644446 1.081798 33 H 3.232810 2.148432 6.164990 12.287446 3.146260 34 H 3.236790 5.018731 1.923317 8.170435 4.374888 35 H 5.085791 6.138666 3.322434 10.949569 6.146291 36 H 6.883319 8.920890 3.350369 7.716398 8.183374 37 H 6.889086 9.100651 4.072807 5.635917 8.089360 38 H 8.081231 10.313396 5.836114 3.491370 9.115434 39 H 6.633968 8.684768 4.892188 3.495036 7.489485 40 H 5.129041 7.216884 2.524430 5.648973 6.216990 41 H 4.205297 4.557244 4.930909 10.716421 4.600296 42 H 7.149516 6.273483 8.285389 14.930755 7.160621 43 H 6.733885 6.123851 7.453788 14.712618 7.004551 44 H 3.259406 3.959925 4.091245 10.986361 4.117523 45 H 2.515614 4.185636 2.765526 9.230691 3.745586 46 H 5.641643 6.968766 2.991325 9.638855 6.671345 47 H 6.638241 7.928839 3.469743 10.542208 7.746948 48 H 6.090617 6.953768 4.180240 11.327980 6.995553 11 12 13 14 15 11 C 0.000000 12 C 2.525057 0.000000 13 C 3.386547 1.554268 0.000000 14 C 4.799054 2.545019 1.566296 0.000000 15 C 5.896782 3.919251 2.563507 1.534433 0.000000 16 C 5.451565 2.969462 2.523059 1.504212 2.481353 17 C 7.211740 4.789084 4.819111 3.915597 4.673552 18 C 6.672505 4.387650 4.272764 3.671313 4.347509 19 C 10.378284 8.975861 8.934525 8.922022 9.263456 20 C 7.387397 5.369374 5.286394 4.934363 5.478799 21 C 8.373999 6.411139 6.531048 6.146944 6.769918 22 C 9.254323 7.492283 7.598471 7.345379 7.885493 23 C 9.259358 7.685877 7.634398 7.544851 7.934227 24 C 8.375822 6.842473 6.603515 6.600074 6.871992 25 C 7.398712 5.643246 5.347706 5.237915 5.561778 26 C 3.316537 2.517895 1.524978 2.537830 2.998735 27 C 3.736132 3.585966 2.534095 3.623051 3.665499 28 C 4.404509 4.727818 3.809472 4.770768 4.657870 29 C 4.715454 5.087944 4.353911 5.125931 5.096525 30 C 4.384006 4.399107 3.851562 4.424393 4.637529 31 C 3.688726 3.113797 2.564728 3.127526 3.617194 32 H 3.130949 4.457744 5.221208 6.632439 7.638421 33 H 1.081083 2.861289 3.590364 4.875894 5.919570 34 H 4.381399 2.658082 1.923789 2.480374 3.077302 35 H 4.916112 2.739097 2.169186 1.093553 2.154777 36 H 8.130279 5.747267 5.878427 4.951808 5.672653 37 H 8.613992 6.561965 6.821639 6.312937 7.048144 38 H 10.089989 8.352796 8.559914 8.276494 8.864580 39 H 8.627375 7.300769 6.945604 7.076186 7.213691 40 H 6.851847 5.156912 4.631789 4.613714 4.789402 41 H 4.019225 3.825013 2.724841 3.863023 3.818512 42 H 5.548425 6.136094 5.437774 6.176766 6.060373 43 H 5.032502 5.080080 4.700875 5.099338 5.350126 44 H 2.725296 1.091292 2.189196 2.816814 4.227850 45 H 3.301842 1.091377 2.177670 2.730020 4.176171 46 H 6.076725 4.224487 2.785774 2.169537 1.092366 47 H 6.849164 4.712420 3.515185 2.172161 1.093082 48 H 5.880945 4.241903 2.830520 2.174862 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433529 0.000000 18 C 2.229672 1.371845 0.000000 19 C 7.741013 6.611726 5.700265 0.000000 20 C 3.597200 2.535882 1.469598 4.230769 0.000000 21 C 4.722835 3.029449 2.503055 3.718131 1.402960 22 C 5.979320 4.406983 3.774598 2.452514 2.424771 23 C 6.327944 5.207390 4.270898 1.429379 2.801390 24 C 5.544787 4.944011 3.764448 2.453128 2.424952 25 C 4.161116 3.763537 2.486645 3.719356 1.402337 26 C 3.865345 6.248323 5.759047 10.299795 6.767809 27 C 4.873431 7.239189 6.556085 10.533411 7.373787 28 C 6.128270 8.532087 7.909018 11.868680 8.753750 29 C 6.579193 8.992118 8.556398 12.919407 9.552205 30 C 5.874439 8.221712 7.968649 12.739464 9.100338 31 C 4.532885 6.859830 6.616148 11.498423 7.771880 32 H 6.759548 7.926300 7.042006 8.887625 7.135511 33 H 5.733969 7.630223 7.224163 11.295199 8.086440 34 H 2.436351 4.187256 3.172180 7.107528 3.783626 35 H 2.119186 4.263138 4.332656 9.804478 5.702937 36 H 3.492386 1.080533 2.215422 6.607243 2.940035 37 H 4.829109 2.742676 2.729753 4.583592 2.162927 38 H 6.867132 5.070740 4.648823 2.674284 3.408236 39 H 6.186887 5.883037 4.633991 2.675802 3.408380 40 H 3.782433 4.033789 2.686748 4.593754 2.151938 41 H 4.890186 7.135941 6.276850 9.768664 6.907871 42 H 7.643496 10.058854 9.632847 13.937074 10.622523 43 H 6.519876 8.782610 8.670827 13.633895 9.877275 44 H 3.386170 5.145589 5.014221 9.892353 6.135779 45 H 2.552522 3.923317 3.538285 8.138904 4.486147 46 H 2.767193 4.799168 4.189941 8.574634 5.085819 47 H 2.691012 4.482897 4.394895 9.432234 5.580460 48 H 3.436278 5.707397 5.404084 10.242614 6.527123 21 22 23 24 25 21 C 0.000000 22 C 1.385213 0.000000 23 C 2.411870 1.402642 0.000000 24 C 2.789688 2.427360 1.401642 0.000000 25 C 2.415150 2.789800 2.411949 1.386243 0.000000 26 C 8.039903 9.082295 9.038931 7.931124 6.719811 27 C 8.705120 9.614083 9.371083 8.149949 7.064359 28 C 10.088447 10.997671 10.730344 9.487255 8.425907 29 C 10.850660 11.859568 11.718557 10.529955 9.387231 30 C 10.333371 11.442177 11.463973 10.369880 9.138308 31 C 8.979221 10.111769 10.194860 9.153112 7.890008 32 H 7.904966 8.355232 8.092060 7.333938 6.825445 33 H 9.101361 10.065783 10.126629 9.224835 8.168163 34 H 5.112602 6.006914 5.854361 4.737924 3.546112 35 H 6.804127 8.074377 8.404149 7.546903 6.171634 36 H 2.932679 4.252885 5.275235 5.287236 4.290360 37 H 1.085124 2.133246 3.389989 3.874567 3.403585 38 H 2.147556 1.084677 2.158776 3.409620 3.874446 39 H 3.874459 3.409925 2.158009 1.084779 2.148492 40 H 3.396955 3.873973 3.395409 2.143301 1.084195 41 H 8.256708 9.051053 8.676894 7.404056 6.419754 42 H 11.927958 12.925866 12.755977 11.546761 10.425867 43 H 11.064017 12.225027 12.329794 11.281448 10.017196 44 H 7.099450 8.258650 8.573356 7.796928 6.560266 45 H 5.425357 6.528022 6.830022 6.112038 4.920781 46 H 6.443044 7.429881 7.308389 6.150314 4.920108 47 H 6.778907 7.934443 8.088518 7.122335 5.810614 48 H 7.832998 8.935732 8.935827 7.822450 6.540311 26 27 28 29 30 26 C 0.000000 27 C 1.395865 0.000000 28 C 2.410333 1.386745 0.000000 29 C 2.829040 2.430368 1.386486 0.000000 30 C 2.445766 2.787310 2.383248 1.391372 0.000000 31 C 1.396680 2.380985 2.724480 2.396617 1.385594 32 H 5.644939 5.637595 6.466592 7.232207 7.238684 33 H 3.157283 3.669847 4.083692 4.086926 3.621715 34 H 3.196407 3.611119 4.996384 5.879344 5.636520 35 H 2.764386 4.042388 5.000479 5.057324 4.104260 36 H 7.302378 8.315335 9.603053 10.032404 9.217291 37 H 8.341687 9.148124 10.518501 11.167030 10.525304 38 H 10.060197 10.637526 12.023367 12.855889 12.392403 39 H 8.155150 8.189330 9.472429 10.607522 10.589218 40 H 5.901397 6.129546 7.468270 8.478452 8.321452 41 H 2.147309 1.082751 2.148481 3.405910 3.869975 42 H 3.912998 3.406728 2.148606 1.084162 2.164932 43 H 3.412912 3.871233 3.381237 2.164842 1.084463 44 H 2.739547 3.988613 4.928072 4.985203 4.051254 45 H 3.462565 4.491583 5.717466 6.140496 5.434931 46 H 3.324088 3.654358 4.734760 5.439808 5.222940 47 H 4.008353 4.727543 5.639534 5.960217 5.406176 48 H 2.666730 3.192086 3.928156 4.235598 3.847548 31 32 33 34 35 31 C 0.000000 32 H 6.494954 0.000000 33 H 3.120549 4.161998 0.000000 34 H 4.435960 5.005956 4.959155 0.000000 35 H 2.832815 7.123863 4.789626 3.483084 0.000000 36 H 7.857512 8.728327 8.554252 5.229480 5.206424 37 H 9.147802 8.357920 9.277245 5.640239 6.817020 38 H 11.045955 9.107471 10.905640 7.030025 8.943069 39 H 9.449638 7.392004 9.500166 5.026027 8.085330 40 H 7.132595 6.466908 7.581373 2.762691 5.630244 41 H 3.369440 5.293296 4.222900 3.170501 4.522597 42 H 3.390731 8.016824 4.854111 6.933288 6.064421 43 H 2.136239 8.028489 4.131313 6.557847 4.576296 44 H 2.806447 5.154499 2.687199 3.641680 2.564527 45 H 4.106442 4.594350 3.791747 2.555301 3.019930 46 H 4.248371 7.414962 6.252750 2.655731 3.062789 47 H 4.428732 8.594183 6.840792 3.887235 2.514327 48 H 3.065580 7.890446 5.743093 3.750219 2.475873 36 37 38 39 40 36 H 0.000000 37 H 2.314058 0.000000 38 H 4.713535 2.457724 0.000000 39 H 6.301136 4.959302 4.305064 0.000000 40 H 4.761857 4.300209 4.958630 2.473430 0.000000 41 H 8.212975 8.810540 10.096198 7.341775 5.440278 42 H 11.095206 12.250188 13.927507 11.582920 9.496806 43 H 9.728942 11.172772 13.144043 11.552986 9.241927 44 H 6.036970 7.109683 9.065897 8.312512 6.118119 45 H 4.829082 5.524731 7.345964 6.684795 4.609662 46 H 5.810196 6.879406 8.455527 6.376406 4.040083 47 H 5.373040 6.966105 8.864308 7.540262 5.152790 48 H 6.703491 8.113091 9.925323 8.087570 5.702222 41 42 43 44 45 41 H 0.000000 42 H 4.291174 0.000000 43 H 4.953976 2.523411 0.000000 44 H 4.473549 5.985311 4.530400 0.000000 45 H 4.567435 7.199712 6.085417 1.772531 0.000000 46 H 3.495176 6.394572 6.057749 4.767581 4.406529 47 H 4.897004 6.873958 5.985574 4.912737 4.822191 48 H 3.556495 5.132278 4.544119 4.416987 4.736582 46 47 48 46 H 0.000000 47 H 1.775521 0.000000 48 H 1.774441 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297495 0.0722127 0.0655089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2428086903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000744 0.000096 -0.000007 Rot= 1.000000 -0.000000 -0.000009 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3143 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 3116 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521057 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003144 -0.000002987 0.000005426 2 9 0.000001392 -0.000000938 0.000000249 3 9 -0.000000262 0.000001643 -0.000000964 4 8 0.000007540 0.000005445 -0.000020245 5 7 -0.000004011 0.000004656 0.000004053 6 7 0.000002050 -0.000001464 0.000001532 7 7 -0.000000498 0.000001959 0.000001792 8 7 -0.000001581 0.000002119 -0.000006157 9 7 -0.000003687 0.000000891 -0.000004445 10 6 -0.000001395 -0.000001456 -0.000000126 11 6 0.000001942 -0.000007389 -0.000001318 12 6 0.000003950 0.000000449 -0.000002252 13 6 0.000001638 0.000006830 -0.000004794 14 6 0.000004585 -0.000009947 -0.000003306 15 6 -0.000001286 0.000000761 0.000003004 16 6 -0.000006857 -0.000001492 0.000003552 17 6 -0.000000559 0.000006494 -0.000006201 18 6 0.000001795 -0.000006233 0.000008912 19 6 0.000004350 -0.000004198 0.000005944 20 6 0.000002448 0.000001276 -0.000007069 21 6 -0.000000576 -0.000003053 -0.000004434 22 6 0.000000475 -0.000000223 -0.000003712 23 6 -0.000000683 -0.000000928 -0.000000857 24 6 -0.000004254 0.000001078 -0.000000341 25 6 -0.000002610 0.000004025 0.000002385 26 6 0.000001990 0.000000319 -0.000000767 27 6 0.000001994 -0.000000094 0.000000192 28 6 -0.000002958 0.000001726 -0.000000432 29 6 0.000005579 -0.000000035 -0.000000019 30 6 -0.000001245 0.000000940 0.000003359 31 6 -0.000005626 0.000005190 -0.000003199 32 1 -0.000000027 0.000000379 0.000000591 33 1 -0.000000883 0.000000457 0.000000041 34 1 -0.000003362 -0.000011715 0.000024613 35 1 0.000000427 0.000004638 0.000000525 36 1 -0.000002086 0.000000003 -0.000000639 37 1 -0.000000339 -0.000002334 0.000001386 38 1 -0.000000104 -0.000001594 -0.000000101 39 1 0.000000012 -0.000000594 -0.000000283 40 1 0.000000918 -0.000002195 -0.000000284 41 1 -0.000001314 0.000000895 0.000000822 42 1 0.000000523 0.000000678 0.000000824 43 1 0.000000233 0.000000868 -0.000000073 44 1 -0.000001566 0.000000935 0.000001241 45 1 0.000000061 0.000000922 0.000002655 46 1 0.000000669 0.000001534 -0.000000656 47 1 -0.000000006 -0.000000097 -0.000000896 48 1 0.000000060 0.000001855 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024613 RMS 0.000004122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027478 RMS 0.000002439 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= -2.01D-08 DEPred=-2.24D-08 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.85D-03 DXMaxT set to 6.68D-02 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00202 0.00310 0.00345 0.00676 0.00788 Eigenvalues --- 0.00942 0.01010 0.01310 0.01567 0.01608 Eigenvalues --- 0.01791 0.01867 0.02050 0.02056 0.02067 Eigenvalues --- 0.02129 0.02137 0.02168 0.02173 0.02174 Eigenvalues --- 0.02180 0.02202 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02251 0.02260 0.02264 0.02285 Eigenvalues --- 0.02376 0.02463 0.02485 0.02582 0.03097 Eigenvalues --- 0.04412 0.04657 0.04969 0.05164 0.05462 Eigenvalues --- 0.05570 0.05604 0.05904 0.05968 0.06599 Eigenvalues --- 0.06971 0.08273 0.08392 0.09611 0.12699 Eigenvalues --- 0.15360 0.15701 0.15815 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16017 0.16047 0.16235 0.16776 0.18202 Eigenvalues --- 0.18988 0.19718 0.20653 0.22034 0.22308 Eigenvalues --- 0.22577 0.22915 0.23272 0.23371 0.23833 Eigenvalues --- 0.23981 0.24555 0.24788 0.24962 0.24982 Eigenvalues --- 0.25024 0.25114 0.25236 0.25821 0.26920 Eigenvalues --- 0.27187 0.27433 0.29107 0.29728 0.30703 Eigenvalues --- 0.31206 0.33068 0.33745 0.34450 0.34514 Eigenvalues --- 0.34555 0.34583 0.34703 0.34803 0.35324 Eigenvalues --- 0.35414 0.35449 0.35462 0.35486 0.35492 Eigenvalues --- 0.35666 0.35834 0.35891 0.35991 0.36288 Eigenvalues --- 0.39209 0.39720 0.40967 0.41617 0.42340 Eigenvalues --- 0.42905 0.43505 0.45373 0.46007 0.46405 Eigenvalues --- 0.46651 0.46771 0.46879 0.47461 0.47632 Eigenvalues --- 0.47873 0.48046 0.49605 0.50947 0.52179 Eigenvalues --- 0.52883 0.53996 0.54670 0.56987 0.59367 Eigenvalues --- 0.62766 0.66111 1.26041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.51570187D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40361 -0.32238 -0.14792 0.06669 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024131 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28472 -0.00000 0.00003 -0.00000 0.00002 3.28474 R2 3.24118 -0.00001 -0.00000 -0.00002 -0.00002 3.24117 R3 2.56096 -0.00000 -0.00001 -0.00000 -0.00001 2.56095 R4 2.53913 0.00000 0.00002 -0.00001 0.00001 2.53914 R5 2.65115 0.00001 0.00001 0.00001 0.00002 2.65118 R6 1.84622 0.00003 -0.00000 0.00004 0.00004 1.84626 R7 2.55173 0.00000 0.00002 -0.00001 0.00001 2.55174 R8 2.54431 -0.00000 -0.00002 0.00001 -0.00001 2.54430 R9 2.73120 -0.00000 0.00001 -0.00001 -0.00000 2.73120 R10 2.49761 -0.00000 -0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 -0.00000 0.00000 0.00000 2.56658 R12 2.49710 -0.00000 0.00002 -0.00002 0.00000 2.49711 R13 2.46524 -0.00000 -0.00002 -0.00000 -0.00002 2.46522 R14 2.60510 0.00000 0.00001 0.00000 0.00001 2.60511 R15 2.19770 -0.00001 -0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 0.00000 2.04295 R18 2.93714 0.00000 -0.00003 0.00002 -0.00001 2.93713 R19 2.06224 0.00000 0.00001 0.00000 0.00001 2.06225 R20 2.06240 0.00000 0.00001 -0.00000 0.00000 2.06241 R21 2.95987 0.00000 -0.00000 0.00002 0.00001 2.95988 R22 2.88179 0.00000 -0.00002 0.00002 -0.00000 2.88179 R23 2.89966 -0.00000 -0.00000 -0.00001 -0.00002 2.89964 R24 2.84255 0.00000 -0.00001 0.00001 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00001 -0.00001 0.00000 2.06563 R28 2.06493 -0.00000 -0.00001 0.00000 -0.00000 2.06493 R29 2.59241 0.00000 -0.00000 0.00000 0.00000 2.59241 R30 2.04191 0.00000 -0.00000 0.00000 0.00000 2.04191 R31 2.77714 -0.00001 -0.00000 -0.00001 -0.00001 2.77712 R32 2.70114 0.00000 0.00001 -0.00000 0.00001 2.70114 R33 2.65121 -0.00000 -0.00002 0.00001 -0.00001 2.65120 R34 2.65003 -0.00000 -0.00002 0.00001 -0.00001 2.65002 R35 2.61767 -0.00000 0.00001 -0.00001 0.00000 2.61767 R36 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R37 2.65061 -0.00000 -0.00002 0.00001 -0.00001 2.65060 R38 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 R39 2.64872 -0.00000 -0.00001 0.00000 -0.00000 2.64872 R40 2.61962 -0.00000 0.00001 -0.00001 -0.00000 2.61962 R41 2.04994 0.00000 -0.00001 0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63934 0.00001 0.00000 0.00001 0.00001 2.63935 R45 2.62057 0.00000 -0.00001 0.00001 -0.00000 2.62056 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.62008 -0.00000 -0.00001 -0.00000 -0.00001 2.62007 R48 2.62931 0.00000 0.00000 0.00000 0.00000 2.62932 R49 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R50 2.61839 -0.00000 0.00001 -0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 -0.00001 0.00001 -0.00001 1.56391 A2 1.85866 0.00000 0.00001 -0.00001 0.00000 1.85866 A3 1.91340 0.00000 -0.00002 0.00002 0.00000 1.91340 A4 2.10955 0.00000 0.00001 -0.00001 -0.00000 2.10955 A5 2.25979 -0.00000 0.00001 -0.00001 -0.00001 2.25978 A6 1.78700 -0.00000 0.00003 -0.00004 -0.00001 1.78700 A7 1.78466 -0.00000 0.00001 -0.00002 -0.00001 1.78466 A8 1.96131 0.00000 0.00001 -0.00000 0.00001 1.96132 A9 2.01108 0.00000 -0.00003 0.00003 0.00001 2.01109 A10 2.12119 0.00000 0.00002 -0.00002 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00002 -0.00001 2.15088 A12 1.92863 0.00000 0.00001 -0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 -0.00001 0.00001 -0.00000 2.20846 A15 1.96932 -0.00000 0.00002 -0.00002 -0.00000 1.96932 A16 1.89950 0.00000 -0.00003 0.00002 -0.00001 1.89949 A17 1.85706 -0.00000 -0.00002 0.00001 -0.00001 1.85705 A18 1.92793 -0.00000 -0.00000 -0.00001 -0.00001 1.92792 A19 1.91205 0.00000 0.00002 0.00002 0.00004 1.91209 A20 1.89546 -0.00000 0.00002 -0.00002 -0.00000 1.89546 A21 1.91842 0.00000 -0.00001 0.00002 0.00001 1.91842 A22 1.92585 -0.00000 -0.00002 -0.00001 -0.00003 1.92582 A23 1.87117 0.00000 -0.00001 0.00003 0.00002 1.87119 A24 1.90740 0.00000 0.00000 -0.00001 -0.00001 1.90739 A25 1.91474 -0.00000 0.00003 -0.00003 0.00000 1.91474 A26 1.92608 0.00000 0.00002 -0.00001 0.00001 1.92608 A27 1.94652 -0.00000 0.00002 -0.00002 0.00000 1.94652 A28 1.92852 0.00000 0.00000 -0.00001 -0.00000 1.92852 A29 1.88423 -0.00000 -0.00002 0.00000 -0.00002 1.88421 A30 1.91092 -0.00000 -0.00001 0.00002 0.00001 1.91093 A31 1.90245 0.00000 -0.00000 0.00001 0.00001 1.90246 A32 1.89001 -0.00000 -0.00000 -0.00001 -0.00001 1.89000 A33 1.92386 -0.00000 0.00002 -0.00001 0.00001 1.92387 A34 1.92674 0.00000 -0.00001 0.00001 0.00000 1.92675 A35 1.93086 -0.00000 -0.00001 -0.00001 -0.00002 1.93084 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0.00002 -0.00004 -0.00002 0.00049 D116 -3.14154 -0.00000 0.00001 -0.00001 -0.00000 -3.14154 D117 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00000 D118 -3.14082 0.00000 -0.00002 0.00003 0.00001 -3.14081 D119 -3.14115 -0.00000 0.00001 -0.00001 -0.00000 -3.14116 D120 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D121 3.13890 0.00000 -0.00001 -0.00000 -0.00001 3.13889 D122 -0.00054 0.00000 -0.00002 0.00002 -0.00000 -0.00054 D123 -0.00346 0.00000 0.00000 -0.00001 -0.00001 -0.00347 D124 3.14028 -0.00000 -0.00002 0.00002 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001498 0.000006 NO RMS Displacement 0.000241 0.000004 NO Predicted change in Energy=-6.019391D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964376 7.977093 6.694258 2 9 0 -2.005321 10.811581 2.790516 3 9 0 2.380541 9.363050 -0.051184 4 8 0 1.084843 8.431525 4.468642 5 7 0 1.112790 11.207099 5.095350 6 7 0 2.111657 10.935083 5.962325 7 7 0 2.702307 12.625180 4.578020 8 7 0 -0.486971 7.380573 6.491373 9 7 0 3.763196 4.202940 11.978502 10 6 0 3.037877 11.810162 5.611355 11 6 0 1.483086 12.212173 4.279596 12 6 0 -0.111188 10.438636 5.109479 13 6 0 -0.054350 9.196595 4.176830 14 6 0 -1.350798 8.340486 4.375833 15 6 0 -1.362895 7.114276 3.453488 16 6 0 -1.472096 7.893224 5.806880 17 6 0 -2.182692 7.278436 8.051679 18 6 0 -0.862502 7.032543 7.771330 19 6 0 2.980246 4.685867 11.266974 20 6 0 0.125112 6.437874 8.682749 21 6 0 -0.108838 6.369878 10.064390 22 6 0 0.821111 5.794371 10.914568 23 6 0 2.016682 5.278468 10.393186 24 6 0 2.265992 5.348757 9.015688 25 6 0 1.326467 5.923638 8.173980 26 6 0 0.065292 9.648544 2.725286 27 6 0 1.182187 9.293538 1.967027 28 6 0 1.293328 9.721063 0.652522 29 6 0 0.325027 10.502338 0.040691 30 6 0 -0.793838 10.863937 0.784538 31 6 0 -0.902615 10.436155 2.097947 32 1 0 3.987974 11.865395 6.125701 33 1 0 0.841156 12.607798 3.504901 34 1 0 0.914156 7.995863 5.326308 35 1 0 -2.211576 8.972246 4.139604 36 1 0 -2.732857 7.070437 8.958105 37 1 0 -1.018230 6.786031 10.485479 38 1 0 0.632810 5.749043 11.981813 39 1 0 3.191083 4.950614 8.612659 40 1 0 1.515050 5.971850 7.107401 41 1 0 1.958604 8.684785 2.413059 42 1 0 0.446248 10.817837 -0.989440 43 1 0 -1.583685 11.472994 0.358800 44 1 0 -0.939605 11.090368 4.826818 45 1 0 -0.259599 10.114413 6.140966 46 1 0 -0.479357 6.497613 3.633343 47 1 0 -2.254843 6.509277 3.635801 48 1 0 -1.365950 7.421364 2.404818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918670 0.000000 3 F 8.717224 5.423032 0.000000 4 O 4.642849 4.246162 4.793266 0.000000 5 N 5.441758 3.897603 5.611998 2.845585 0.000000 6 N 5.920434 5.198570 6.221405 3.090831 1.350324 7 N 7.628530 5.352202 5.672262 4.496098 2.192064 8 N 2.556273 5.270062 7.413359 2.768852 4.376119 9 N 9.350277 12.703111 13.162516 9.025104 10.171562 10 C 7.203619 5.864140 6.203612 4.066365 2.082283 11 C 6.598970 4.043266 5.261045 3.806263 1.346383 12 C 4.087957 3.017353 5.830785 2.422738 1.445288 13 C 4.036445 2.887271 4.881854 1.402942 2.499604 14 C 2.847944 3.007980 5.879371 2.439109 3.847654 15 C 3.716421 3.810814 5.599377 2.959241 5.057265 16 C 1.738209 4.230791 7.163806 2.935743 4.262591 17 C 1.715151 6.339907 9.530221 4.984431 5.918993 18 C 2.543646 6.355760 8.782956 4.081305 5.337562 19 C 8.190264 11.585793 12.261174 7.989983 9.170758 20 C 3.983494 7.641104 9.482890 4.759666 6.049004 21 C 4.700534 8.731244 10.838862 6.081748 7.041480 22 C 6.074965 9.957979 11.636796 6.969512 7.952736 23 C 6.765765 10.227045 11.220565 6.775715 8.002047 24 C 6.297136 9.318762 9.916443 5.619092 7.142765 25 C 4.981725 7.998405 8.977414 4.480782 6.118707 26 C 5.265489 2.375783 3.626385 2.357947 3.023830 27 C 6.424463 3.625299 2.348204 2.647757 3.667824 28 C 7.594212 4.079379 1.343654 4.033503 4.688242 29 C 7.840089 3.617691 2.351926 4.946953 5.163994 30 C 6.926030 2.344009 3.609401 4.797780 4.726108 31 C 5.605704 1.355196 4.068099 3.686289 3.693324 32 H 7.986070 6.939277 6.855617 4.792231 3.124365 33 H 6.789513 3.440809 5.054091 4.292952 2.136649 34 H 4.112742 4.783499 5.739068 0.976999 3.225653 35 H 2.843114 2.290357 6.229203 3.356639 4.118182 36 H 2.449618 7.250147 10.609911 6.048362 6.842650 37 H 4.424869 8.740244 11.367231 6.582772 7.289759 38 H 6.772163 10.819842 12.684977 7.990481 8.800235 39 H 7.122465 9.759657 9.756472 5.807397 7.472240 40 H 4.925134 7.379127 7.968354 3.632923 5.622988 41 H 6.562409 4.514248 2.590477 2.247892 3.777850 42 H 8.873635 4.505363 2.595807 5.991073 6.133553 43 H 7.366523 2.555090 4.509438 5.767355 5.456792 44 H 4.156863 2.315168 6.148325 3.360971 2.073177 45 H 3.491431 3.841758 6.773301 2.726959 2.042236 46 H 4.211102 4.652874 5.474074 2.623826 5.181858 47 H 3.465845 4.391650 6.574546 3.942355 5.961607 48 H 4.611192 3.471474 4.882446 3.359491 5.264494 6 7 8 9 10 6 N 0.000000 7 N 2.263094 0.000000 8 N 4.434783 6.429488 0.000000 9 N 9.178437 11.261738 7.633469 0.000000 10 C 1.321676 1.358176 5.728895 9.946682 0.000000 11 C 2.204005 1.321412 5.667226 11.341070 2.086281 12 C 2.432046 3.602662 3.376773 10.053767 3.471250 13 C 3.301805 4.417612 2.973586 10.018800 4.295399 14 C 4.608415 5.901453 2.478537 10.053497 5.729366 15 C 5.741545 6.939776 3.172839 10.364776 6.787822 16 C 4.703228 6.428619 1.304536 8.894684 5.976662 17 C 6.014807 8.032259 2.306612 7.760941 7.331171 18 C 5.229525 7.360888 1.378564 6.863238 6.534836 19 C 8.242963 10.385184 6.487634 1.162971 9.096424 20 C 5.618892 7.859611 2.462814 5.393753 6.839527 21 C 6.526762 8.782459 3.732417 4.832400 7.702469 22 C 7.253767 9.505298 4.877680 3.510053 8.320328 23 C 7.186017 9.394701 5.090311 2.592354 8.159153 24 C 6.368193 8.534026 4.251969 3.511807 7.344048 25 C 5.533761 7.728811 2.870954 4.834547 6.644331 26 C 4.039952 4.387121 4.430813 11.355665 4.673141 27 C 4.418256 4.497542 5.187989 11.524123 4.801885 28 C 5.507950 5.082189 6.537549 12.838527 5.656660 29 C 6.200409 5.544842 7.212216 13.928918 6.332634 30 C 5.937714 5.451194 6.692979 13.800010 6.235026 31 C 4.926276 4.892654 5.367638 12.579672 5.455219 32 H 2.100652 2.150704 6.346060 9.644637 1.081798 33 H 3.232813 2.148434 6.164967 12.287468 3.146260 34 H 3.236903 5.018764 1.923309 8.170372 4.374965 35 H 5.085802 6.138597 3.322425 10.949543 6.146264 36 H 6.883277 8.920837 3.350367 7.716479 8.183343 37 H 6.889829 9.101435 4.072910 5.635913 8.090178 38 H 8.081846 10.314079 5.836157 3.491384 9.116153 39 H 6.633498 8.684248 4.892099 3.495030 7.488971 40 H 5.128432 7.216241 2.524297 5.648967 6.216353 41 H 4.205301 4.557067 4.930969 10.716398 4.600208 42 H 7.149432 6.273189 8.285424 14.930725 7.160429 43 H 6.733825 6.123649 7.453801 14.712590 7.004416 44 H 3.259400 3.959933 4.091234 10.986336 4.117519 45 H 2.515604 4.185646 2.765568 9.230668 3.745584 46 H 5.641688 6.968678 2.991323 9.638800 6.671330 47 H 6.638282 7.928768 3.469700 10.542137 7.746939 48 H 6.090634 6.953648 4.180216 11.327922 6.995507 11 12 13 14 15 11 C 0.000000 12 C 2.525045 0.000000 13 C 3.386441 1.554262 0.000000 14 C 4.798971 2.545016 1.566303 0.000000 15 C 5.896662 3.919241 2.563507 1.534424 0.000000 16 C 5.451516 2.969438 2.523063 1.504211 2.481358 17 C 7.211678 4.789001 4.819091 3.915590 4.673583 18 C 6.672522 4.387641 4.272782 3.671315 4.347510 19 C 10.378354 8.975860 8.934517 8.921996 9.263402 20 C 7.387447 5.369375 5.286403 4.934346 5.478765 21 C 8.374394 6.411391 6.531207 6.146986 6.769846 22 C 9.254688 7.492492 7.598598 7.345403 7.885414 23 C 9.259426 7.685878 7.634395 7.544827 7.934176 24 C 8.375559 6.842245 6.603363 6.599990 6.871969 25 C 7.398407 5.642980 5.347533 5.237826 5.561775 26 C 3.316356 2.517890 1.524976 2.537840 2.998751 27 C 3.735900 3.585955 2.534097 3.623074 3.665541 28 C 4.404237 4.727795 3.809468 4.770791 4.657926 29 C 4.715184 5.087923 4.353910 5.125958 5.096590 30 C 4.383784 4.399092 3.851560 4.424410 4.637572 31 C 3.688551 3.113791 2.564725 3.127533 3.617212 32 H 3.130945 4.457744 5.221204 6.632459 7.638433 33 H 1.081085 2.861275 3.590225 4.875770 5.919397 34 H 4.381388 2.658099 1.923815 2.480361 3.077274 35 H 4.916020 2.739084 2.169180 1.093555 2.154778 36 H 8.130195 5.747159 5.878397 4.951801 5.672701 37 H 8.614672 6.562440 6.821946 6.313058 7.048080 38 H 10.090549 8.353131 8.560116 8.276547 8.864482 39 H 8.626872 7.300387 6.945342 7.076059 7.213682 40 H 6.851214 5.156406 4.631441 4.613566 4.789446 41 H 4.019024 3.825012 2.724852 3.863051 3.818552 42 H 5.548149 6.136070 5.437772 6.176795 6.060443 43 H 5.032307 5.080069 4.700873 5.099353 5.350164 44 H 2.725313 1.091295 2.189186 2.816792 4.227826 45 H 3.301855 1.091380 2.177693 2.730060 4.176197 46 H 6.076596 4.224475 2.785770 2.169535 1.092365 47 H 6.849059 4.712414 3.515190 2.172157 1.093084 48 H 5.880787 4.241880 2.830506 2.174836 1.092712 16 17 18 19 20 16 C 0.000000 17 C 2.433523 0.000000 18 C 2.229673 1.371846 0.000000 19 C 7.741003 6.611767 5.700274 0.000000 20 C 3.597185 2.535893 1.469591 4.230785 0.000000 21 C 4.722864 3.029415 2.503049 3.718137 1.402956 22 C 5.979336 4.406973 3.774595 2.452516 2.424773 23 C 6.327932 5.207425 4.270902 1.429384 2.801402 24 C 5.544733 4.944063 3.764443 2.453135 2.424951 25 C 4.161056 3.763593 2.486640 3.719365 1.402333 26 C 3.865350 6.248305 5.759065 10.299785 6.767817 27 C 4.873455 7.239201 6.556125 10.533407 7.373814 28 C 6.128293 8.532097 7.909057 11.868677 8.753777 29 C 6.579214 8.992115 8.556430 12.919403 9.552225 30 C 5.874444 8.221683 7.968661 12.739456 9.100343 31 C 4.532879 6.859790 6.616152 11.498412 7.771879 32 H 6.759598 7.926330 7.042135 8.887848 7.135698 33 H 5.733886 7.630134 7.224149 11.295241 8.086457 34 H 2.436326 4.187221 3.172165 7.107483 3.783598 35 H 2.119181 4.263116 4.332653 9.804461 5.702922 36 H 3.492380 1.080534 2.215423 6.607314 2.940059 37 H 4.829199 2.742593 2.729766 4.583583 2.162933 38 H 6.867165 5.070705 4.648817 2.674284 3.408236 39 H 6.186808 5.883104 4.633984 2.675805 3.408377 40 H 3.782337 4.033872 2.686750 4.593756 2.151936 41 H 4.890224 7.135978 6.276911 9.768670 6.907916 42 H 7.643518 10.058853 9.632880 13.937069 10.622544 43 H 6.519876 8.782569 8.670831 13.633885 9.877274 44 H 3.386118 5.145466 5.014183 9.892344 6.135758 45 H 2.552537 3.923249 3.538291 8.138899 4.486157 46 H 2.767223 4.799242 4.189975 8.574591 5.085809 47 H 2.691019 4.482944 4.394886 9.432167 5.580409 48 H 3.436268 5.707411 5.404081 10.242567 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385214 0.000000 23 C 2.411871 1.402636 0.000000 24 C 2.789674 2.427344 1.401640 0.000000 25 C 2.415135 2.789788 2.411953 1.386242 0.000000 26 C 8.040051 9.082415 9.038926 7.930978 6.719655 27 C 8.705275 9.614210 9.371089 8.149819 7.064227 28 C 10.088596 10.997795 10.730351 9.487133 8.425786 29 C 10.850807 11.859691 11.718561 10.529830 9.387106 30 C 10.333511 11.442293 11.463970 10.369745 9.138167 31 C 8.979360 10.111884 10.194853 9.152969 7.889854 32 H 7.905558 8.355813 8.092282 7.333746 6.825214 33 H 9.101704 10.066099 10.126668 9.224565 8.167852 34 H 5.112706 6.006986 5.854319 4.737737 3.545892 35 H 6.804183 8.074417 8.404133 7.546819 6.171543 36 H 2.932597 4.252856 5.275295 5.287342 4.290467 37 H 1.085123 2.133233 3.389979 3.874552 3.403579 38 H 2.147555 1.084677 2.158768 3.409606 3.874434 39 H 3.874443 3.409909 2.158004 1.084778 2.148490 40 H 3.396943 3.873960 3.395408 2.143296 1.084195 41 H 8.256874 9.051190 8.676911 7.403937 6.419637 42 H 11.928102 12.925987 12.755981 11.546640 10.425749 43 H 11.064151 12.225140 12.329789 11.281312 10.017054 44 H 7.099673 8.258838 8.573346 7.796703 6.560005 45 H 5.425636 6.528245 6.830022 6.111801 4.920503 46 H 6.442978 7.429805 7.308352 6.150321 4.920146 47 H 6.778755 7.934294 8.088452 7.122354 5.810664 48 H 7.832943 8.935669 8.935783 7.822423 6.540300 26 27 28 29 30 26 C 0.000000 27 C 1.395866 0.000000 28 C 2.410329 1.386743 0.000000 29 C 2.829042 2.430369 1.386483 0.000000 30 C 2.445769 2.787313 2.383244 1.391374 0.000000 31 C 1.396685 2.380990 2.724478 2.396620 1.385595 32 H 5.644881 5.637504 6.466449 7.232043 7.238554 33 H 3.157047 3.669561 4.083352 4.086576 3.621413 34 H 3.196442 3.611172 4.996435 5.879391 5.636557 35 H 2.764381 4.042393 5.000482 5.057334 4.104259 36 H 7.302350 8.315342 9.603057 10.032392 9.217247 37 H 8.341978 9.148412 10.518781 11.167313 10.525584 38 H 10.060392 10.637725 12.023564 12.856086 12.392597 39 H 8.154893 8.189082 9.472193 10.607288 10.588978 40 H 5.901086 6.129262 7.468014 8.478200 8.321183 41 H 2.147312 1.082750 2.148478 3.405907 3.869977 42 H 3.912999 3.406728 2.148603 1.084161 2.164934 43 H 3.412916 3.871237 3.381233 2.164843 1.084463 44 H 2.739546 3.988609 4.928056 4.985187 4.051241 45 H 3.462580 4.491586 5.717458 6.140491 5.434935 46 H 3.324090 3.654385 4.734801 5.439853 5.222965 47 H 4.008374 4.727588 5.639596 5.960292 5.406227 48 H 2.666737 3.192130 3.928221 4.235670 3.847587 31 32 33 34 35 31 C 0.000000 32 H 6.494875 0.000000 33 H 3.120303 4.161996 0.000000 34 H 4.435989 5.006063 4.959112 0.000000 35 H 2.832803 7.123855 4.789494 3.483072 0.000000 36 H 7.857456 8.728328 8.554143 5.229443 5.206397 37 H 9.148085 8.358809 9.277863 5.640466 6.817165 38 H 11.046148 9.108290 10.906144 7.030157 8.943144 39 H 9.449391 7.391495 9.499674 5.025737 8.085200 40 H 7.132304 6.466294 7.580761 2.762244 5.630092 41 H 3.369446 5.293235 4.222658 3.170568 4.522609 42 H 3.390733 8.016635 4.853763 6.933336 6.064432 43 H 2.136240 8.028356 4.131051 6.557880 4.576294 44 H 2.806440 5.154493 2.687223 3.641687 2.564490 45 H 4.106457 4.594349 3.791762 2.555313 3.019968 46 H 4.248376 7.414983 6.252568 2.655704 3.062791 47 H 4.428756 8.594205 6.840635 3.887197 2.514340 48 H 3.065585 7.890430 5.742873 3.750205 2.475844 36 37 38 39 40 36 H 0.000000 37 H 2.313807 0.000000 38 H 4.713450 2.457701 0.000000 39 H 6.301274 4.959287 4.305049 0.000000 40 H 4.762008 4.300210 4.958617 2.473421 0.000000 41 H 8.213011 8.810832 10.096404 7.341531 5.440000 42 H 11.095196 12.250466 13.927703 11.582691 9.496566 43 H 9.728883 11.173047 13.144235 11.552750 9.241665 44 H 6.036815 7.110129 9.066212 8.312144 6.117648 45 H 4.828983 5.525255 7.346316 6.684407 4.609144 46 H 5.810291 6.879341 8.455426 6.376435 4.040194 47 H 5.373111 6.965909 8.864108 7.540335 5.152953 48 H 6.703518 8.113053 9.925248 8.087549 5.702240 41 42 43 44 45 41 H 0.000000 42 H 4.291169 0.000000 43 H 4.953978 2.523412 0.000000 44 H 4.473553 5.985292 4.530390 0.000000 45 H 4.567444 7.199702 6.085424 1.772535 0.000000 46 H 3.495206 6.394623 6.057771 4.767557 4.406553 47 H 4.897046 6.874041 5.985622 4.912714 4.822225 48 H 3.556537 5.132356 4.544150 4.416949 4.736594 46 47 48 46 H 0.000000 47 H 1.775525 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297540 0.0722128 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2493846660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000358 -0.000021 0.000084 Rot= 1.000000 0.000002 -0.000005 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1606 1457. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1399 613. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521058 A.U. after 6 cycles NFock= 6 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 0.000005587 -0.000001871 0.000000855 2 9 -0.000000575 -0.000000058 0.000000587 3 9 -0.000002973 0.000001883 0.000001659 4 8 0.000002697 0.000004975 -0.000008900 5 7 0.000001556 -0.000008238 0.000002441 6 7 -0.000003118 0.000002187 0.000001113 7 7 0.000000856 -0.000005140 -0.000001888 8 7 0.000003825 -0.000001832 -0.000000025 9 7 -0.000002009 -0.000001635 -0.000001706 10 6 0.000000751 0.000003305 0.000000884 11 6 -0.000000299 0.000006692 0.000002718 12 6 0.000002636 0.000005849 -0.000002271 13 6 0.000002306 -0.000006047 0.000002957 14 6 0.000003339 -0.000002506 -0.000001514 15 6 -0.000003474 0.000000327 0.000000604 16 6 -0.000014963 0.000003202 -0.000000036 17 6 0.000000264 0.000002313 -0.000001900 18 6 0.000000664 -0.000002619 0.000002987 19 6 0.000001169 0.000000516 0.000000524 20 6 0.000000771 0.000000452 -0.000004955 21 6 0.000000143 -0.000002947 0.000002066 22 6 -0.000004121 0.000001476 -0.000001429 23 6 0.000002421 -0.000003467 -0.000001030 24 6 -0.000002104 -0.000000114 -0.000000843 25 6 0.000000759 0.000001583 0.000000102 26 6 0.000001572 0.000000880 -0.000001618 27 6 -0.000000174 -0.000000164 0.000001840 28 6 0.000003496 0.000000996 -0.000004773 29 6 0.000001454 -0.000000125 0.000001387 30 6 -0.000001100 0.000000977 0.000003620 31 6 -0.000001039 0.000002875 -0.000003759 32 1 0.000000077 -0.000000614 0.000000633 33 1 0.000000547 -0.000000190 0.000000750 34 1 -0.000001894 -0.000002699 0.000007646 35 1 0.000000195 0.000002438 0.000000244 36 1 -0.000002026 0.000000221 -0.000001260 37 1 0.000000129 -0.000001826 0.000000681 38 1 -0.000000651 -0.000001365 0.000000066 39 1 0.000000456 -0.000000768 -0.000001078 40 1 0.000001204 -0.000001783 0.000000348 41 1 -0.000000731 0.000000480 0.000001789 42 1 0.000000728 0.000001037 0.000000359 43 1 0.000000319 0.000000996 0.000000117 44 1 -0.000001102 -0.000000570 0.000002314 45 1 -0.000000013 -0.000000890 -0.000000228 46 1 0.000001110 0.000001057 -0.000000007 47 1 0.000001212 0.000000425 -0.000001071 48 1 0.000000123 0.000000326 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014963 RMS 0.000002712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008307 RMS 0.000001333 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= -7.84D-09 DEPred=-6.02D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.08D-03 DXMaxT set to 6.68D-02 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00311 0.00319 0.00433 0.00748 Eigenvalues --- 0.00940 0.00983 0.01316 0.01606 0.01623 Eigenvalues --- 0.01791 0.01866 0.02043 0.02057 0.02067 Eigenvalues --- 0.02129 0.02137 0.02166 0.02172 0.02174 Eigenvalues --- 0.02181 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02235 0.02250 0.02260 0.02263 0.02306 Eigenvalues --- 0.02408 0.02479 0.02491 0.02939 0.03154 Eigenvalues --- 0.04540 0.04692 0.05065 0.05171 0.05473 Eigenvalues --- 0.05571 0.05637 0.05868 0.05978 0.06638 Eigenvalues --- 0.06997 0.08397 0.08498 0.09675 0.12721 Eigenvalues --- 0.15375 0.15706 0.15856 0.15919 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16015 0.16032 0.16308 0.16796 0.18370 Eigenvalues --- 0.19026 0.19614 0.20651 0.22024 0.22376 Eigenvalues --- 0.22540 0.22900 0.23151 0.23462 0.23737 Eigenvalues --- 0.23998 0.24416 0.24647 0.24962 0.24981 Eigenvalues --- 0.25041 0.25179 0.25383 0.25825 0.26998 Eigenvalues --- 0.27129 0.27838 0.29176 0.29849 0.30855 Eigenvalues --- 0.31345 0.33127 0.33828 0.34463 0.34529 Eigenvalues --- 0.34563 0.34622 0.34772 0.34805 0.35323 Eigenvalues --- 0.35414 0.35449 0.35479 0.35488 0.35523 Eigenvalues --- 0.35667 0.35871 0.35918 0.36006 0.36318 Eigenvalues --- 0.39100 0.39766 0.41014 0.41625 0.42347 Eigenvalues --- 0.42942 0.43650 0.45368 0.46420 0.46617 Eigenvalues --- 0.46749 0.46826 0.46918 0.47519 0.47616 Eigenvalues --- 0.47870 0.48023 0.50750 0.51136 0.52020 Eigenvalues --- 0.53182 0.53746 0.54176 0.56698 0.60046 Eigenvalues --- 0.64025 0.67439 1.25955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.00356841D-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: 2.10729 -1.10729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032812 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28474 -0.00001 0.00002 -0.00002 0.00000 3.28474 R2 3.24117 -0.00000 -0.00002 0.00000 -0.00002 3.24115 R3 2.56095 0.00000 -0.00001 0.00000 -0.00001 2.56094 R4 2.53914 -0.00000 0.00001 -0.00001 0.00000 2.53914 R5 2.65118 -0.00000 0.00003 -0.00001 0.00001 2.65119 R6 1.84626 0.00001 0.00004 -0.00001 0.00003 1.84629 R7 2.55174 -0.00000 0.00001 -0.00000 0.00001 2.55175 R8 2.54430 0.00000 -0.00002 0.00001 -0.00001 2.54429 R9 2.73120 -0.00000 -0.00000 -0.00000 -0.00000 2.73120 R10 2.49761 0.00000 -0.00000 0.00000 -0.00000 2.49760 R11 2.56658 -0.00000 0.00000 -0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 0.00000 2.49711 R13 2.46522 0.00000 -0.00002 0.00001 -0.00001 2.46521 R14 2.60511 0.00000 0.00001 -0.00000 0.00001 2.60512 R15 2.19770 -0.00000 -0.00000 0.00000 -0.00000 2.19769 R16 2.04430 -0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 0.00000 2.04296 R18 2.93713 0.00000 -0.00001 0.00000 -0.00001 2.93712 R19 2.06225 -0.00000 0.00001 -0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00001 -0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00002 -0.00000 0.00001 2.95989 R22 2.88179 0.00000 -0.00001 -0.00000 -0.00001 2.88178 R23 2.89964 -0.00000 -0.00002 0.00001 -0.00001 2.89963 R24 2.84255 0.00000 -0.00000 0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00001 2.06652 R26 2.06427 0.00000 -0.00000 0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 0.00000 2.06563 R28 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R29 2.59241 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 0.00000 2.04191 R31 2.77712 0.00000 -0.00002 0.00001 -0.00001 2.77712 R32 2.70114 -0.00000 0.00001 -0.00000 0.00000 2.70115 R33 2.65120 0.00000 -0.00001 0.00001 0.00000 2.65120 R34 2.65002 0.00000 -0.00001 0.00001 -0.00000 2.65002 R35 2.61767 -0.00000 0.00000 -0.00000 -0.00000 2.61767 R36 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R37 2.65060 0.00000 -0.00001 0.00001 -0.00001 2.65059 R38 2.04974 0.00000 -0.00000 0.00000 0.00000 2.04974 R39 2.64872 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 -0.00000 0.00000 -0.00000 2.61962 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 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63935 0.00000 0.00001 -0.00000 0.00001 2.63936 R45 2.62056 0.00000 -0.00000 0.00000 -0.00000 2.62056 R46 2.04610 0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 -0.00001 0.00000 -0.00001 2.62007 R48 2.62932 0.00000 0.00000 0.00000 0.00001 2.62932 R49 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R50 2.61839 -0.00000 0.00000 -0.00001 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 -0.00001 0.00000 -0.00000 1.56390 A2 1.85866 -0.00000 0.00000 -0.00002 -0.00002 1.85864 A3 1.91340 -0.00000 0.00000 -0.00001 -0.00000 1.91340 A4 2.10955 0.00000 -0.00000 0.00000 0.00000 2.10955 A5 2.25978 -0.00000 -0.00001 0.00000 -0.00000 2.25978 A6 1.78700 0.00000 -0.00001 0.00001 -0.00000 1.78700 A7 1.78466 0.00000 -0.00001 0.00001 -0.00000 1.78466 A8 1.96132 0.00000 0.00001 0.00001 0.00001 1.96133 A9 2.01109 -0.00000 0.00001 -0.00001 -0.00000 2.01109 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15088 0.00000 -0.00001 0.00001 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 0.00000 1.92863 A13 2.14605 -0.00000 -0.00000 0.00000 -0.00000 2.14605 A14 2.20846 0.00000 -0.00000 0.00000 -0.00000 2.20846 A15 1.96932 -0.00000 -0.00000 0.00000 0.00000 1.96932 A16 1.89949 0.00000 -0.00001 0.00002 0.00001 1.89949 A17 1.85705 0.00000 -0.00001 -0.00000 -0.00001 1.85703 A18 1.92792 -0.00000 -0.00001 0.00001 -0.00000 1.92791 A19 1.91209 -0.00000 0.00004 -0.00002 0.00001 1.91210 A20 1.89546 -0.00000 -0.00000 -0.00000 -0.00001 1.89545 A21 1.91842 -0.00000 0.00001 -0.00001 0.00000 1.91843 A22 1.92582 0.00000 -0.00003 0.00003 -0.00000 1.92582 A23 1.87119 -0.00000 0.00002 -0.00002 -0.00000 1.87119 A24 1.90739 0.00000 -0.00001 0.00001 -0.00000 1.90739 A25 1.91474 -0.00000 0.00000 -0.00001 -0.00000 1.91474 A26 1.92608 -0.00000 0.00001 -0.00000 0.00001 1.92609 A27 1.94652 -0.00000 0.00000 -0.00000 0.00000 1.94652 A28 1.92852 0.00000 -0.00000 -0.00000 -0.00001 1.92851 A29 1.88421 -0.00000 -0.00002 0.00000 -0.00001 1.88420 A30 1.91093 -0.00000 0.00002 -0.00001 0.00001 1.91094 A31 1.90246 0.00000 0.00001 0.00000 0.00001 1.90247 A32 1.89000 -0.00000 -0.00001 0.00001 -0.00000 1.89000 A33 1.92387 -0.00000 0.00001 -0.00001 -0.00000 1.92386 A34 1.92675 0.00000 0.00001 0.00001 0.00001 1.92676 A35 1.93084 0.00000 -0.00003 0.00002 -0.00001 1.93083 A36 1.89662 0.00000 0.00001 -0.00000 0.00000 1.89662 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 -0.00000 -0.00000 -0.00000 1.98166 A40 2.14190 0.00001 -0.00000 0.00001 0.00001 2.14191 A41 2.15932 -0.00001 0.00000 -0.00001 -0.00001 2.15931 A42 1.92823 0.00000 0.00002 0.00000 0.00002 1.92825 A43 2.10629 -0.00000 -0.00001 -0.00001 -0.00003 2.10627 A44 2.24838 0.00000 -0.00000 0.00001 0.00001 2.24839 A45 1.98957 -0.00000 -0.00002 -0.00001 -0.00003 1.98954 A46 2.08853 -0.00000 -0.00001 0.00001 -0.00001 2.08853 A47 2.20498 0.00000 0.00003 0.00000 0.00003 2.20501 A48 2.11567 -0.00000 0.00001 -0.00000 0.00000 2.11567 A49 2.09336 0.00000 0.00001 0.00001 0.00001 2.09337 A50 2.07416 -0.00000 -0.00001 -0.00000 -0.00002 2.07414 A51 2.10902 0.00000 0.00001 0.00000 0.00001 2.10903 A52 2.09824 0.00000 0.00002 0.00000 0.00002 2.09825 A53 2.07577 -0.00000 -0.00002 -0.00000 -0.00003 2.07574 A54 2.09082 0.00000 0.00001 -0.00000 0.00001 2.09083 A55 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 -0.00000 -0.00000 0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00001 -0.00000 0.00001 2.09423 A58 2.09631 0.00000 0.00001 0.00000 0.00001 2.09632 A59 2.09264 -0.00000 -0.00001 0.00000 -0.00001 2.09263 A60 2.09090 0.00000 0.00001 0.00000 0.00001 2.09091 A61 2.09256 -0.00000 -0.00001 0.00000 -0.00000 2.09256 A62 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A63 2.10877 0.00000 0.00001 0.00000 0.00001 2.10878 A64 2.08244 0.00000 0.00000 0.00001 0.00001 2.08245 A65 2.09194 -0.00000 -0.00001 -0.00001 -0.00002 2.09193 A66 2.09955 -0.00000 0.00001 -0.00001 -0.00001 2.09955 A67 2.14158 0.00000 -0.00001 0.00001 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00001 0.00001 2.04197 A69 2.09514 -0.00000 -0.00001 -0.00000 -0.00001 2.09513 A70 2.08631 -0.00000 0.00001 -0.00001 -0.00000 2.08631 A71 2.10174 0.00000 -0.00000 0.00001 0.00001 2.10175 A72 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A73 2.07616 -0.00000 -0.00001 0.00001 -0.00001 2.07616 A74 2.13654 -0.00000 0.00001 -0.00001 0.00000 2.13655 A75 2.06250 0.00000 -0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 0.00000 2.08249 A79 2.11971 -0.00000 -0.00000 -0.00000 -0.00000 2.11971 A80 2.08098 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 -0.00000 -0.00000 0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00001 0.00000 0.00001 2.05193 A83 2.14773 -0.00000 -0.00000 -0.00000 -0.00001 2.14773 A84 3.14079 -0.00000 0.00002 -0.00001 0.00001 3.14080 A85 3.14273 0.00000 -0.00004 0.00006 0.00002 3.14276 D1 0.00067 -0.00000 -0.00000 0.00002 0.00001 0.00068 D2 3.11696 -0.00000 0.00002 -0.00002 0.00001 3.11696 D3 0.00684 0.00000 -0.00002 -0.00001 -0.00003 0.00682 D4 -3.11137 0.00000 -0.00003 -0.00001 -0.00004 -3.11140 D5 1.26252 -0.00000 -0.00002 0.00001 -0.00001 1.26251 D6 -0.84228 -0.00000 0.00001 -0.00002 -0.00001 -0.84229 D7 -2.94040 -0.00000 0.00000 -0.00002 -0.00001 -2.94042 D8 0.00213 -0.00000 0.00007 -0.00013 -0.00006 0.00207 D9 3.11439 -0.00000 -0.00007 -0.00005 -0.00012 3.11426 D10 -0.00327 0.00000 -0.00010 0.00020 0.00010 -0.00316 D11 -3.13482 0.00000 -0.00000 0.00003 0.00002 -3.13480 D12 -3.11223 0.00000 0.00006 0.00012 0.00017 -3.11206 D13 0.03940 -0.00000 0.00015 -0.00006 0.00009 0.03949 D14 -1.56844 -0.00000 -0.00006 -0.00008 -0.00014 -1.56858 D15 2.56832 -0.00000 -0.00003 -0.00011 -0.00014 2.56818 D16 0.52884 -0.00000 -0.00001 -0.00012 -0.00013 0.52871 D17 1.53735 -0.00000 -0.00023 0.00001 -0.00022 1.53713 D18 -0.60908 -0.00000 -0.00020 -0.00002 -0.00022 -0.60930 D19 -2.64856 -0.00000 -0.00019 -0.00002 -0.00021 -2.64877 D20 -0.00039 -0.00000 -0.00002 0.00001 -0.00000 -0.00039 D21 3.13364 0.00000 -0.00005 0.00007 0.00003 3.13367 D22 -0.00148 0.00000 -0.00004 0.00010 0.00006 -0.00142 D23 -3.13537 0.00000 -0.00001 0.00004 0.00003 -3.13534 D24 0.00278 -0.00000 0.00008 -0.00018 -0.00010 0.00268 D25 3.13389 0.00000 -0.00002 0.00001 -0.00001 3.13388 D26 -0.00804 0.00000 0.00002 -0.00002 0.00000 -0.00804 D27 -3.12404 0.00000 -0.00001 0.00002 0.00001 -3.12403 D28 0.01364 -0.00000 -0.00003 0.00001 -0.00002 0.01361 D29 3.14066 0.00000 -0.00001 0.00002 0.00001 3.14068 D30 0.91575 -0.00000 0.00008 -0.00013 -0.00004 0.91570 D31 3.03163 0.00000 0.00005 -0.00009 -0.00004 3.03158 D32 -1.13765 -0.00000 0.00005 -0.00009 -0.00004 -1.13769 D33 3.04625 -0.00000 0.00006 -0.00009 -0.00004 3.04622 D34 -1.12105 0.00000 0.00002 -0.00006 -0.00004 -1.12109 D35 0.99285 0.00000 0.00003 -0.00006 -0.00003 0.99282 D36 -1.14964 -0.00000 0.00007 -0.00011 -0.00004 -1.14968 D37 0.96624 0.00000 0.00003 -0.00007 -0.00004 0.96621 D38 3.08015 -0.00000 0.00004 -0.00007 -0.00003 3.08011 D39 -1.05275 0.00000 0.00000 -0.00000 -0.00000 -1.05275 D40 1.07702 -0.00000 0.00002 -0.00002 0.00001 1.07703 D41 3.14088 -0.00000 -0.00000 -0.00001 -0.00001 3.14087 D42 3.11904 -0.00000 0.00001 -0.00002 -0.00000 3.11904 D43 -1.03437 -0.00000 0.00004 -0.00003 0.00000 -1.03437 D44 1.02949 -0.00000 0.00001 -0.00003 -0.00001 1.02948 D45 1.01205 0.00000 0.00001 -0.00001 -0.00000 1.01204 D46 -3.14137 0.00000 0.00003 -0.00003 0.00001 -3.14136 D47 -1.07751 -0.00000 0.00001 -0.00002 -0.00001 -1.07752 D48 -0.01373 0.00000 -0.00005 0.00002 -0.00002 -0.01375 D49 -3.14067 0.00000 -0.00002 0.00003 0.00000 -3.14066 D50 2.06890 -0.00000 -0.00002 0.00000 -0.00002 2.06888 D51 -1.05803 -0.00000 -0.00000 0.00001 0.00000 -1.05803 D52 -2.11169 -0.00000 -0.00003 0.00000 -0.00002 -2.11171 D53 1.04456 -0.00000 -0.00000 0.00001 0.00001 1.04457 D54 1.00642 -0.00000 -0.00003 -0.00003 -0.00006 1.00636 D55 3.10191 -0.00000 -0.00001 -0.00004 -0.00005 3.10186 D56 -1.09017 0.00000 -0.00002 -0.00003 -0.00005 -1.09022 D57 -1.13347 -0.00000 -0.00004 -0.00002 -0.00006 -1.13353 D58 0.96202 -0.00000 -0.00002 -0.00003 -0.00005 0.96198 D59 3.05313 0.00000 -0.00003 -0.00002 -0.00005 3.05308 D60 3.08515 -0.00000 -0.00004 -0.00003 -0.00007 3.08509 D61 -1.10254 -0.00000 -0.00002 -0.00003 -0.00006 -1.10260 D62 0.98856 0.00000 -0.00003 -0.00002 -0.00005 0.98851 D63 2.36085 0.00000 -0.00011 0.00009 -0.00002 2.36083 D64 -0.80863 0.00000 -0.00008 0.00005 -0.00003 -0.80866 D65 -1.77177 0.00000 -0.00010 0.00008 -0.00002 -1.77179 D66 1.34194 0.00000 -0.00007 0.00004 -0.00003 1.34191 D67 0.30053 0.00000 -0.00008 0.00008 0.00000 0.30053 D68 -2.86895 0.00000 -0.00005 0.00004 -0.00001 -2.86896 D69 -0.01286 -0.00000 0.00003 0.00000 0.00003 -0.01283 D70 -3.13874 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D71 3.10292 0.00000 0.00004 0.00000 0.00005 3.10296 D72 -0.02296 -0.00000 0.00001 -0.00000 0.00001 -0.02295 D73 2.86816 0.00000 0.00052 0.00005 0.00057 2.86873 D74 -0.27515 0.00000 0.00051 0.00006 0.00056 -0.27458 D75 -0.28995 0.00000 0.00055 0.00006 0.00061 -0.28934 D76 2.84993 0.00000 0.00054 0.00007 0.00060 2.85053 D77 3.12910 0.00000 0.00003 0.00000 0.00003 3.12913 D78 -0.03184 0.00000 0.00005 0.00000 0.00006 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D97 -0.00016 0.00000 0.00001 -0.00000 0.00001 -0.00016 D98 -3.13364 0.00000 0.00002 -0.00000 0.00002 -3.13363 D99 3.13804 0.00000 0.00001 0.00000 0.00001 3.13805 D100 0.00456 0.00000 0.00002 0.00000 0.00002 0.00458 D101 -3.12785 0.00000 0.00003 -0.00001 0.00002 -3.12783 D102 0.01238 -0.00000 0.00003 -0.00000 0.00002 0.01241 D103 -0.00010 0.00000 0.00001 -0.00001 -0.00000 -0.00010 D104 3.14013 0.00000 0.00001 -0.00001 -0.00000 3.14013 D105 -0.01142 -0.00000 -0.00002 -0.00002 -0.00004 -0.01146 D106 3.12798 -0.00000 -0.00003 0.00001 -0.00003 3.12795 D107 -3.13881 -0.00000 0.00000 -0.00001 -0.00001 -3.13882 D108 0.00059 -0.00000 -0.00001 0.00001 0.00000 0.00059 D109 3.14131 0.00000 -0.00001 0.00001 0.00001 3.14131 D110 -0.00044 0.00000 0.00001 -0.00000 0.00000 -0.00043 D111 0.00109 0.00000 -0.00001 0.00001 0.00000 0.00109 D112 -3.14066 0.00000 0.00001 -0.00000 0.00000 -3.14065 D113 -3.14126 -0.00000 -0.00001 0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00001 -0.00001 0.00000 -0.00010 D115 0.00049 -0.00000 -0.00002 0.00002 -0.00000 0.00048 D116 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D117 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 D118 -3.14081 0.00000 0.00001 -0.00001 0.00001 -3.14080 D119 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 -0.00001 0.00001 0.00000 0.00123 D121 3.13889 0.00000 -0.00001 0.00002 0.00001 3.13890 D122 -0.00054 0.00000 -0.00000 0.00000 -0.00000 -0.00055 D123 -0.00347 0.00000 -0.00001 0.00002 0.00001 -0.00347 D124 3.14028 -0.00000 -0.00000 -0.00001 -0.00001 3.14027 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002040 0.000006 NO RMS Displacement 0.000328 0.000004 NO Predicted change in Energy=-4.228118D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964407 7.977256 6.694349 2 9 0 -2.005342 10.811591 2.790499 3 9 0 2.380516 9.362977 -0.051167 4 8 0 1.084786 8.431492 4.468644 5 7 0 1.112831 11.207048 5.095343 6 7 0 2.111603 10.935098 5.962456 7 7 0 2.702573 12.624801 4.577808 8 7 0 -0.487043 7.380612 6.491398 9 7 0 3.763315 4.203034 11.978419 10 6 0 3.037960 11.809978 5.611356 11 6 0 1.483289 12.211935 4.279440 12 6 0 -0.111188 10.438653 5.109455 13 6 0 -0.054393 9.196596 4.176831 14 6 0 -1.350868 8.340523 4.375866 15 6 0 -1.363014 7.114304 3.453544 16 6 0 -1.472157 7.893300 5.806925 17 6 0 -2.182709 7.278604 8.051754 18 6 0 -0.862541 7.032610 7.771378 19 6 0 2.980340 4.685961 11.266921 20 6 0 0.125090 6.437920 8.682760 21 6 0 -0.109094 6.369336 10.064333 22 6 0 0.820890 5.793849 10.914484 23 6 0 2.016736 5.278535 10.393156 24 6 0 2.266266 5.349386 9.015729 25 6 0 1.326707 5.924248 8.174046 26 6 0 0.065252 9.648520 2.725284 27 6 0 1.182147 9.293489 1.967040 28 6 0 1.293308 9.721015 0.652537 29 6 0 0.325034 10.502313 0.040699 30 6 0 -0.793834 10.863937 0.784535 31 6 0 -0.902637 10.436157 2.097941 32 1 0 3.988039 11.865192 6.125739 33 1 0 0.841454 12.607490 3.504629 34 1 0 0.914079 7.995858 5.326338 35 1 0 -2.211623 8.972321 4.139644 36 1 0 -2.732867 7.070693 8.958205 37 1 0 -1.018714 6.784990 10.485419 38 1 0 0.632393 5.748069 11.981676 39 1 0 3.191564 4.951694 8.612731 40 1 0 1.515481 5.972868 7.107521 41 1 0 1.958543 8.684719 2.413084 42 1 0 0.446273 10.817808 -0.989431 43 1 0 -1.583663 11.473009 0.358786 44 1 0 -0.939569 11.090420 4.826764 45 1 0 -0.259635 10.114470 6.140951 46 1 0 -0.479460 6.497652 3.633359 47 1 0 -2.254948 6.509299 3.635905 48 1 0 -1.366122 7.421385 2.404873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918669 0.000000 3 F 8.717247 5.423034 0.000000 4 O 4.642850 4.246167 4.793252 0.000000 5 N 5.441713 3.897652 5.611968 2.845566 0.000000 6 N 5.920335 5.198634 6.221539 3.090933 1.350328 7 N 7.628504 5.352258 5.671916 4.495886 2.192064 8 N 2.556268 5.270057 7.413354 2.768850 4.376092 9 N 9.350315 12.703083 13.162374 9.025027 10.171431 10 C 7.203544 5.864205 6.203565 4.066306 2.082286 11 C 6.598961 4.043322 5.260774 3.806094 1.346379 12 C 4.087936 3.017360 5.830754 2.422743 1.445286 13 C 4.036442 2.887270 4.881847 1.402950 2.499599 14 C 2.847952 3.007973 5.879393 2.439118 3.847652 15 C 3.716444 3.810794 5.599424 2.959246 5.057258 16 C 1.738211 4.230784 7.163817 2.935746 4.262562 17 C 1.715143 6.339894 9.530213 4.984411 5.918921 18 C 2.543657 6.355773 8.782952 4.081300 5.337527 19 C 8.190303 11.585772 12.261052 7.989913 9.170635 20 C 3.983507 7.641105 9.482848 4.759635 6.048949 21 C 4.700533 8.731440 10.838975 6.081905 7.041833 22 C 6.074972 9.958136 11.636865 6.969625 7.953010 23 C 6.765800 10.227033 11.220467 6.775656 8.001945 24 C 6.297177 9.318573 9.916177 5.618831 7.142271 25 C 4.981767 7.998203 8.977165 4.480492 6.118180 26 C 5.265494 2.375783 3.626385 2.357946 3.023840 27 C 6.424471 3.625301 2.348207 2.647742 3.667804 28 C 7.594229 4.079379 1.343656 4.033487 4.688218 29 C 7.840114 3.617693 2.351921 4.946940 5.163981 30 C 6.926053 2.344010 3.609401 4.797777 4.726115 31 C 5.605716 1.355193 4.068104 3.686294 3.693346 32 H 7.985979 6.939345 6.855609 4.792195 3.124370 33 H 6.789547 3.440855 5.053638 4.292725 2.136645 34 H 4.112718 4.783499 5.739078 0.977015 3.225617 35 H 2.843123 2.290341 6.229226 3.356643 4.118175 36 H 2.449594 7.250118 10.609903 6.048340 6.842553 37 H 4.424865 8.740638 11.367516 6.583105 7.290474 38 H 6.772154 10.820104 12.685141 7.990687 8.800731 39 H 7.122513 9.759334 9.756041 5.806976 7.471452 40 H 4.925208 7.378761 7.967932 3.632355 5.622066 41 H 6.562405 4.514246 2.590488 2.247866 3.777814 42 H 8.873665 4.505367 2.595797 5.991058 6.133537 43 H 7.366553 2.555096 4.509436 5.767355 5.456811 44 H 4.156877 2.315166 6.148271 3.360976 2.073182 45 H 3.491379 3.841744 6.773290 2.726993 2.042225 46 H 4.211157 4.652827 5.474055 2.623796 5.181813 47 H 3.465878 4.391666 6.574610 3.942347 5.961605 48 H 4.611194 3.471428 4.882541 3.359526 5.264511 6 7 8 9 10 6 N 0.000000 7 N 2.263094 0.000000 8 N 4.434761 6.429385 0.000000 9 N 9.178271 11.261456 7.633475 0.000000 10 C 1.321675 1.358176 5.728822 9.946418 0.000000 11 C 2.204004 1.321414 5.667155 11.340869 2.086282 12 C 2.432050 3.602658 3.376780 10.053725 3.471249 13 C 3.301876 4.417492 2.973585 10.018750 4.295379 14 C 4.608448 5.901373 2.478528 10.053482 5.729343 15 C 5.741608 6.939636 3.172822 10.364759 6.787789 16 C 4.703196 6.428545 1.304531 8.894693 5.976602 17 C 6.014668 8.032192 2.306600 7.760995 7.331049 18 C 5.229450 7.360811 1.378570 6.863253 6.534742 19 C 8.242801 10.384921 6.487643 1.162969 9.096173 20 C 5.618799 7.859488 2.462812 5.393771 6.839397 21 C 6.527102 8.782839 3.732477 4.832406 7.702827 22 C 7.254031 9.505583 4.877725 3.510059 8.320600 23 C 7.185875 9.394481 5.090319 2.592355 8.158937 24 C 6.367619 8.533298 4.251921 3.511811 7.343331 25 C 5.533156 7.728088 2.870886 4.834552 6.643613 26 C 4.040064 4.386976 4.430807 11.355593 4.673148 27 C 4.418384 4.497271 5.187977 11.524013 4.801853 28 C 5.508071 5.081905 6.537540 12.838406 5.656630 29 C 6.200511 5.544638 7.212212 13.928814 6.332628 30 C 5.937802 5.451094 6.692979 13.799938 6.235049 31 C 4.926364 4.892591 5.367638 12.579618 5.455252 32 H 2.100654 2.150702 6.345984 9.644327 1.081798 33 H 3.232814 2.148436 6.164896 12.287281 3.146261 34 H 3.236949 5.018578 1.923287 8.170302 4.374885 35 H 5.085806 6.138561 3.322418 10.949538 6.146248 36 H 6.883097 8.920763 3.350360 7.716576 8.183195 37 H 6.890535 9.102266 4.073039 5.635898 8.090958 38 H 8.082348 10.314667 5.836222 3.491392 9.116714 39 H 6.632601 8.683104 4.892018 3.495032 7.487851 40 H 5.127403 7.215044 2.524173 5.648958 6.215168 41 H 4.205434 4.556738 4.930946 10.716265 4.600144 42 H 7.149532 6.272979 8.285421 14.930611 7.160421 43 H 6.733904 6.123610 7.453806 14.712532 7.004459 44 H 3.259382 3.959988 4.091267 10.986327 4.117534 45 H 2.515563 4.185672 2.765594 9.230669 3.745577 46 H 5.641739 6.968448 2.991331 9.638799 6.671246 47 H 6.638321 7.928655 3.469656 10.542101 7.746901 48 H 6.090743 6.953522 4.180207 11.327917 6.995515 11 12 13 14 15 11 C 0.000000 12 C 2.525037 0.000000 13 C 3.386335 1.554259 0.000000 14 C 4.798914 2.545017 1.566309 0.000000 15 C 5.896558 3.919235 2.563508 1.534418 0.000000 16 C 5.451466 2.969431 2.523062 1.504211 2.481361 17 C 7.211633 4.788969 4.819072 3.915582 4.673589 18 C 6.672478 4.387652 4.272787 3.671322 4.347509 19 C 10.378167 8.975823 8.934474 8.921986 9.263392 20 C 7.387367 5.369376 5.286389 4.934338 5.478745 21 C 8.374762 6.411720 6.531391 6.147051 6.769772 22 C 9.254967 7.492752 7.598736 7.345449 7.885345 23 C 9.259272 7.685855 7.634361 7.544820 7.934165 24 C 8.374966 6.841921 6.603137 6.599916 6.872009 25 C 7.397803 5.642615 5.347282 5.237744 5.561831 26 C 3.316222 2.517879 1.524971 2.537847 2.998759 27 C 3.735667 3.585929 2.534086 3.623086 3.665568 28 C 4.403999 4.727762 3.809457 4.770807 4.657964 29 C 4.715007 5.087891 4.353901 5.125979 5.096629 30 C 4.383691 4.399069 3.851554 4.424428 4.637600 31 C 3.688491 3.113779 2.564725 3.127545 3.617225 32 H 3.130946 4.457746 5.221198 6.632441 7.638411 33 H 1.081086 2.861267 3.590069 4.875688 5.919238 34 H 4.381245 2.658093 1.923819 2.480359 3.077280 35 H 4.915997 2.739068 2.169176 1.093558 2.154785 36 H 8.130141 5.747106 5.878369 4.951790 5.672714 37 H 8.615447 6.563066 6.822320 6.313212 7.047996 38 H 10.091087 8.353557 8.560352 8.276623 8.864383 39 H 8.625933 7.299851 6.944972 7.075936 7.213755 40 H 6.850185 5.155730 4.630969 4.613424 4.789588 41 H 4.018757 3.824982 2.724836 3.863054 3.818573 42 H 5.547972 6.136036 5.437762 6.176817 6.060486 43 H 5.032270 5.080053 4.700872 5.099372 5.350190 44 H 2.725363 1.091298 2.189183 2.816809 4.227829 45 H 3.301873 1.091381 2.177702 2.730056 4.176194 46 H 6.076416 4.224449 2.785739 2.169525 1.092364 47 H 6.848986 4.712417 3.515196 2.172161 1.093084 48 H 5.880690 4.241878 2.830520 2.174824 1.092712 16 17 18 19 20 16 C 0.000000 17 C 2.433515 0.000000 18 C 2.229685 1.371848 0.000000 19 C 7.741015 6.611821 5.700291 0.000000 20 C 3.597187 2.535913 1.469588 4.230804 0.000000 21 C 4.722915 3.029377 2.503049 3.718141 1.402957 22 C 5.979375 4.406964 3.774597 2.452520 2.424780 23 C 6.327944 5.207473 4.270917 1.429386 2.801419 24 C 5.544702 4.944139 3.764450 2.453141 2.424955 25 C 4.161017 3.763673 2.486647 3.719373 1.402331 26 C 3.865350 6.248288 5.759067 10.299723 6.767795 27 C 4.873456 7.239182 6.556116 10.533309 7.373774 28 C 6.128299 8.532085 7.909052 11.868572 8.753739 29 C 6.579226 8.992112 8.556435 12.919314 9.552199 30 C 5.874454 8.221683 7.968674 12.739396 9.100331 31 C 4.532884 6.859783 6.616165 11.498368 7.771871 32 H 6.759534 7.926188 7.042024 8.887552 7.135546 33 H 5.733842 7.630133 7.224128 11.295071 8.086397 34 H 2.436310 4.187176 3.172136 7.107417 3.783549 35 H 2.119180 4.263111 4.332666 9.804460 5.702922 36 H 3.492368 1.080534 2.215429 6.607409 2.940100 37 H 4.829313 2.742492 2.729784 4.583569 2.162943 38 H 6.867219 5.070663 4.648815 2.674286 3.408239 39 H 6.186751 5.883198 4.633989 2.675810 3.408377 40 H 3.782273 4.033997 2.686773 4.593752 2.151939 41 H 4.890215 7.135946 6.276886 9.768550 6.907858 42 H 7.643531 10.058854 9.632886 13.936973 10.622517 43 H 6.519891 8.782577 8.670853 13.633839 9.877273 44 H 3.386139 5.145473 5.014231 9.892341 6.135794 45 H 2.552524 3.923203 3.538312 8.138902 4.486183 46 H 2.767250 4.799287 4.190004 8.574597 5.085814 47 H 2.691013 4.482942 4.394860 9.432137 5.580361 48 H 3.436264 5.707405 5.404083 10.242567 6.527081 21 22 23 24 25 21 C 0.000000 22 C 1.385212 0.000000 23 C 2.411871 1.402633 0.000000 24 C 2.789659 2.427330 1.401638 0.000000 25 C 2.415122 2.789778 2.411957 1.386242 0.000000 26 C 8.040216 9.082537 9.038878 7.930744 6.719410 27 C 8.705407 9.614299 9.371009 8.149556 7.063965 28 C 10.088726 10.997881 10.730267 9.486873 8.425536 29 C 10.850954 11.859795 11.718493 10.529587 9.386872 30 C 10.333681 11.442422 11.463927 10.369525 9.137948 31 C 8.979540 10.112023 10.194822 9.152758 7.889636 32 H 7.905912 8.356083 8.092029 7.332958 6.824446 33 H 9.102077 10.066384 10.126532 9.224011 8.167291 34 H 5.112832 6.007071 5.854258 4.737491 3.545598 35 H 6.804270 8.074483 8.404135 7.546744 6.171460 36 H 2.932508 4.252828 5.275381 5.287488 4.290616 37 H 1.085122 2.133214 3.389967 3.874537 3.403575 38 H 2.147552 1.084677 2.158764 3.409594 3.874424 39 H 3.874429 3.409896 2.157999 1.084778 2.148487 40 H 3.396935 3.873949 3.395402 2.143284 1.084193 41 H 8.256980 9.051254 8.676809 7.403651 6.419353 42 H 11.928245 12.926086 12.755907 11.546395 10.425516 43 H 11.064334 12.225282 12.329760 11.281107 10.016851 44 H 7.100031 8.259129 8.573358 7.796427 6.559698 45 H 5.426013 6.528547 6.830035 6.111510 4.920155 46 H 6.442908 7.429740 7.308358 6.150401 4.920251 47 H 6.778566 7.934127 8.088418 7.122449 5.810788 48 H 7.832895 8.935624 8.935782 7.822457 6.540344 26 27 28 29 30 26 C 0.000000 27 C 1.395864 0.000000 28 C 2.410324 1.386743 0.000000 29 C 2.829037 2.430369 1.386480 0.000000 30 C 2.445767 2.787316 2.383245 1.391377 0.000000 31 C 1.396689 2.380998 2.724480 2.396622 1.385593 32 H 5.644908 5.637504 6.466453 7.232064 7.238596 33 H 3.156798 3.669176 4.082933 4.086230 3.621195 34 H 3.196448 3.611176 4.996439 5.879395 5.636562 35 H 2.764384 4.042405 5.000500 5.057357 4.104278 36 H 7.302326 8.315320 9.603042 10.032382 9.217236 37 H 8.342330 9.148723 10.519090 11.167647 10.525946 38 H 10.060614 10.637912 12.023748 12.856292 12.392829 39 H 8.154509 8.188659 9.471773 10.606889 10.588610 40 H 5.900642 6.128799 7.467582 8.477795 8.320796 41 H 2.147309 1.082750 2.148482 3.405909 3.869980 42 H 3.912994 3.406726 2.148599 1.084160 2.164936 43 H 3.412916 3.871240 3.381233 2.164845 1.084464 44 H 2.739518 3.988567 4.928000 4.985129 4.051192 45 H 3.462577 4.491578 5.717440 6.140467 5.434911 46 H 3.324045 3.654348 4.734773 5.439828 5.222938 47 H 4.008399 4.727626 5.639656 5.960367 5.406297 48 H 2.666763 3.192201 3.928301 4.235735 3.847620 31 32 33 34 35 31 C 0.000000 32 H 6.494921 0.000000 33 H 3.120146 4.161996 0.000000 34 H 4.435997 5.005998 4.958936 0.000000 35 H 2.832811 7.123839 4.789466 3.483065 0.000000 36 H 7.857437 8.728153 8.554144 5.229398 5.206382 37 H 9.148458 8.359596 9.278640 5.640745 6.817353 38 H 11.046389 9.108872 10.906681 7.030322 8.943248 39 H 9.449037 7.390261 9.498785 5.025360 8.085071 40 H 7.131910 6.465054 7.579799 2.761663 5.629948 41 H 3.369451 5.293209 4.222261 3.170565 4.522611 42 H 3.390734 8.016655 4.853422 6.933339 6.064458 43 H 2.136240 8.028413 4.130929 6.557887 4.576316 44 H 2.806404 5.154505 2.687301 3.641690 2.564489 45 H 4.106442 4.594343 3.791798 2.555331 3.019933 46 H 4.248342 7.414916 6.252319 2.655702 3.062793 47 H 4.428803 8.594169 6.840531 3.887178 2.514380 48 H 3.065596 7.890456 5.742695 3.750240 2.475824 36 37 38 39 40 36 H 0.000000 37 H 2.313510 0.000000 38 H 4.713352 2.457671 0.000000 39 H 6.301460 4.959272 4.305039 0.000000 40 H 4.762217 4.300219 4.958606 2.473400 0.000000 41 H 8.212978 8.811108 10.096561 7.341078 5.439501 42 H 11.095191 12.250795 13.927904 11.582289 9.496171 43 H 9.728878 11.173424 13.144483 11.552401 9.241303 44 H 6.036798 7.110792 9.066672 8.311664 6.117063 45 H 4.828911 5.525943 7.346785 6.683916 4.608488 46 H 5.810353 6.879250 8.455323 6.376562 4.040419 47 H 5.373122 6.965639 8.863865 7.540519 5.153252 48 H 6.703517 8.113009 9.925180 8.087606 5.702344 41 42 43 44 45 41 H 0.000000 42 H 4.291170 0.000000 43 H 4.953982 2.523414 0.000000 44 H 4.473512 5.985232 4.530349 0.000000 45 H 4.567438 7.199676 6.085402 1.772533 0.000000 46 H 3.495167 6.394600 6.057745 4.767539 4.406553 47 H 4.897065 6.874124 5.985696 4.912742 4.822218 48 H 3.556611 5.132423 4.544168 4.416936 4.736592 46 47 48 46 H 0.000000 47 H 1.775528 0.000000 48 H 1.774438 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297555 0.0722145 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2594973196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000384 -0.000056 0.000128 Rot= 1.000000 0.000004 -0.000006 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2458 1408. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521058 A.U. after 6 cycles NFock= 6 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 0.000006169 0.000000395 -0.000001268 2 9 -0.000001554 0.000001118 0.000001045 3 9 -0.000003730 0.000002003 0.000002980 4 8 -0.000003738 0.000001882 0.000005287 5 7 0.000001256 -0.000003978 0.000009684 6 7 -0.000003217 -0.000002939 -0.000003777 7 7 -0.000005571 0.000003779 0.000007138 8 7 0.000007953 -0.000003158 0.000004416 9 7 0.000000551 -0.000002101 0.000000776 10 6 0.000002227 0.000001037 -0.000003089 11 6 0.000007352 0.000000124 -0.000009150 12 6 -0.000000926 0.000010149 0.000003162 13 6 0.000004245 -0.000011392 0.000003994 14 6 0.000002741 0.000003593 0.000000397 15 6 -0.000003188 0.000000115 -0.000001805 16 6 -0.000015956 0.000002222 -0.000001282 17 6 0.000000200 -0.000002878 0.000002674 18 6 -0.000001062 0.000001868 -0.000004269 19 6 -0.000003135 0.000000816 -0.000003806 20 6 -0.000000603 -0.000000167 -0.000002227 21 6 0.000000335 -0.000002175 0.000005174 22 6 -0.000006010 0.000001900 0.000000467 23 6 0.000004264 -0.000003146 -0.000001179 24 6 0.000000165 -0.000000977 -0.000000890 25 6 0.000001592 -0.000000588 -0.000001538 26 6 0.000000193 0.000002844 -0.000002701 27 6 -0.000001091 0.000000122 0.000001068 28 6 0.000006456 -0.000000339 -0.000006407 29 6 -0.000001569 0.000001150 0.000002508 30 6 -0.000000555 0.000001109 0.000001837 31 6 0.000002375 -0.000001011 -0.000003631 32 1 -0.000000505 -0.000000716 0.000001227 33 1 0.000001305 -0.000000762 0.000000788 34 1 0.000000813 0.000002941 -0.000005533 35 1 0.000000820 0.000000191 0.000000077 36 1 -0.000001761 0.000000136 -0.000001198 37 1 0.000000140 -0.000001163 -0.000000206 38 1 -0.000000875 -0.000001068 -0.000000142 39 1 0.000000307 -0.000000743 -0.000001476 40 1 0.000000839 -0.000000949 0.000000193 41 1 -0.000000398 0.000000552 0.000001265 42 1 0.000000632 0.000001307 0.000000002 43 1 0.000000461 0.000001057 0.000000189 44 1 -0.000000208 -0.000001466 0.000002499 45 1 -0.000000237 -0.000001674 -0.000001439 46 1 0.000000996 0.000000338 0.000000291 47 1 0.000001354 0.000000899 -0.000000720 48 1 0.000000147 -0.000000258 -0.000001402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015956 RMS 0.000003310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008328 RMS 0.000001544 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= -3.51D-09 DEPred=-4.23D-09 R= 8.30D-01 Trust test= 8.30D-01 RLast= 1.32D-03 DXMaxT set to 6.68D-02 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00269 0.00311 0.00405 0.00743 Eigenvalues --- 0.00943 0.00973 0.01316 0.01584 0.01618 Eigenvalues --- 0.01792 0.01865 0.02047 0.02058 0.02067 Eigenvalues --- 0.02129 0.02137 0.02166 0.02173 0.02174 Eigenvalues --- 0.02182 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02235 0.02252 0.02259 0.02267 0.02308 Eigenvalues --- 0.02416 0.02472 0.02491 0.03073 0.04333 Eigenvalues --- 0.04570 0.04694 0.05017 0.05169 0.05467 Eigenvalues --- 0.05547 0.05632 0.05876 0.06002 0.06624 Eigenvalues --- 0.06992 0.08407 0.08567 0.09702 0.12745 Eigenvalues --- 0.15379 0.15401 0.15734 0.15925 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16017 0.16049 0.16196 0.16835 0.18284 Eigenvalues --- 0.19040 0.19642 0.20510 0.21945 0.22148 Eigenvalues --- 0.22582 0.22833 0.22994 0.23461 0.23697 Eigenvalues --- 0.23998 0.24593 0.24640 0.24944 0.24979 Eigenvalues --- 0.25050 0.25199 0.25330 0.25828 0.27063 Eigenvalues --- 0.27193 0.27690 0.29207 0.29796 0.30874 Eigenvalues --- 0.31589 0.33195 0.33820 0.34465 0.34536 Eigenvalues --- 0.34569 0.34681 0.34804 0.34827 0.35323 Eigenvalues --- 0.35414 0.35449 0.35472 0.35486 0.35509 Eigenvalues --- 0.35671 0.35874 0.35949 0.36024 0.36345 Eigenvalues --- 0.39143 0.39746 0.41077 0.41634 0.42343 Eigenvalues --- 0.42998 0.43700 0.45374 0.46409 0.46635 Eigenvalues --- 0.46715 0.46789 0.47091 0.47501 0.47566 Eigenvalues --- 0.47815 0.48002 0.50755 0.50955 0.52102 Eigenvalues --- 0.53501 0.54117 0.55644 0.56751 0.60318 Eigenvalues --- 0.65347 0.68655 1.26195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.99408004D-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: 1.32843 -0.32843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016724 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28474 -0.00001 0.00000 -0.00002 -0.00001 3.28473 R2 3.24115 0.00000 -0.00000 0.00000 -0.00000 3.24115 R3 2.56094 0.00000 -0.00000 0.00000 0.00000 2.56094 R4 2.53914 -0.00000 0.00000 -0.00001 -0.00001 2.53914 R5 2.65119 -0.00000 0.00000 -0.00001 -0.00001 2.65118 R6 1.84629 -0.00001 0.00001 -0.00001 0.00000 1.84629 R7 2.55175 -0.00000 0.00000 -0.00001 -0.00000 2.55175 R8 2.54429 0.00001 -0.00000 0.00001 0.00000 2.54429 R9 2.73120 -0.00000 -0.00000 -0.00000 -0.00000 2.73119 R10 2.49760 0.00000 -0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46521 0.00001 -0.00000 0.00001 0.00001 2.46522 R14 2.60512 -0.00000 0.00000 -0.00000 0.00000 2.60512 R15 2.19769 0.00000 -0.00000 0.00000 0.00000 2.19769 R16 2.04430 -0.00000 0.00000 -0.00000 0.00000 2.04430 R17 2.04296 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93712 0.00000 -0.00000 0.00001 0.00001 2.93713 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95989 -0.00000 0.00000 -0.00000 0.00000 2.95990 R22 2.88178 0.00001 -0.00000 0.00001 0.00001 2.88179 R23 2.89963 0.00000 -0.00000 0.00001 0.00000 2.89963 R24 2.84255 0.00000 -0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 -0.00000 0.00000 0.00000 2.77712 R32 2.70115 -0.00000 0.00000 -0.00001 -0.00000 2.70114 R33 2.65120 0.00000 0.00000 0.00001 0.00001 2.65121 R34 2.65002 0.00000 -0.00000 0.00000 0.00000 2.65002 R35 2.61767 -0.00000 -0.00000 -0.00000 -0.00000 2.61767 R36 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R37 2.65059 0.00001 -0.00000 0.00001 0.00001 2.65060 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 -0.00000 0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 -0.00000 0.00000 0.00000 2.61962 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 -0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62056 0.00000 -0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 -0.00000 0.00000 -0.00000 2.62007 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 2.61839 -0.00000 -0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56390 0.00000 -0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 -0.00001 -0.00000 -0.00001 1.85864 A3 1.91340 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25978 0.00000 -0.00000 0.00000 0.00000 2.25978 A6 1.78700 0.00000 -0.00000 0.00001 0.00001 1.78700 A7 1.78466 0.00000 -0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 0.00000 1.96134 A9 2.01109 0.00000 -0.00000 -0.00001 -0.00001 2.01108 A10 2.12120 -0.00000 0.00000 -0.00000 0.00000 2.12120 A11 2.15088 0.00000 -0.00000 0.00001 0.00001 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 -0.00000 -0.00000 -0.00000 2.14604 A14 2.20846 0.00000 -0.00000 0.00000 0.00000 2.20846 A15 1.96932 -0.00000 0.00000 -0.00001 -0.00001 1.96931 A16 1.89949 0.00000 0.00000 0.00002 0.00002 1.89952 A17 1.85703 0.00000 -0.00000 -0.00000 -0.00000 1.85703 A18 1.92791 0.00000 -0.00000 0.00001 0.00001 1.92792 A19 1.91210 -0.00000 0.00000 -0.00002 -0.00001 1.91209 A20 1.89545 -0.00000 -0.00000 -0.00000 -0.00001 1.89544 A21 1.91843 -0.00000 0.00000 -0.00001 -0.00001 1.91842 A22 1.92582 0.00000 -0.00000 0.00001 0.00001 1.92582 A23 1.87119 0.00000 -0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 -0.00000 0.00000 0.00000 1.90739 A25 1.91474 0.00000 -0.00000 -0.00000 -0.00000 1.91473 A26 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92851 0.00000 -0.00000 0.00000 0.00000 1.92851 A29 1.88420 -0.00000 -0.00000 0.00000 -0.00000 1.88419 A30 1.91094 -0.00000 0.00000 -0.00000 0.00000 1.91094 A31 1.90247 0.00000 0.00000 -0.00000 0.00000 1.90248 A32 1.89000 -0.00000 -0.00000 -0.00000 -0.00000 1.89000 A33 1.92386 -0.00000 -0.00000 -0.00001 -0.00001 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00001 1.92676 A35 1.93083 0.00000 -0.00000 0.00001 0.00001 1.93084 A36 1.89662 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Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000978 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-1.931238D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964437 7.977284 6.694378 2 9 0 -2.005386 10.811585 2.790447 3 9 0 2.380473 9.362916 -0.051189 4 8 0 1.084740 8.431499 4.468638 5 7 0 1.112887 11.206981 5.095374 6 7 0 2.111563 10.934999 5.962584 7 7 0 2.702760 12.624632 4.577954 8 7 0 -0.487073 7.380668 6.491401 9 7 0 3.763412 4.203174 11.978381 10 6 0 3.038009 11.809814 5.611549 11 6 0 1.483512 12.211775 4.279427 12 6 0 -0.111192 10.438684 5.109423 13 6 0 -0.054431 9.196607 4.176816 14 6 0 -1.350923 8.340563 4.375874 15 6 0 -1.363108 7.114342 3.453554 16 6 0 -1.472204 7.893348 5.806938 17 6 0 -2.182727 7.278610 8.051762 18 6 0 -0.862555 7.032637 7.771378 19 6 0 2.980414 4.686064 11.266882 20 6 0 0.125096 6.437956 8.682746 21 6 0 -0.109185 6.369129 10.064293 22 6 0 0.820820 5.793666 10.914434 23 6 0 2.016790 5.278614 10.393125 24 6 0 2.266415 5.349702 9.015728 25 6 0 1.326833 5.924538 8.174054 26 6 0 0.065210 9.648510 2.725257 27 6 0 1.182104 9.293463 1.967020 28 6 0 1.293270 9.720969 0.652508 29 6 0 0.325000 10.502265 0.040662 30 6 0 -0.793869 10.863905 0.784490 31 6 0 -0.902677 10.436140 2.097898 32 1 0 3.988030 11.865004 6.126040 33 1 0 0.841786 12.607321 3.504523 34 1 0 0.914030 7.995893 5.326348 35 1 0 -2.211664 8.972384 4.139664 36 1 0 -2.732890 7.070691 8.958208 37 1 0 -1.018906 6.784565 10.485374 38 1 0 0.632241 5.747698 11.981604 39 1 0 3.191806 4.952212 8.612742 40 1 0 1.515690 5.973329 7.107552 41 1 0 1.958492 8.684697 2.413083 42 1 0 0.446245 10.817747 -0.989471 43 1 0 -1.583693 11.472974 0.358727 44 1 0 -0.939523 11.090499 4.826695 45 1 0 -0.259713 10.114513 6.140911 46 1 0 -0.479545 6.497694 3.633343 47 1 0 -2.255033 6.509335 3.635946 48 1 0 -1.366250 7.421415 2.404880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918711 0.000000 3 F 8.717265 5.423034 0.000000 4 O 4.642850 4.246176 4.793255 0.000000 5 N 5.441721 3.897775 5.611992 2.845503 0.000000 6 N 5.920251 5.198745 6.221673 3.090915 1.350327 7 N 7.628513 5.352471 5.672003 4.495809 2.192066 8 N 2.556263 5.270059 7.413340 2.768828 4.376006 9 N 9.350323 12.703080 13.162295 9.024980 10.171253 10 C 7.203482 5.864376 6.203729 4.066266 2.082292 11 C 6.599026 4.043513 5.260682 3.805956 1.346381 12 C 4.087979 3.017395 5.830746 2.422736 1.445285 13 C 4.036459 2.887282 4.881848 1.402947 2.499596 14 C 2.847957 3.007964 5.879405 2.439124 3.847647 15 C 3.716432 3.810753 5.599439 2.959266 5.057254 16 C 1.738204 4.230792 7.163826 2.935748 4.262532 17 C 1.715140 6.339937 9.530212 4.984403 5.918902 18 C 2.543657 6.355799 8.782938 4.081283 5.337464 19 C 8.190310 11.585774 12.260979 7.989868 9.170470 20 C 3.983509 7.641123 9.482813 4.759605 6.048848 21 C 4.700527 8.731542 10.839010 6.081956 7.041905 22 C 6.074967 9.958218 11.636879 6.969656 7.953033 23 C 6.765809 10.227042 11.220405 6.775615 8.001796 24 C 6.297195 9.318507 9.916042 5.618707 7.141955 25 C 4.981787 7.998132 8.977038 4.480354 6.117862 26 C 5.265518 2.375786 3.626384 2.357951 3.023890 27 C 6.424487 3.625303 2.348208 2.647745 3.667825 28 C 7.594254 4.079382 1.343653 4.033492 4.688264 29 C 7.840144 3.617692 2.351919 4.946943 5.164059 30 C 6.926090 2.344009 3.609401 4.797782 4.726219 31 C 5.605752 1.355193 4.068103 3.686302 3.693448 32 H 7.985873 6.939518 6.855862 4.792185 3.124375 33 H 6.789679 3.441070 5.053396 4.292555 2.136645 34 H 4.112706 4.783503 5.739086 0.977017 3.225520 35 H 2.843141 2.290327 6.229245 3.356644 4.118184 36 H 2.449582 7.250160 10.609902 6.048333 6.842542 37 H 4.424852 8.740820 11.367622 6.583224 7.290707 38 H 6.772141 10.820230 12.685197 7.990757 8.800850 39 H 7.122535 9.759210 9.755833 5.806786 7.471005 40 H 4.925249 7.378623 7.967730 3.632105 5.621585 41 H 6.562404 4.514242 2.590499 2.247856 3.777783 42 H 8.873698 4.505365 2.595794 5.991061 6.133617 43 H 7.366598 2.555097 4.509434 5.767362 5.456933 44 H 4.156997 2.315202 6.148225 3.360970 2.073196 45 H 3.491362 3.841730 6.773299 2.727011 2.042220 46 H 4.211153 4.652775 5.474028 2.623796 5.181771 47 H 3.465853 4.391645 6.574634 3.942356 5.961601 48 H 4.611180 3.471370 4.882585 3.359571 5.264541 6 7 8 9 10 6 N 0.000000 7 N 2.263089 0.000000 8 N 4.434616 6.429266 0.000000 9 N 9.178011 11.261095 7.633481 0.000000 10 C 1.321676 1.358175 5.728671 9.946041 0.000000 11 C 2.204001 1.321414 5.667064 11.340614 2.086284 12 C 2.432048 3.602659 3.376775 10.053692 3.471253 13 C 3.301894 4.417506 2.973569 10.018718 4.295403 14 C 4.608422 5.901391 2.478526 10.053483 5.729338 15 C 5.741602 6.939658 3.172835 10.364786 6.787800 16 C 4.703111 6.428512 1.304536 8.894704 5.976530 17 C 6.014547 8.032140 2.306597 7.761006 7.330930 18 C 5.229297 7.360696 1.378570 6.863257 6.534576 19 C 8.242552 10.384590 6.487648 1.162970 9.095819 20 C 5.618606 7.859302 2.462813 5.393775 6.839164 21 C 6.527090 8.782839 3.732502 4.832401 7.702779 22 C 7.253974 9.505512 4.877743 3.510057 8.320490 23 C 7.185636 9.394187 5.090326 2.592353 8.158611 24 C 6.367199 8.532810 4.251911 3.511814 7.342809 25 C 5.532731 7.727636 2.870869 4.834555 6.643118 26 C 4.040161 4.387078 4.430797 11.355558 4.673270 27 C 4.418492 4.497339 5.187962 11.523955 4.801979 28 C 5.508210 5.082031 6.537530 12.838343 5.656807 29 C 6.200664 5.544835 7.212202 13.928760 6.332842 30 C 5.937950 5.451325 6.692974 13.799904 6.235265 31 C 4.926490 4.892785 5.367635 12.579594 5.455431 32 H 2.100656 2.150704 6.345810 9.643857 1.081798 33 H 3.232810 2.148436 6.164836 12.287060 3.146263 34 H 3.236855 5.018453 1.923262 8.170265 4.374771 35 H 5.085783 6.138613 3.322415 10.949537 6.146261 36 H 6.882977 8.920716 3.350361 7.716607 8.183073 37 H 6.890687 9.102460 4.073083 5.635886 8.091097 38 H 8.082394 10.314713 5.836247 3.491388 9.116719 39 H 6.632044 8.682437 4.891997 3.495042 7.487157 40 H 5.126810 7.214418 2.524144 5.648954 6.214502 41 H 4.205502 4.556718 4.930918 10.716189 4.600206 42 H 7.149693 6.273190 8.285411 14.930551 7.160650 43 H 6.734059 6.123876 7.453806 14.712507 7.004693 44 H 3.259379 3.960007 4.091308 10.986330 4.117544 45 H 2.515541 4.185663 2.765582 9.230683 3.745562 46 H 5.641709 6.968408 2.991353 9.638836 6.671214 47 H 6.638291 7.928678 3.469658 10.542119 7.746894 48 H 6.090790 6.953600 4.180223 11.327949 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.525040 0.000000 13 C 3.386300 1.554263 0.000000 14 C 4.798916 2.545022 1.566310 0.000000 15 C 5.896536 3.919241 2.563508 1.534419 0.000000 16 C 5.451454 2.969447 2.523066 1.504213 2.481364 17 C 7.211653 4.789017 4.819083 3.915584 4.673572 18 C 6.672423 4.387677 4.272787 3.671325 4.347509 19 C 10.377936 8.975799 8.934445 8.921986 9.263413 20 C 7.387252 5.369384 5.286377 4.934338 5.478749 21 C 8.374835 6.411865 6.531463 6.147079 6.769752 22 C 9.254977 7.492862 7.598787 7.345469 7.885332 23 C 9.259072 7.685840 7.634339 7.544822 7.934183 24 C 8.374577 6.841782 6.603035 6.599896 6.872057 25 C 7.397432 5.642463 5.347170 5.237721 5.561882 26 C 3.316225 2.517884 1.524977 2.537852 2.998753 27 C 3.735588 3.585923 2.534087 3.623095 3.665577 28 C 4.403958 4.727761 3.809462 4.770820 4.657972 29 C 4.715051 5.087892 4.353904 5.125986 5.096623 30 C 4.383812 4.399081 3.851562 4.424432 4.637581 31 C 3.688610 3.113798 2.564735 3.127545 3.617201 32 H 3.130949 4.457749 5.221236 6.632434 7.638433 33 H 1.081085 2.861269 3.590007 4.875699 5.919204 34 H 4.381097 2.658076 1.923812 2.480364 3.077312 35 H 4.916046 2.739060 2.169173 1.093557 2.154789 36 H 8.130177 5.747157 5.878382 4.951787 5.672691 37 H 8.615711 6.563336 6.822467 6.313269 7.047959 38 H 10.091208 8.353736 8.560444 8.276655 8.864354 39 H 8.625378 7.299618 6.944810 7.075900 7.213825 40 H 6.849637 5.155449 4.630768 4.613386 4.789686 41 H 4.018597 3.824959 2.724824 3.863056 3.818589 42 H 5.548020 6.136036 5.437766 6.176826 6.060482 43 H 5.032441 5.080072 4.700882 5.099377 5.350167 44 H 2.725410 1.091297 2.189190 2.816848 4.227856 45 H 3.301887 1.091381 2.177696 2.730017 4.176170 46 H 6.076326 4.224440 2.785717 2.169520 1.092365 47 H 6.848986 4.712427 3.515199 2.172166 1.093083 48 H 5.880699 4.241891 2.830537 2.174830 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433512 0.000000 18 C 2.229691 1.371850 0.000000 19 C 7.741025 6.611832 5.700295 0.000000 20 C 3.597194 2.535919 1.469589 4.230807 0.000000 21 C 4.722937 3.029358 2.503052 3.718139 1.402960 22 C 5.979393 4.406954 3.774599 2.452520 2.424783 23 C 6.327956 5.207486 4.270923 1.429384 2.801425 24 C 5.544704 4.944166 3.764456 2.453141 2.424958 25 C 4.161016 3.763705 2.486654 3.719373 1.402333 26 C 3.865358 6.248304 5.759070 10.299692 6.767785 27 C 4.873463 7.239185 6.556107 10.533255 7.373748 28 C 6.128311 8.532094 7.909047 11.868515 8.753714 29 C 6.579235 8.992128 8.556435 12.919266 9.552182 30 C 5.874465 8.221710 7.968685 12.739367 9.100328 31 C 4.532894 6.859812 6.616179 11.498349 7.771873 32 H 6.759441 7.926012 7.041810 8.887110 7.135254 33 H 5.733865 7.630218 7.224122 11.294877 8.086328 34 H 2.436308 4.187156 3.172111 7.107380 3.783515 35 H 2.119179 4.263123 4.332673 9.804460 5.702925 36 H 3.492362 1.080534 2.215438 6.607440 2.940121 37 H 4.829352 2.742449 2.729791 4.583561 2.162949 38 H 6.867241 5.070640 4.648815 2.674287 3.408242 39 H 6.186745 5.883233 4.633995 2.675814 3.408379 40 H 3.782272 4.034052 2.686791 4.593745 2.151944 41 H 4.890211 7.135928 6.276857 9.768477 6.907811 42 H 7.643542 10.058871 9.632886 13.936920 10.622499 43 H 6.519904 8.782614 8.670872 13.633820 9.877279 44 H 3.386207 5.145591 5.014312 9.892356 6.135853 45 H 2.552498 3.923224 3.538334 8.138923 4.486209 46 H 2.767261 4.799279 4.190011 8.574627 5.085826 47 H 2.691007 4.482905 4.394842 9.432147 5.580349 48 H 3.436269 5.707390 5.404087 10.242593 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.411872 1.402636 0.000000 24 C 2.789659 2.427331 1.401638 0.000000 25 C 2.415122 2.789778 2.411958 1.386242 0.000000 26 C 8.040286 9.082587 9.038853 7.930642 6.719304 27 C 8.705457 9.614329 9.370964 8.149433 7.063842 28 C 10.088776 10.997910 10.730220 9.486750 8.425417 29 C 10.851014 11.859834 11.718455 10.529474 9.386762 30 C 10.333758 11.442478 11.463907 10.369429 9.137854 31 C 8.979624 10.112087 10.194811 9.152670 7.889546 32 H 7.905798 8.355901 8.091622 7.332355 6.823889 33 H 9.102195 10.066435 10.126373 9.223665 8.166968 34 H 5.112871 6.007095 5.854222 4.737383 3.545468 35 H 6.804306 8.074510 8.404138 7.546722 6.171436 36 H 2.932480 4.252818 5.275413 5.287547 4.290677 37 H 1.085122 2.133205 3.389963 3.874536 3.403578 38 H 2.147550 1.084678 2.158768 3.409595 3.874425 39 H 3.874429 3.409899 2.158001 1.084779 2.148486 40 H 3.396939 3.873948 3.395397 2.143277 1.084192 41 H 8.257006 9.051261 8.676743 7.403508 6.419209 42 H 11.928303 12.926123 12.755866 11.546279 10.425407 43 H 11.064421 12.225349 12.329749 11.281022 10.016767 44 H 7.100227 8.259286 8.573385 7.796332 6.559598 45 H 5.426185 6.528690 6.830060 6.111409 4.920029 46 H 6.442888 7.429730 7.308386 6.150467 4.920321 47 H 6.778493 7.934068 8.088425 7.122520 5.810866 48 H 7.832888 8.935623 8.935806 7.822504 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410326 1.386745 0.000000 29 C 2.829035 2.430367 1.386480 0.000000 30 C 2.445767 2.787317 2.383248 1.391377 0.000000 31 C 1.396691 2.380999 2.724483 2.396619 1.385591 32 H 5.645059 5.637686 6.466697 7.232336 7.238848 33 H 3.156721 3.668977 4.082751 4.086156 3.621250 34 H 3.196454 3.611182 4.996448 5.879399 5.636567 35 H 2.764389 4.042417 5.000520 5.057373 4.104289 36 H 7.302342 8.315323 9.603051 10.032398 9.217264 37 H 8.342476 9.148845 10.519215 11.167783 10.526102 38 H 10.060707 10.637983 12.023820 12.856376 12.392931 39 H 8.154343 8.188466 9.471579 10.606706 10.588449 40 H 5.900454 6.128591 7.467387 8.477614 8.320631 41 H 2.147302 1.082750 2.148489 3.405912 3.869981 42 H 3.912992 3.406724 2.148597 1.084160 2.164937 43 H 3.412918 3.871241 3.381235 2.164844 1.084464 44 H 2.739500 3.988531 4.927962 4.985093 4.051171 45 H 3.462575 4.491584 5.717447 6.140463 5.434902 46 H 3.324007 3.654317 4.734739 5.439783 5.222888 47 H 4.008404 4.727641 5.639676 5.960380 5.406300 48 H 2.666772 3.192239 3.928334 4.235740 3.847599 31 32 33 34 35 31 C 0.000000 32 H 6.495121 0.000000 33 H 3.120220 4.161999 0.000000 34 H 4.436003 5.005898 4.958784 0.000000 35 H 2.832815 7.123844 4.789544 3.483061 0.000000 36 H 7.857466 8.727965 8.554254 5.229381 5.206388 37 H 9.148621 8.359669 9.278951 5.640843 6.817423 38 H 11.046497 9.108808 10.906843 7.030378 8.943288 39 H 9.448887 7.389476 9.498273 5.025201 8.085029 40 H 7.131747 6.464338 7.579301 2.761421 5.629907 41 H 3.369449 5.293338 4.221997 3.170562 4.522615 42 H 3.390732 8.016951 4.853351 6.933344 6.064477 43 H 2.136240 8.028679 4.131068 6.557894 4.576329 44 H 2.806399 5.154506 2.687368 3.641689 2.564520 45 H 4.106434 4.594318 3.791824 2.555335 3.019861 46 H 4.248293 7.414903 6.252204 2.655732 3.062791 47 H 4.428799 8.594161 6.840540 3.887193 2.514403 48 H 3.065568 7.890554 5.742670 3.750290 2.475825 36 37 38 39 40 36 H 0.000000 37 H 2.313405 0.000000 38 H 4.713315 2.457658 0.000000 39 H 6.301533 4.959271 4.305044 0.000000 40 H 4.762306 4.300228 4.958606 2.473387 0.000000 41 H 8.212961 8.811202 10.096608 7.340863 5.439267 42 H 11.095208 12.250930 13.927985 11.582103 9.495993 43 H 9.728917 11.173591 13.144596 11.552250 9.241153 44 H 6.036921 7.111119 9.066900 8.311474 6.116846 45 H 4.828936 5.526236 7.346996 6.683733 4.608238 46 H 5.810342 6.879210 8.455295 6.376656 4.040551 47 H 5.373076 6.965517 8.863771 7.540635 5.153416 48 H 6.703493 8.112991 9.925167 8.087669 5.702426 41 42 43 44 45 41 H 0.000000 42 H 4.291174 0.000000 43 H 4.953983 2.523413 0.000000 44 H 4.473465 5.985193 4.530339 0.000000 45 H 4.567440 7.199671 6.085391 1.772527 0.000000 46 H 3.495145 6.394556 6.057694 4.767548 4.406541 47 H 4.897079 6.874140 5.985698 4.912790 4.822184 48 H 3.556664 5.132429 4.544134 4.416951 4.736574 46 47 48 46 H 0.000000 47 H 1.775528 0.000000 48 H 1.774437 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297531 0.0722157 0.0655087 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2610093000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000133 -0.000034 0.000062 Rot= 1.000000 0.000002 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2221. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1364 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3226 431. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 5 cycles NFock= 5 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 0.000003318 -0.000000439 -0.000001944 2 9 -0.000000764 0.000001010 0.000001248 3 9 -0.000001811 0.000001433 0.000001889 4 8 -0.000003941 0.000000144 0.000005399 5 7 0.000006264 -0.000006195 0.000000806 6 7 -0.000003817 -0.000001754 0.000001368 7 7 0.000000345 -0.000004078 -0.000003148 8 7 0.000004720 -0.000003050 0.000003480 9 7 0.000000121 -0.000002686 0.000000317 10 6 -0.000003422 0.000003557 0.000000381 11 6 0.000000669 0.000008877 0.000002382 12 6 -0.000000717 0.000004854 0.000002230 13 6 0.000002325 -0.000007850 0.000001989 14 6 0.000002334 0.000004430 0.000000621 15 6 -0.000001301 0.000000255 -0.000001376 16 6 -0.000008019 0.000000862 -0.000000664 17 6 0.000000172 -0.000002441 0.000003359 18 6 -0.000001035 0.000002205 -0.000005259 19 6 -0.000001840 0.000001661 -0.000002553 20 6 -0.000000508 -0.000000675 -0.000000676 21 6 0.000000352 -0.000001350 0.000003010 22 6 -0.000003617 0.000000428 0.000000169 23 6 0.000002106 -0.000002726 -0.000001347 24 6 0.000000345 -0.000001146 -0.000000228 25 6 0.000000318 -0.000000729 -0.000001183 26 6 -0.000000407 0.000002171 -0.000000985 27 6 -0.000000653 0.000000526 0.000000426 28 6 0.000004041 -0.000000242 -0.000003369 29 6 -0.000001145 0.000001427 0.000001528 30 6 0.000000057 0.000000936 0.000000598 31 6 0.000002372 -0.000001092 -0.000000871 32 1 -0.000000449 -0.000000994 0.000000753 33 1 0.000000840 -0.000000152 0.000000656 34 1 0.000001162 0.000002797 -0.000006565 35 1 0.000000391 0.000000062 -0.000000309 36 1 -0.000001058 0.000000091 -0.000000713 37 1 -0.000000130 -0.000000786 -0.000000518 38 1 -0.000000593 -0.000001081 -0.000000407 39 1 -0.000000132 -0.000000705 -0.000001093 40 1 0.000000195 -0.000000382 -0.000000269 41 1 0.000000047 0.000000466 0.000000464 42 1 0.000000426 0.000001267 0.000000137 43 1 0.000000423 0.000000981 0.000000411 44 1 0.000000654 -0.000000034 0.000001540 45 1 0.000000280 -0.000000932 -0.000000652 46 1 0.000000435 0.000000137 0.000000073 47 1 0.000000540 0.000000749 -0.000000335 48 1 0.000000108 0.000000195 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008877 RMS 0.000002324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007154 RMS 0.000001098 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= -1.61D-09 DEPred=-1.93D-09 R= 8.35D-01 Trust test= 8.35D-01 RLast= 5.80D-04 DXMaxT set to 6.68D-02 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00198 0.00272 0.00311 0.00386 0.00738 Eigenvalues --- 0.00946 0.00993 0.01317 0.01548 0.01613 Eigenvalues --- 0.01792 0.01864 0.02046 0.02066 0.02067 Eigenvalues --- 0.02129 0.02138 0.02172 0.02173 0.02177 Eigenvalues --- 0.02182 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02234 0.02254 0.02258 0.02270 0.02319 Eigenvalues --- 0.02414 0.02470 0.02493 0.03092 0.04493 Eigenvalues --- 0.04644 0.04944 0.05158 0.05451 0.05544 Eigenvalues --- 0.05617 0.05854 0.05966 0.06294 0.06642 Eigenvalues --- 0.07045 0.08401 0.08590 0.09669 0.12753 Eigenvalues --- 0.15083 0.15387 0.15735 0.15928 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16014 Eigenvalues --- 0.16026 0.16063 0.16153 0.16836 0.18421 Eigenvalues --- 0.19039 0.19784 0.20438 0.21890 0.22105 Eigenvalues --- 0.22642 0.22757 0.23015 0.23445 0.23695 Eigenvalues --- 0.24014 0.24586 0.24909 0.24960 0.24993 Eigenvalues --- 0.25055 0.25168 0.25256 0.25825 0.27098 Eigenvalues --- 0.27348 0.27597 0.29229 0.29542 0.30903 Eigenvalues --- 0.31344 0.33234 0.33962 0.34461 0.34530 Eigenvalues --- 0.34574 0.34691 0.34738 0.34804 0.35326 Eigenvalues --- 0.35415 0.35448 0.35459 0.35485 0.35496 Eigenvalues --- 0.35667 0.35859 0.35948 0.36083 0.36385 Eigenvalues --- 0.39162 0.39843 0.41070 0.41649 0.42332 Eigenvalues --- 0.42946 0.43767 0.45378 0.46185 0.46597 Eigenvalues --- 0.46682 0.46788 0.46998 0.47528 0.47603 Eigenvalues --- 0.47857 0.48016 0.50148 0.51066 0.52121 Eigenvalues --- 0.53357 0.54071 0.56129 0.56535 0.59939 Eigenvalues --- 0.64899 0.67560 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.29943182D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93818 0.06182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28473 -0.00000 0.00000 -0.00001 -0.00001 3.28472 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56094 0.00000 -0.00000 0.00000 0.00000 2.56095 R4 2.53914 -0.00000 0.00000 -0.00001 -0.00001 2.53913 R5 2.65118 -0.00000 0.00000 -0.00001 -0.00001 2.65118 R6 1.84629 -0.00001 -0.00000 -0.00001 -0.00001 1.84629 R7 2.55175 -0.00000 0.00000 -0.00001 -0.00001 2.55174 R8 2.54429 0.00000 -0.00000 0.00001 0.00001 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 -0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46522 0.00000 -0.00000 0.00001 0.00001 2.46522 R14 2.60512 -0.00000 -0.00000 -0.00000 -0.00000 2.60512 R15 2.19769 0.00000 -0.00000 0.00000 0.00000 2.19769 R16 2.04430 -0.00000 -0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93713 0.00000 -0.00000 0.00001 0.00001 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95990 -0.00000 -0.00000 -0.00001 -0.00001 2.95989 R22 2.88179 0.00000 -0.00000 0.00001 0.00001 2.88180 R23 2.89963 0.00000 -0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 -0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R29 2.59242 0.00000 -0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 -0.00000 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.401961D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964449 7.977208 6.694357 2 9 0 -2.005374 10.811604 2.790469 3 9 0 2.380442 9.362896 -0.051214 4 8 0 1.084743 8.431494 4.468636 5 7 0 1.112912 11.206974 5.095369 6 7 0 2.111564 10.935023 5.962611 7 7 0 2.702789 12.624614 4.577939 8 7 0 -0.487067 7.380674 6.491404 9 7 0 3.763398 4.203190 11.978406 10 6 0 3.038007 11.809842 5.611578 11 6 0 1.483543 12.211760 4.279411 12 6 0 -0.111172 10.438688 5.109429 13 6 0 -0.054421 9.196605 4.176820 14 6 0 -1.350918 8.340578 4.375878 15 6 0 -1.363125 7.114366 3.453544 16 6 0 -1.472210 7.893338 5.806936 17 6 0 -2.182741 7.278537 8.051743 18 6 0 -0.862558 7.032613 7.771368 19 6 0 2.980416 4.686093 11.266899 20 6 0 0.125098 6.437950 8.682742 21 6 0 -0.109183 6.369142 10.064292 22 6 0 0.820821 5.793692 10.914439 23 6 0 2.016793 5.278633 10.393135 24 6 0 2.266418 5.349704 9.015737 25 6 0 1.326836 5.924529 8.174055 26 6 0 0.065211 9.648511 2.725257 27 6 0 1.182092 9.293451 1.967007 28 6 0 1.293251 9.720958 0.652493 29 6 0 0.324982 10.502267 0.040661 30 6 0 -0.793876 10.863915 0.784499 31 6 0 -0.902677 10.436147 2.097907 32 1 0 3.988016 11.865046 6.126089 33 1 0 0.841836 12.607275 3.504476 34 1 0 0.914031 7.995889 5.326342 35 1 0 -2.211649 8.972416 4.139676 36 1 0 -2.732915 7.070588 8.958176 37 1 0 -1.018904 6.784587 10.485366 38 1 0 0.632243 5.747736 11.981610 39 1 0 3.191811 4.952210 8.612754 40 1 0 1.515695 5.973306 7.107554 41 1 0 1.958477 8.684679 2.413067 42 1 0 0.446222 10.817752 -0.989472 43 1 0 -1.583698 11.472994 0.358746 44 1 0 -0.939503 11.090506 4.826714 45 1 0 -0.259682 10.114511 6.140916 46 1 0 -0.479563 6.497712 3.633322 47 1 0 -2.255049 6.509362 3.635942 48 1 0 -1.366275 7.421444 2.404871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918736 0.000000 3 F 8.717266 5.423035 0.000000 4 O 4.642862 4.246173 4.793265 0.000000 5 N 5.441785 3.897767 5.612003 2.845501 0.000000 6 N 5.920307 5.198740 6.221734 3.090951 1.350323 7 N 7.628578 5.352462 5.672016 4.495806 2.192064 8 N 2.556260 5.270052 7.413343 2.768826 4.376004 9 N 9.350311 12.703072 13.162328 9.024987 10.171246 10 C 7.203540 5.864370 6.203802 4.066300 2.082286 11 C 6.599093 4.043504 5.260681 3.805950 1.346384 12 C 4.088040 3.017390 5.830755 2.422737 1.445283 13 C 4.036482 2.887284 4.881853 1.402941 2.499596 14 C 2.847958 3.007957 5.879399 2.439121 3.847642 15 C 3.716397 3.810738 5.599421 2.959273 5.057252 16 C 1.738197 4.230793 7.163829 2.935756 4.262554 17 C 1.715141 6.339955 9.530221 4.984418 5.918960 18 C 2.543651 6.355797 8.782941 4.081285 5.337484 19 C 8.190299 11.585760 12.261000 7.989868 9.170454 20 C 3.983503 7.641115 9.482820 4.759604 6.048852 21 C 4.700520 8.731524 10.839016 6.081951 7.041898 22 C 6.074958 9.958198 11.636889 6.969652 7.953020 23 C 6.765800 10.227029 11.220422 6.775614 8.001784 24 C 6.297187 9.318505 9.916064 5.618712 7.141952 25 C 4.981780 7.998133 8.977055 4.480359 6.117867 26 C 5.265534 2.375786 3.626384 2.357954 3.023891 27 C 6.424495 3.625303 2.348208 2.647753 3.667834 28 C 7.594261 4.079386 1.343650 4.033502 4.688275 29 C 7.840150 3.617693 2.351919 4.946948 5.164061 30 C 6.926101 2.344009 3.609401 4.797785 4.726217 31 C 5.605769 1.355195 4.068102 3.686302 3.693447 32 H 7.985925 6.939512 6.855956 4.792226 3.124367 33 H 6.789748 3.441053 5.053339 4.292523 2.136649 34 H 4.112715 4.783496 5.739092 0.977013 3.225518 35 H 2.843157 2.290310 6.229232 3.356636 4.118168 36 H 2.449580 7.250180 10.609910 6.048350 6.842612 37 H 4.424844 8.740791 11.367618 6.583211 7.290693 38 H 6.772133 10.820206 12.685205 7.990751 8.800831 39 H 7.122527 9.759212 9.755860 5.806795 7.471003 40 H 4.925246 7.378637 7.967752 3.632120 5.621601 41 H 6.562405 4.514240 2.590504 2.247861 3.777790 42 H 8.873703 4.505366 2.595794 5.991067 6.133618 43 H 7.366611 2.555098 4.509433 5.767364 5.456929 44 H 4.157058 2.315202 6.148240 3.360972 2.073198 45 H 3.491436 3.841728 6.773305 2.727003 2.042219 46 H 4.211116 4.652759 5.474003 2.623798 5.181766 47 H 3.465793 4.391634 6.574615 3.942358 5.961598 48 H 4.611152 3.471357 4.882569 3.359586 5.264541 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434624 6.429264 0.000000 9 N 9.178012 11.261092 7.633482 0.000000 10 C 1.321677 1.358174 5.728679 9.946046 0.000000 11 C 2.204004 1.321412 5.667063 11.340611 2.086281 12 C 2.432041 3.602656 3.376773 10.053684 3.471246 13 C 3.301914 4.417504 2.973564 10.018716 4.295422 14 C 4.608432 5.901384 2.478528 10.053488 5.729346 15 C 5.741629 6.939651 3.172852 10.364818 6.787826 16 C 4.703139 6.428532 1.304541 8.894707 5.976556 17 C 6.014600 8.032201 2.306600 7.760992 7.330985 18 C 5.229321 7.360718 1.378568 6.863255 6.534601 19 C 8.242541 10.384574 6.487646 1.162970 9.095810 20 C 5.618614 7.859308 2.462812 5.393772 6.839175 21 C 6.527080 8.782835 3.732496 4.832397 7.702771 22 C 7.253958 9.505501 4.877738 3.510054 8.320476 23 C 7.185629 9.394176 5.090324 2.592352 8.158606 24 C 6.367209 8.532807 4.251915 3.511815 7.342822 25 C 5.532751 7.727642 2.870874 4.834555 6.643140 26 C 4.040190 4.387076 4.430797 11.355566 4.673299 27 C 4.418544 4.497347 5.187964 11.523976 4.802035 28 C 5.508262 5.082041 6.537533 12.838368 5.656867 29 C 6.200697 5.544836 7.212201 13.928777 6.332881 30 C 5.937969 5.451322 6.692970 13.799911 6.235287 31 C 4.926506 4.892783 5.367631 12.579597 5.455448 32 H 2.100653 2.150703 6.345819 9.643863 1.081798 33 H 3.232812 2.148434 6.164826 12.287053 3.146260 34 H 3.236886 5.018452 1.923261 8.170276 4.374800 35 H 5.085773 6.138593 3.322416 10.949538 6.146249 36 H 6.883039 8.920793 3.350366 7.716595 8.183140 37 H 6.890664 9.102451 4.073071 5.635884 8.091077 38 H 8.082368 10.314696 5.836241 3.491384 9.116695 39 H 6.632061 8.682434 4.892004 3.495047 7.487177 40 H 5.126850 7.214433 2.524160 5.648954 6.214542 41 H 4.205561 4.556726 4.930917 10.716212 4.600272 42 H 7.149726 6.273190 8.285411 14.930571 7.160689 43 H 6.734069 6.123870 7.453802 14.712511 7.004704 44 H 3.259363 3.960008 4.091301 10.986314 4.117529 45 H 2.515520 4.185660 2.765576 9.230665 3.745544 46 H 5.641741 6.968399 2.991372 9.638878 6.671246 47 H 6.638312 7.928672 3.469670 10.542146 7.746914 48 H 6.090822 6.953595 4.180241 11.327986 6.995621 11 12 13 14 15 11 C 0.000000 12 C 2.525041 0.000000 13 C 3.386298 1.554268 0.000000 14 C 4.798909 2.545021 1.566305 0.000000 15 C 5.896525 3.919243 2.563505 1.534421 0.000000 16 C 5.451475 2.969469 2.523075 1.504215 2.481361 17 C 7.211714 4.789067 4.819104 3.915590 4.673560 18 C 6.672445 4.387692 4.272788 3.671324 4.347512 19 C 10.377923 8.975783 8.934437 8.921988 9.263443 20 C 7.387259 5.369385 5.286373 4.934338 5.478765 21 C 8.374832 6.411854 6.531452 6.147074 6.769765 22 C 9.254967 7.492846 7.598775 7.345465 7.885351 23 C 9.259063 7.685828 7.634331 7.544824 7.934210 24 C 8.374575 6.841779 6.603034 6.599905 6.872090 25 C 7.397438 5.642467 5.347171 5.237729 5.561909 26 C 3.316219 2.517890 1.524981 2.537846 2.998740 27 C 3.735587 3.585933 2.534091 3.623088 3.665561 28 C 4.403958 4.727772 3.809469 4.770815 4.657955 29 C 4.715043 5.087896 4.353908 5.125978 5.096602 30 C 4.383803 4.399082 3.851566 4.424424 4.637560 31 C 3.688605 3.113801 2.564739 3.127537 3.617181 32 H 3.130946 4.457739 5.221257 6.632445 7.638467 33 H 1.081085 2.861271 3.589985 4.875676 5.919164 34 H 4.381094 2.658074 1.923804 2.480360 3.077320 35 H 4.916027 2.739047 2.169164 1.093557 2.154790 36 H 8.130252 5.747215 5.878404 4.951791 5.672673 37 H 8.615702 6.563317 6.822449 6.313254 7.047962 38 H 10.091194 8.353715 8.560429 8.276649 8.864372 39 H 8.625376 7.299617 6.944812 7.075912 7.213862 40 H 6.849653 5.155467 4.630780 4.613404 4.789720 41 H 4.018595 3.824966 2.724822 3.863047 3.818576 42 H 5.548011 6.136039 5.437770 6.176819 6.060462 43 H 5.032430 5.080070 4.700886 5.099370 5.350146 44 H 2.725417 1.091296 2.189199 2.816846 4.227854 45 H 3.301892 1.091380 2.177695 2.730017 4.176174 46 H 6.076311 4.224440 2.785706 2.169517 1.092366 47 H 6.848976 4.712429 3.515195 2.172168 1.093082 48 H 5.880688 4.241896 2.830541 2.174837 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433515 0.000000 18 C 2.229690 1.371850 0.000000 19 C 7.741026 6.611820 5.700292 0.000000 20 C 3.597195 2.535915 1.469589 4.230804 0.000000 21 C 4.722933 3.029355 2.503051 3.718136 1.402962 22 C 5.979389 4.406946 3.774598 2.452519 2.424783 23 C 6.327958 5.207477 4.270922 1.429382 2.801423 24 C 5.544711 4.944158 3.764456 2.453140 2.424957 25 C 4.161024 3.763698 2.486655 3.719372 1.402333 26 C 3.865365 6.248322 5.759073 10.299692 6.767786 27 C 4.873468 7.239199 6.556111 10.533267 7.373753 28 C 6.128316 8.532107 7.909052 11.868530 8.753721 29 C 6.579236 8.992139 8.556435 12.919273 9.552183 30 C 5.874464 8.221722 7.968684 12.739366 9.100325 31 C 4.532896 6.859828 6.616179 11.498345 7.771870 32 H 6.759467 7.926061 7.041833 8.887100 7.135264 33 H 5.733876 7.630279 7.224139 11.294860 8.086330 34 H 2.436315 4.187171 3.172116 7.107384 3.783518 35 H 2.119183 4.263137 4.332675 9.804458 5.702925 36 H 3.492364 1.080534 2.215443 6.607432 2.940124 37 H 4.829339 2.742448 2.729788 4.583560 2.162949 38 H 6.867236 5.070635 4.648814 2.674287 3.408243 39 H 6.186755 5.883224 4.633995 2.675816 3.408379 40 H 3.782288 4.034049 2.686795 4.593743 2.151946 41 H 4.890213 7.135937 6.276859 9.768490 6.907815 42 H 7.643543 10.058880 9.632887 13.936930 10.622501 43 H 6.519904 8.782627 8.670871 13.633817 9.877276 44 H 3.386221 5.145635 5.014320 9.892333 6.135847 45 H 2.552523 3.923285 3.538351 8.138898 4.486206 46 H 2.767258 4.799266 4.190016 8.574667 5.085846 47 H 2.690994 4.482875 4.394836 9.432174 5.580358 48 H 3.436271 5.707382 5.404093 10.242627 6.527107 21 22 23 24 25 21 C 0.000000 22 C 1.385208 0.000000 23 C 2.411872 1.402638 0.000000 24 C 2.789660 2.427333 1.401638 0.000000 25 C 2.415124 2.789780 2.411957 1.386242 0.000000 26 C 8.040281 9.082582 9.038854 7.930650 6.719312 27 C 8.705458 9.614332 9.370973 8.149449 7.063855 28 C 10.088779 10.997916 10.730232 9.486769 8.425432 29 C 10.851009 11.859831 11.718460 10.529486 9.386773 30 C 10.333747 11.442469 11.463905 10.369436 9.137860 31 C 8.979613 10.112076 10.194806 9.152675 7.889551 32 H 7.905785 8.355882 8.091615 7.332370 6.823913 33 H 9.102194 10.066426 10.126360 9.223654 8.166964 34 H 5.112870 6.007095 5.854225 4.737392 3.545477 35 H 6.804298 8.074502 8.404136 7.546728 6.171443 36 H 2.932488 4.252819 5.275409 5.287541 4.290672 37 H 1.085122 2.133205 3.389965 3.874537 3.403579 38 H 2.147549 1.084678 2.158770 3.409598 3.874427 39 H 3.874431 3.409903 2.158002 1.084780 2.148486 40 H 3.396942 3.873950 3.395396 2.143276 1.084192 41 H 8.257008 9.051266 8.676753 7.403523 6.419220 42 H 11.928299 12.926122 12.755873 11.546294 10.425419 43 H 11.064408 12.225337 12.329745 11.281028 10.016773 44 H 7.100207 8.259261 8.573366 7.796324 6.559597 45 H 5.426170 6.528667 6.830039 6.111397 4.920025 46 H 6.442910 7.429759 7.308421 6.150507 4.920353 47 H 6.778502 7.934084 8.088448 7.122547 5.810887 48 H 7.832902 8.935643 8.935836 7.822540 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410328 1.386746 0.000000 29 C 2.829034 2.430367 1.386480 0.000000 30 C 2.445767 2.787316 2.383250 1.391377 0.000000 31 C 1.396690 2.380997 2.724485 2.396618 1.385591 32 H 5.645095 5.637755 6.466772 7.232387 7.238877 33 H 3.156678 3.668926 4.082697 4.086100 3.621206 34 H 3.196452 3.611185 4.996453 5.879400 5.636564 35 H 2.764376 4.042404 5.000508 5.057358 4.104273 36 H 7.302361 8.315338 9.603064 10.032409 9.217276 37 H 8.342461 9.148837 10.519208 11.167768 10.526080 38 H 10.060698 10.637984 12.023823 12.856370 12.392917 39 H 8.154355 8.188486 9.471602 10.606725 10.588462 40 H 5.900472 6.128612 7.467408 8.477633 8.320649 41 H 2.147299 1.082750 2.148492 3.405913 3.869981 42 H 3.912992 3.406724 2.148597 1.084161 2.164937 43 H 3.412918 3.871241 3.381236 2.164844 1.084464 44 H 2.739511 3.988545 4.927979 4.985103 4.051179 45 H 3.462577 4.491589 5.717454 6.140464 5.434903 46 H 3.323988 3.654293 4.734715 5.439758 5.222864 47 H 4.008393 4.727625 5.639659 5.960361 5.406282 48 H 2.666763 3.192227 3.928317 4.235719 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495143 0.000000 33 H 3.120185 4.161997 0.000000 34 H 4.435999 5.005932 4.958760 0.000000 35 H 2.832797 7.123833 4.789515 3.483053 0.000000 36 H 7.857484 8.728027 8.554331 5.229398 5.206401 37 H 9.148599 8.359642 9.278948 5.640834 6.817405 38 H 11.046482 9.108777 10.906833 7.030376 8.943277 39 H 9.448896 7.389502 9.498259 5.025212 8.085039 40 H 7.131763 6.464383 7.579301 2.761441 5.629925 41 H 3.369446 5.293420 4.221945 3.170564 4.522601 42 H 3.390731 8.017004 4.853295 6.933345 6.064462 43 H 2.136240 8.028696 4.131032 6.557890 4.576314 44 H 2.806409 5.154487 2.687391 3.641686 2.564505 45 H 4.106436 4.594294 3.791838 2.555327 3.019854 46 H 4.248269 7.414946 6.252156 2.655740 3.062788 47 H 4.428782 8.594188 6.840507 3.887196 2.514412 48 H 3.065548 7.890596 5.742624 3.750304 2.475827 36 37 38 39 40 36 H 0.000000 37 H 2.313426 0.000000 38 H 4.713319 2.457660 0.000000 39 H 6.301524 4.959273 4.305048 0.000000 40 H 4.762301 4.300231 4.958608 2.473384 0.000000 41 H 8.212971 8.811195 10.096611 7.340883 5.439284 42 H 11.095217 12.250915 13.927981 11.582124 9.496013 43 H 9.728930 11.173566 13.144578 11.552262 9.241170 44 H 6.036973 7.111089 9.066869 8.311470 6.116859 45 H 4.829006 5.526215 7.346969 6.683722 4.608246 46 H 5.810323 6.879222 8.455323 6.376700 4.040587 47 H 5.373035 6.965516 8.863787 7.540668 5.153442 48 H 6.703477 8.112993 9.925185 8.087711 5.702463 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523412 0.000000 44 H 4.473476 5.985203 4.530345 0.000000 45 H 4.567440 7.199673 6.085391 1.772526 0.000000 46 H 3.495123 6.394533 6.057672 4.767545 4.406542 47 H 4.897064 6.874122 5.985681 4.912788 4.822187 48 H 3.556657 5.132409 4.544113 4.416953 4.736580 46 47 48 46 H 0.000000 47 H 1.775527 0.000000 48 H 1.774438 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722157 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2594103319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000041 -0.000012 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2994 935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 0.000000624 0.000000551 -0.000001384 2 9 -0.000000238 0.000000702 0.000000525 3 9 -0.000000334 0.000000937 0.000000823 4 8 -0.000001377 0.000000294 0.000003223 5 7 0.000002451 -0.000002098 -0.000000372 6 7 -0.000002295 0.000001115 0.000001601 7 7 -0.000000477 0.000000309 0.000001209 8 7 0.000001596 -0.000001150 0.000001296 9 7 0.000000360 -0.000001614 0.000000033 10 6 0.000000970 -0.000000794 -0.000000722 11 6 0.000000440 0.000002155 0.000000519 12 6 -0.000000985 0.000001524 0.000001130 13 6 0.000000176 -0.000002627 0.000000492 14 6 -0.000000091 0.000002522 0.000000085 15 6 -0.000000089 0.000000058 -0.000000927 16 6 -0.000002292 0.000000222 -0.000000483 17 6 -0.000000022 -0.000001547 0.000001208 18 6 -0.000000113 0.000000973 -0.000002974 19 6 -0.000001904 -0.000000526 -0.000001771 20 6 -0.000000435 -0.000000761 -0.000000094 21 6 -0.000000005 -0.000001064 0.000001109 22 6 -0.000001490 -0.000000497 0.000000060 23 6 0.000000832 -0.000001315 -0.000000993 24 6 0.000000406 -0.000001051 -0.000000118 25 6 0.000000156 -0.000000696 -0.000000792 26 6 -0.000000271 0.000000942 0.000000221 27 6 -0.000000404 0.000000786 0.000000319 28 6 0.000001828 0.000000424 -0.000000579 29 6 -0.000000708 0.000001073 0.000000769 30 6 0.000000305 0.000000988 -0.000000054 31 6 0.000001519 -0.000000037 0.000000662 32 1 0.000000057 -0.000000499 0.000000771 33 1 0.000000477 0.000000004 0.000000825 34 1 0.000001022 0.000001107 -0.000003506 35 1 -0.000000073 -0.000000311 0.000000074 36 1 -0.000000445 -0.000000205 -0.000000583 37 1 -0.000000181 -0.000000861 -0.000000465 38 1 -0.000000446 -0.000001098 -0.000000533 39 1 -0.000000289 -0.000000634 -0.000000771 40 1 -0.000000141 -0.000000232 -0.000000347 41 1 0.000000350 0.000000313 0.000000093 42 1 0.000000312 0.000001211 0.000000295 43 1 0.000000379 0.000000969 0.000000478 44 1 0.000000421 -0.000000048 0.000000900 45 1 0.000000288 -0.000000667 -0.000000316 46 1 -0.000000042 0.000000108 -0.000000296 47 1 0.000000127 0.000000611 -0.000000340 48 1 0.000000049 0.000000434 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003690 RMS 0.000000437 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= -6.87D-10 DEPred=-6.40D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.20D-04 DXMaxT set to 6.68D-02 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00233 0.00276 0.00312 0.00381 0.00733 Eigenvalues --- 0.00946 0.01001 0.01306 0.01336 0.01614 Eigenvalues --- 0.01792 0.01871 0.02047 0.02066 0.02072 Eigenvalues --- 0.02129 0.02137 0.02172 0.02173 0.02177 Eigenvalues --- 0.02183 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02234 0.02254 0.02259 0.02276 0.02413 Eigenvalues --- 0.02427 0.02479 0.02827 0.03092 0.04433 Eigenvalues --- 0.04690 0.05013 0.05172 0.05461 0.05571 Eigenvalues --- 0.05603 0.05921 0.06005 0.06482 0.06671 Eigenvalues --- 0.07060 0.08388 0.08550 0.09643 0.12653 Eigenvalues --- 0.15037 0.15388 0.15766 0.15930 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16016 0.16045 0.16171 0.16817 0.18483 Eigenvalues --- 0.18926 0.19668 0.20810 0.21804 0.22049 Eigenvalues --- 0.22579 0.22836 0.23128 0.23402 0.23700 Eigenvalues --- 0.24042 0.24374 0.24699 0.24960 0.24992 Eigenvalues --- 0.25036 0.25248 0.25310 0.25839 0.26773 Eigenvalues --- 0.27369 0.27506 0.29226 0.29429 0.30793 Eigenvalues --- 0.31724 0.33433 0.33991 0.34444 0.34532 Eigenvalues --- 0.34577 0.34647 0.34730 0.34807 0.35327 Eigenvalues --- 0.35414 0.35449 0.35470 0.35486 0.35492 Eigenvalues --- 0.35675 0.35847 0.35948 0.36246 0.36467 Eigenvalues --- 0.39102 0.40107 0.40914 0.41658 0.42300 Eigenvalues --- 0.42889 0.43692 0.45180 0.45392 0.46509 Eigenvalues --- 0.46689 0.46783 0.46929 0.47530 0.47651 Eigenvalues --- 0.47876 0.48045 0.49651 0.51238 0.52127 Eigenvalues --- 0.52746 0.53999 0.54692 0.56450 0.59081 Eigenvalues --- 0.62764 0.66857 1.26167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.88358540D-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= 2.32685290D-03 Quartic linear search produced a step of 0.23805. Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28472 -0.00000 -0.00000 -0.00001 -0.00001 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 -0.00000 -0.00000 -0.00000 2.53913 R5 2.65118 -0.00000 -0.00000 -0.00000 -0.00001 2.65117 R6 1.84629 -0.00000 -0.00000 -0.00001 -0.00001 1.84628 R7 2.55174 -0.00000 -0.00000 -0.00000 -0.00001 2.55173 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 -0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 -0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R13 2.46522 0.00000 0.00000 0.00000 0.00001 2.46523 R14 2.60512 -0.00000 -0.00000 -0.00000 -0.00000 2.60511 R15 2.19769 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 -0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 -0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00001 0.00001 2.93715 R19 2.06225 -0.00000 -0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R21 2.95989 -0.00000 -0.00000 -0.00000 -0.00001 2.95988 R22 2.88180 -0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 0.00000 2.84255 R25 2.06652 -0.00000 -0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R28 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 -0.00000 -0.00000 -0.00000 2.70114 R33 2.65121 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65002 0.00000 -0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 -0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65060 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 0.00000 2.04974 R39 2.64871 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 -0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 -0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 -0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56392 A2 1.85863 0.00000 -0.00000 0.00001 0.00001 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 -0.00000 -0.00000 -0.00000 2.10955 A5 2.25978 0.00000 -0.00000 0.00000 0.00000 2.25978 A6 1.78700 -0.00000 -0.00000 0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 -0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 -0.00000 -0.00000 -0.00000 1.96133 A9 2.01109 0.00000 0.00000 -0.00000 0.00000 2.01109 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 -0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96931 -0.00000 -0.00000 -0.00000 -0.00000 1.96931 A16 1.89952 0.00000 0.00000 0.00001 0.00001 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00001 0.00001 1.92793 A19 1.91208 -0.00000 -0.00000 -0.00001 -0.00001 1.91207 A20 1.89544 0.00000 -0.00000 0.00000 0.00000 1.89544 A21 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92583 0.00000 0.00000 0.00001 0.00001 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 -0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 -0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 -0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 -0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 -0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 -0.00000 -0.00000 -0.00001 1.91093 A31 1.90248 -0.00000 -0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 0.00000 -0.00000 -0.00000 -0.00000 1.92384 A34 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93085 A36 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 -0.00000 0.00000 0.00000 1.89538 A38 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A40 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14194 A41 2.15930 0.00000 -0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 -0.00000 -0.00000 -0.00000 1.92824 A43 2.10625 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00001 0.00001 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 -0.00000 0.00000 0.00000 2.08853 A47 2.20501 -0.00000 -0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 -0.00000 0.00000 -0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A50 2.07414 0.00000 0.00000 -0.00000 0.00000 2.07414 A51 2.10904 -0.00000 -0.00000 0.00000 -0.00000 2.10904 A52 2.09826 -0.00000 -0.00000 0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 0.00000 2.07573 A54 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A55 2.09983 -0.00000 0.00000 -0.00000 0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 -0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 -0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09514 A70 2.08629 0.00000 -0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13654 -0.00000 -0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 -0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 -0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 -0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 -0.00000 -0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 -0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 A85 3.14277 -0.00000 0.00001 -0.00001 -0.00001 3.14276 D1 0.00066 -0.00000 0.00000 -0.00001 -0.00001 0.00065 D2 3.11694 -0.00000 -0.00000 -0.00001 -0.00001 3.11693 D3 0.00683 0.00000 -0.00000 0.00001 0.00001 0.00684 D4 -3.11141 -0.00000 -0.00000 0.00000 0.00000 -3.11141 D5 1.26251 0.00000 0.00000 0.00001 0.00002 1.26252 D6 -0.84229 0.00000 0.00000 0.00001 0.00001 -0.84228 D7 -2.94043 0.00000 0.00000 0.00001 0.00001 -2.94042 D8 0.00213 -0.00000 -0.00000 -0.00004 -0.00004 0.00209 D9 3.11433 -0.00000 0.00001 -0.00001 -0.00000 3.11433 D10 -0.00324 0.00000 0.00001 0.00002 0.00003 -0.00321 D11 -3.13483 0.00000 -0.00000 0.00001 0.00001 -3.13482 D12 -3.11215 0.00000 -0.00000 -0.00001 -0.00002 -3.11216 D13 0.03945 -0.00000 -0.00001 -0.00002 -0.00004 0.03941 D14 -1.56868 -0.00000 -0.00001 -0.00005 -0.00006 -1.56874 D15 2.56805 -0.00000 -0.00001 -0.00006 -0.00007 2.56798 D16 0.52858 -0.00000 -0.00001 -0.00006 -0.00007 0.52850 D17 1.53704 0.00000 -0.00000 -0.00001 -0.00001 1.53703 D18 -0.60941 0.00000 -0.00000 -0.00002 -0.00002 -0.60943 D19 -2.64888 -0.00000 -0.00000 -0.00002 -0.00003 -2.64891 D20 -0.00041 0.00000 -0.00001 0.00005 0.00004 -0.00036 D21 3.13365 0.00000 0.00000 0.00001 0.00001 3.13366 D22 -0.00145 -0.00000 0.00001 -0.00004 -0.00003 -0.00148 D23 -3.13536 0.00000 0.00000 0.00000 0.00001 -3.13535 D24 0.00275 0.00000 -0.00001 0.00001 -0.00000 0.00275 D25 3.13390 0.00000 0.00000 0.00002 0.00002 3.13392 D26 -0.00802 0.00000 -0.00000 0.00001 0.00001 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00001 -3.12400 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91561 -0.00000 -0.00000 -0.00000 -0.00000 0.91560 D31 3.03150 0.00000 0.00000 0.00001 0.00001 3.03151 D32 -1.13779 0.00000 -0.00000 0.00001 0.00000 -1.13778 D33 3.04616 -0.00000 0.00000 0.00001 0.00001 3.04617 D34 -1.12113 0.00000 0.00000 0.00002 0.00002 -1.12111 D35 0.99276 0.00000 0.00000 0.00002 0.00002 0.99278 D36 -1.14975 -0.00000 0.00000 0.00001 0.00001 -1.14974 D37 0.96615 0.00000 0.00000 0.00002 0.00002 0.96617 D38 3.08004 0.00000 0.00000 0.00001 0.00002 3.08006 D39 -1.05278 0.00000 -0.00000 -0.00001 -0.00001 -1.05279 D40 1.07700 -0.00000 -0.00000 -0.00001 -0.00001 1.07698 D41 3.14084 0.00000 -0.00000 -0.00001 -0.00001 3.14083 D42 3.11901 0.00000 -0.00000 -0.00001 -0.00001 3.11900 D43 -1.03440 -0.00000 -0.00000 -0.00001 -0.00001 -1.03441 D44 1.02945 0.00000 -0.00000 -0.00001 -0.00001 1.02944 D45 1.01202 0.00000 -0.00000 -0.00001 -0.00001 1.01201 D46 -3.14138 -0.00000 -0.00000 -0.00001 -0.00001 -3.14139 D47 -1.07753 -0.00000 -0.00000 -0.00001 -0.00001 -1.07754 D48 -0.01375 0.00000 0.00000 0.00001 0.00001 -0.01374 D49 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14066 D50 2.06887 -0.00000 0.00000 0.00000 0.00000 2.06887 D51 -1.05805 -0.00000 0.00000 -0.00001 -0.00000 -1.05805 D52 -2.11173 -0.00000 0.00000 0.00000 0.00000 -2.11172 D53 1.04454 -0.00000 -0.00000 -0.00000 -0.00001 1.04454 D54 1.00632 0.00000 -0.00000 -0.00000 -0.00000 1.00632 D55 3.10182 -0.00000 -0.00000 -0.00001 -0.00001 3.10181 D56 -1.09025 -0.00000 -0.00000 -0.00000 -0.00001 -1.09025 D57 -1.13357 0.00000 -0.00000 -0.00000 -0.00001 -1.13358 D58 0.96192 -0.00000 -0.00000 -0.00001 -0.00001 0.96191 D59 3.05304 -0.00000 -0.00000 -0.00001 -0.00001 3.05303 D60 3.08504 0.00000 -0.00000 0.00000 -0.00000 3.08504 D61 -1.10265 0.00000 -0.00000 -0.00000 -0.00001 -1.10266 D62 0.98847 0.00000 -0.00000 -0.00000 -0.00000 0.98846 D63 2.36091 0.00000 0.00001 0.00002 0.00003 2.36094 D64 -0.80859 0.00000 0.00001 0.00002 0.00003 -0.80855 D65 -1.77170 0.00000 0.00001 0.00002 0.00003 -1.77167 D66 1.34199 0.00000 0.00001 0.00002 0.00003 1.34202 D67 0.30062 -0.00000 0.00001 0.00001 0.00003 0.30065 D68 -2.86888 -0.00000 0.00001 0.00002 0.00003 -2.86885 D69 -0.01284 -0.00000 -0.00000 -0.00001 -0.00001 -0.01285 D70 -3.13876 -0.00000 0.00000 -0.00001 -0.00001 -3.13877 D71 3.10297 0.00000 -0.00000 0.00000 0.00000 3.10297 D72 -0.02295 0.00000 -0.00000 0.00001 0.00001 -0.02295 D73 2.86889 0.00000 -0.00001 0.00003 0.00002 2.86891 D74 -0.27442 0.00000 -0.00001 0.00003 0.00002 -0.27441 D75 -0.28917 0.00000 -0.00001 0.00002 0.00001 -0.28916 D76 2.85070 0.00000 -0.00001 0.00002 0.00001 2.85071 D77 3.12914 -0.00000 -0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 -0.00000 -0.00000 0.00000 -0.00000 -0.03177 D79 -0.01075 -0.00000 -0.00000 -0.00000 -0.00000 -0.01076 D80 3.11152 -0.00000 -0.00000 0.00000 0.00000 3.11152 D81 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D83 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D84 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11619 -0.00000 0.00000 -0.00000 -0.00000 -3.11619 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13963 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 -0.00000 0.00000 -3.13072 D93 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14048 D94 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13806 -0.00000 -0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 0.00000 -0.00000 0.00000 0.00000 -0.00347 D124 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14029 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.957227D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964459 7.977179 6.694354 2 9 0 -2.005368 10.811619 2.790474 3 9 0 2.380427 9.362854 -0.051216 4 8 0 1.084739 8.431499 4.468641 5 7 0 1.112933 11.206974 5.095360 6 7 0 2.111558 10.935060 5.962640 7 7 0 2.702816 12.624604 4.577922 8 7 0 -0.487065 7.380691 6.491409 9 7 0 3.763402 4.203210 11.978411 10 6 0 3.038020 11.809850 5.611580 11 6 0 1.483573 12.211748 4.279386 12 6 0 -0.111158 10.438700 5.109435 13 6 0 -0.054421 9.196609 4.176828 14 6 0 -1.350925 8.340598 4.375888 15 6 0 -1.363153 7.114390 3.453544 16 6 0 -1.472218 7.893343 5.806941 17 6 0 -2.182751 7.278493 8.051734 18 6 0 -0.862560 7.032606 7.771364 19 6 0 2.980419 4.686105 11.266898 20 6 0 0.125099 6.437948 8.682740 21 6 0 -0.109203 6.369101 10.064286 22 6 0 0.820802 5.793655 10.914433 23 6 0 2.016798 5.278641 10.393133 24 6 0 2.266445 5.349754 9.015742 25 6 0 1.326860 5.924574 8.174059 26 6 0 0.065209 9.648511 2.725262 27 6 0 1.182084 9.293435 1.967009 28 6 0 1.293244 9.720932 0.652491 29 6 0 0.324978 10.502247 0.040660 30 6 0 -0.793875 10.863909 0.784500 31 6 0 -0.902674 10.436149 2.097910 32 1 0 3.988020 11.865063 6.126107 33 1 0 0.841882 12.607239 3.504427 34 1 0 0.914031 7.995887 5.326341 35 1 0 -2.211650 8.972446 4.139694 36 1 0 -2.732934 7.070524 8.958157 37 1 0 -1.018942 6.784510 10.485354 38 1 0 0.632208 5.747667 11.981599 39 1 0 3.191855 4.952297 8.612762 40 1 0 1.515737 5.973383 7.107562 41 1 0 1.958464 8.684659 2.413072 42 1 0 0.446216 10.817727 -0.989475 43 1 0 -1.583692 11.472993 0.358745 44 1 0 -0.939492 11.090520 4.826736 45 1 0 -0.259653 10.114517 6.140921 46 1 0 -0.479594 6.497728 3.633313 47 1 0 -2.255080 6.509393 3.635950 48 1 0 -1.366311 7.421470 2.404872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918758 0.000000 3 F 8.717259 5.423035 0.000000 4 O 4.642866 4.246172 4.793259 0.000000 5 N 5.441827 3.897769 5.612002 2.845494 0.000000 6 N 5.920339 5.198745 6.221783 3.090988 1.350320 7 N 7.628620 5.352465 5.672025 4.495803 2.192064 8 N 2.556260 5.270050 7.413327 2.768818 4.376001 9 N 9.350305 12.703069 13.162312 9.024982 10.171238 10 C 7.203577 5.864373 6.203828 4.066309 2.082283 11 C 6.599139 4.043505 5.260671 3.805939 1.346387 12 C 4.088077 3.017396 5.830760 2.422735 1.445283 13 C 4.036491 2.887287 4.881852 1.402938 2.499596 14 C 2.847955 3.007952 5.879391 2.439124 3.847642 15 C 3.716373 3.810722 5.599404 2.959286 5.057253 16 C 1.738192 4.230799 7.163822 2.935761 4.262570 17 C 1.715141 6.339977 9.530213 4.984423 5.919007 18 C 2.543648 6.355802 8.782925 4.081281 5.337501 19 C 8.190293 11.585757 12.260982 7.989861 9.170448 20 C 3.983501 7.641118 9.482804 4.759599 6.048861 21 C 4.700515 8.731538 10.839013 6.081959 7.041936 22 C 6.074952 9.958208 11.636884 6.969657 7.953049 23 C 6.765796 10.227028 11.220404 6.775607 8.001782 24 C 6.297187 9.318494 9.916032 5.618693 7.141920 25 C 4.981780 7.998121 8.977022 4.480337 6.117835 26 C 5.265542 2.375787 3.626384 2.357951 3.023888 27 C 6.424494 3.625303 2.348207 2.647748 3.667832 28 C 7.594262 4.079388 1.343648 4.033499 4.688275 29 C 7.840153 3.617693 2.351919 4.946943 5.164059 30 C 6.926111 2.344009 3.609401 4.797781 4.726216 31 C 5.605782 1.355196 4.068102 3.686299 3.693447 32 H 7.985957 6.939516 6.855999 4.792243 3.124363 33 H 6.789795 3.441048 5.053290 4.292492 2.136651 34 H 4.112723 4.783498 5.739080 0.977010 3.225523 35 H 2.843161 2.290306 6.229230 3.356637 4.118162 36 H 2.449578 7.250204 10.609903 6.048358 6.842668 37 H 4.424837 8.740814 11.367625 6.583228 7.290756 38 H 6.772127 10.820222 12.685208 7.990762 8.800877 39 H 7.122527 9.759191 9.755816 5.806765 7.470945 40 H 4.925251 7.378615 7.967704 3.632079 5.621538 41 H 6.562398 4.514239 2.590506 2.247854 3.777786 42 H 8.873705 4.505365 2.595795 5.991062 6.133616 43 H 7.366625 2.555099 4.509433 5.767361 5.456928 44 H 4.157088 2.315220 6.148261 3.360973 2.073202 45 H 3.491486 3.841741 6.773299 2.726988 2.042218 46 H 4.211092 4.652743 5.473977 2.623811 5.181769 47 H 3.465753 4.391621 6.574600 3.942367 5.961599 48 H 4.611132 3.471338 4.882559 3.359606 5.264543 6 7 8 9 10 6 N 0.000000 7 N 2.263093 0.000000 8 N 4.434633 6.429261 0.000000 9 N 9.178011 11.261081 7.633482 0.000000 10 C 1.321678 1.358174 5.728679 9.946038 0.000000 11 C 2.204005 1.321410 5.667060 11.340603 2.086281 12 C 2.432036 3.602656 3.376770 10.053675 3.471243 13 C 3.301938 4.417508 2.973554 10.018707 4.295431 14 C 4.608449 5.901385 2.478529 10.053491 5.729353 15 C 5.741663 6.939654 3.172864 10.364839 6.787841 16 C 4.703162 6.428548 1.304544 8.894709 5.976574 17 C 6.014639 8.032250 2.306602 7.760985 7.331030 18 C 5.229341 7.360735 1.378566 6.863254 6.534619 19 C 8.242543 10.384567 6.487645 1.162970 9.095805 20 C 5.618628 7.859317 2.462812 5.393770 6.839185 21 C 6.527117 8.782878 3.732499 4.832393 7.702814 22 C 7.253989 9.505536 4.877740 3.510051 8.320511 23 C 7.185633 9.394172 5.090324 2.592350 8.158605 24 C 6.367187 8.532767 4.251915 3.511815 7.342785 25 C 5.532730 7.727604 2.870873 4.834555 6.643105 26 C 4.040218 4.387077 4.430788 11.355558 4.673310 27 C 4.418587 4.497352 5.187951 11.523964 4.802056 28 C 5.508305 5.082049 6.537521 12.838356 5.656889 29 C 6.200728 5.544841 7.212190 13.928766 6.332896 30 C 5.937990 5.451325 6.692962 13.799903 6.235296 31 C 4.926524 4.892786 5.367624 12.579590 5.455456 32 H 2.100652 2.150704 6.345819 9.643853 1.081798 33 H 3.232811 2.148434 6.164816 12.287041 3.146259 34 H 3.236925 5.018456 1.923257 8.170272 4.374815 35 H 5.085775 6.138589 3.322415 10.949536 6.146246 36 H 6.883085 8.920854 3.350370 7.716593 8.183196 37 H 6.890722 9.102524 4.073074 5.635880 8.091147 38 H 8.082413 10.314752 5.836243 3.491380 9.116750 39 H 6.632016 8.682361 4.892002 3.495052 7.487108 40 H 5.126801 7.214359 2.524159 5.648953 6.214471 41 H 4.205612 4.556732 4.930899 10.716197 4.600295 42 H 7.149757 6.273194 8.285400 14.930560 7.160704 43 H 6.734083 6.123872 7.453797 14.712504 7.004710 44 H 3.259348 3.960016 4.091290 10.986296 4.117525 45 H 2.515495 4.185657 2.765567 9.230645 3.745531 46 H 5.641786 6.968403 2.991387 9.638905 6.671266 47 H 6.638339 7.928673 3.469680 10.542165 7.746926 48 H 6.090862 6.953600 4.180254 11.328010 6.995641 11 12 13 14 15 11 C 0.000000 12 C 2.525045 0.000000 13 C 3.386297 1.554272 0.000000 14 C 4.798906 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563505 1.534423 0.000000 16 C 5.451491 2.969485 2.523077 1.504215 2.481359 17 C 7.211765 4.789105 4.819113 3.915591 4.673545 18 C 6.672463 4.387703 4.272784 3.671322 4.347511 19 C 10.377917 8.975775 8.934427 8.921989 9.263460 20 C 7.387268 5.369389 5.286367 4.934339 5.478773 21 C 8.374874 6.411878 6.531459 6.147077 6.769768 22 C 9.255000 7.492863 7.598778 7.345468 7.885358 23 C 9.259060 7.685823 7.634322 7.544825 7.934226 24 C 8.374540 6.841754 6.603015 6.599907 6.872116 25 C 7.397405 5.642442 5.347150 5.237730 5.561933 26 C 3.316209 2.517893 1.524983 2.537842 2.998731 27 C 3.735577 3.585937 2.534092 3.623082 3.665550 28 C 4.403948 4.727778 3.809471 4.770811 4.657940 29 C 4.715033 5.087900 4.353909 5.125971 5.096582 30 C 4.383796 4.399087 3.851567 4.424417 4.637539 31 C 3.688600 3.113806 2.564741 3.127530 3.617163 32 H 3.130945 4.457734 5.221270 6.632454 7.638491 33 H 1.081084 2.861276 3.589969 4.875661 5.919135 34 H 4.381093 2.658081 1.923802 2.480365 3.077332 35 H 4.916021 2.739044 2.169162 1.093557 2.154790 36 H 8.130314 5.747258 5.878415 4.951790 5.672652 37 H 8.615773 6.563359 6.822465 6.313257 7.047954 38 H 10.091246 8.353743 8.560439 8.276651 8.864374 39 H 8.625311 7.299576 6.944782 7.075912 7.213894 40 H 6.849585 5.155420 4.630744 4.613405 4.789756 41 H 4.018583 3.824966 2.724818 3.863040 3.818569 42 H 5.548000 6.136044 5.437771 6.176812 6.060441 43 H 5.032425 5.080076 4.700888 5.099364 5.350125 44 H 2.725434 1.091295 2.189207 2.816845 4.227855 45 H 3.301898 1.091380 2.177690 2.730020 4.176179 46 H 6.076304 4.224446 2.785704 2.169517 1.092367 47 H 6.848970 4.712431 3.515193 2.172169 1.093081 48 H 5.880681 4.241903 2.830549 2.174842 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433515 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741026 6.611814 5.700291 0.000000 20 C 3.597195 2.535914 1.469590 4.230802 0.000000 21 C 4.722935 3.029350 2.503054 3.718133 1.402964 22 C 5.979390 4.406940 3.774598 2.452518 2.424783 23 C 6.327959 5.207473 4.270922 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453139 2.424958 25 C 4.161026 3.763699 2.486656 3.719370 1.402333 26 C 3.865365 6.248330 5.759068 10.299683 6.767780 27 C 4.873464 7.239198 6.556100 10.533254 7.373741 28 C 6.128313 8.532107 7.909042 11.868516 8.753710 29 C 6.579232 8.992142 8.556427 12.919261 9.552174 30 C 5.874464 8.221732 7.968680 12.739357 9.100320 31 C 4.532897 6.859841 6.616177 11.498337 7.771867 32 H 6.759484 7.926101 7.041849 8.887093 7.135272 33 H 5.733886 7.630330 7.224154 11.294851 8.086337 34 H 2.436325 4.187181 3.172117 7.107379 3.783517 35 H 2.119183 4.263141 4.332672 9.804455 5.702924 36 H 3.492362 1.080534 2.215449 6.607431 2.940129 37 H 4.829340 2.742440 2.729790 4.583558 2.162950 38 H 6.867237 5.070628 4.648815 2.674286 3.408243 39 H 6.186757 5.883225 4.633996 2.675818 3.408379 40 H 3.782293 4.034054 2.686798 4.593740 2.151948 41 H 4.890205 7.135928 6.276842 9.768472 6.907797 42 H 7.643539 10.058883 9.632878 13.936917 10.622491 43 H 6.519905 8.782641 8.670870 13.633809 9.877273 44 H 3.386228 5.145664 5.014321 9.892316 6.135841 45 H 2.552542 3.923333 3.538363 8.138879 4.486204 46 H 2.767256 4.799249 4.190015 8.574689 5.085857 47 H 2.690983 4.482845 4.394828 9.432189 5.580362 48 H 3.436271 5.707370 5.404093 10.242646 6.527116 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411871 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415127 2.789782 2.411956 1.386243 0.000000 26 C 8.040288 9.082586 9.038845 7.930631 6.719291 27 C 8.705461 9.614332 9.370960 8.149423 7.063827 28 C 10.088782 10.997916 10.730219 9.486743 8.425405 29 C 10.851013 11.859832 11.718448 10.529462 9.386748 30 C 10.333755 11.442474 11.463897 10.369417 9.137841 31 C 8.979623 10.112082 10.194800 9.152657 7.889533 32 H 7.905826 8.355916 8.091612 7.332330 6.823876 33 H 9.102235 10.066457 10.126354 9.223614 8.166926 34 H 5.112882 6.007104 5.854221 4.737376 3.545457 35 H 6.804299 8.074501 8.404134 7.546727 6.171441 36 H 2.932487 4.252817 5.275411 5.287547 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403581 38 H 2.147548 1.084678 2.158773 3.409601 3.874429 39 H 3.874434 3.409907 2.158004 1.084780 2.148485 40 H 3.396945 3.873952 3.395395 2.143274 1.084192 41 H 8.257004 9.051260 8.676735 7.403492 6.419187 42 H 11.928303 12.926123 12.755860 11.546269 10.425394 43 H 11.064418 12.225343 12.329739 11.281011 10.016756 44 H 7.100219 8.259266 8.573352 7.796294 6.559567 45 H 5.426192 6.528679 6.830024 6.111361 4.919989 46 H 6.442915 7.429769 7.308442 6.150539 4.920382 47 H 6.778493 7.934081 8.088462 7.122578 5.810916 48 H 7.832907 8.935652 8.935853 7.822566 6.540443 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829033 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383252 1.391377 0.000000 31 C 1.396689 2.380996 2.724487 2.396617 1.385590 32 H 5.645112 5.637787 6.466807 7.232413 7.238894 33 H 3.156641 3.668880 4.082650 4.086056 3.621174 34 H 3.196448 3.611176 4.996444 5.879392 5.636560 35 H 2.764375 4.042403 5.000510 5.057356 4.104271 36 H 7.302370 8.315338 9.603065 10.032412 9.217287 37 H 8.342478 9.148848 10.519220 11.167781 10.526097 38 H 10.060709 10.637991 12.023830 12.856378 12.392928 39 H 8.154324 8.188449 9.471563 10.606689 10.588431 40 H 5.900437 6.128569 7.467367 8.477596 8.320617 41 H 2.147298 1.082750 2.148494 3.405913 3.869980 42 H 3.912991 3.406724 2.148597 1.084161 2.164936 43 H 3.412918 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988563 4.928002 4.985125 4.051201 45 H 3.462575 4.491583 5.717453 6.140465 5.434908 46 H 3.323974 3.654274 4.734691 5.439730 5.222839 47 H 4.008387 4.727616 5.639647 5.960344 5.406265 48 H 2.666761 3.192224 3.928307 4.235699 3.847554 31 32 33 34 35 31 C 0.000000 32 H 6.495156 0.000000 33 H 3.120160 4.161996 0.000000 34 H 4.435996 5.005952 4.958744 0.000000 35 H 2.832795 7.123831 4.789503 3.483056 0.000000 36 H 7.857498 8.728077 8.554396 5.229411 5.206403 37 H 9.148618 8.359709 9.279019 5.640855 6.817406 38 H 11.046495 9.108831 10.906885 7.030390 8.943277 39 H 9.448868 7.389429 9.498189 5.025185 8.085035 40 H 7.131733 6.464312 7.579229 2.761399 5.629924 41 H 3.369444 5.293458 4.221900 3.170549 4.522598 42 H 3.390730 8.017031 4.853252 6.933337 6.064461 43 H 2.136240 8.028708 4.131009 6.557888 4.576313 44 H 2.806430 5.154479 2.687421 3.641690 2.564498 45 H 4.106442 4.594274 3.791853 2.555321 3.019856 46 H 4.248249 7.414977 6.252123 2.655752 3.062788 47 H 4.428768 8.594206 6.840482 3.887203 2.514414 48 H 3.065530 7.890625 5.742589 3.750319 2.475829 36 37 38 39 40 36 H 0.000000 37 H 2.313418 0.000000 38 H 4.713315 2.457659 0.000000 39 H 6.301532 4.959276 4.305052 0.000000 40 H 4.762313 4.300233 4.958610 2.473380 0.000000 41 H 8.212964 8.811200 10.096612 7.340840 5.439233 42 H 11.095220 12.250928 13.927989 11.582088 9.495976 43 H 9.728945 11.173586 13.144592 11.552234 9.241142 44 H 6.037006 7.111118 9.066884 8.311426 6.116814 45 H 4.829060 5.526261 7.346993 6.683668 4.608188 46 H 5.810301 6.879216 8.455329 6.376740 4.040631 47 H 5.372997 6.965491 8.863775 7.540709 5.153490 48 H 6.703459 8.112989 9.925190 8.087743 5.702496 41 42 43 44 45 41 H 0.000000 42 H 4.291177 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473487 5.985225 4.530367 0.000000 45 H 4.567428 7.199675 6.085400 1.772525 0.000000 46 H 3.495108 6.394504 6.057647 4.767547 4.406545 47 H 4.897057 6.874104 5.985663 4.912786 4.822191 48 H 3.556662 5.132388 4.544087 4.416959 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297515 0.0722158 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2588404587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1353 736. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000001105 -0.000000305 -0.000000980 2 9 0.000000531 0.000000451 0.000000218 3 9 0.000000769 0.000000705 -0.000000077 4 8 0.000000417 0.000000034 0.000000859 5 7 -0.000001376 0.000002361 0.000000947 6 7 0.000001979 -0.000002402 -0.000002478 7 7 0.000001333 -0.000001025 0.000000036 8 7 -0.000001354 -0.000000408 -0.000000192 9 7 -0.000000308 -0.000001483 -0.000000632 10 6 -0.000000607 0.000002272 0.000003766 11 6 -0.000000041 -0.000001328 0.000000532 12 6 -0.000000747 -0.000000871 0.000000544 13 6 -0.000000468 0.000001427 -0.000000525 14 6 -0.000000566 0.000000757 0.000000043 15 6 0.000000637 0.000000216 -0.000000401 16 6 0.000002094 0.000000713 -0.000000058 17 6 0.000000325 0.000000103 -0.000000036 18 6 0.000000009 -0.000000806 -0.000000577 19 6 -0.000000276 -0.000000955 -0.000000262 20 6 -0.000000275 -0.000000774 0.000000137 21 6 -0.000000324 -0.000000674 -0.000000988 22 6 0.000000238 -0.000001282 -0.000000313 23 6 -0.000000705 -0.000000843 -0.000000713 24 6 -0.000000013 -0.000000888 -0.000000285 25 6 -0.000000397 -0.000000413 -0.000000341 26 6 -0.000000360 0.000000190 0.000000402 27 6 0.000000240 0.000000815 -0.000000006 28 6 -0.000000200 0.000000864 0.000001312 29 6 0.000000005 0.000000921 0.000000036 30 6 0.000000461 0.000000885 -0.000000062 31 6 0.000000344 0.000000858 0.000001303 32 1 0.000000243 -0.000000202 0.000000677 33 1 0.000000087 0.000000355 0.000000717 34 1 0.000000008 0.000000097 -0.000000560 35 1 -0.000000172 -0.000000021 -0.000000068 36 1 0.000000103 -0.000000384 -0.000000382 37 1 -0.000000238 -0.000000802 -0.000000443 38 1 -0.000000241 -0.000001176 -0.000000534 39 1 -0.000000370 -0.000000670 -0.000000407 40 1 -0.000000380 -0.000000230 -0.000000390 41 1 0.000000255 0.000000450 -0.000000196 42 1 0.000000274 0.000001160 0.000000397 43 1 0.000000317 0.000000980 0.000000504 44 1 0.000000067 0.000000256 0.000000103 45 1 0.000000231 -0.000000227 0.000000308 46 1 -0.000000254 0.000000253 -0.000000474 47 1 -0.000000244 0.000000411 -0.000000390 48 1 0.000000053 0.000000635 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003766 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001872 RMS 0.000000326 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= -6.55D-11 DEPred=-1.96D-10 R= 3.35D-01 Trust test= 3.35D-01 RLast= 1.89D-04 DXMaxT set to 6.68D-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 --- 0.00218 0.00248 0.00312 0.00370 0.00747 Eigenvalues --- 0.00940 0.00965 0.01224 0.01373 0.01625 Eigenvalues --- 0.01792 0.01872 0.02046 0.02067 0.02071 Eigenvalues --- 0.02129 0.02137 0.02167 0.02173 0.02175 Eigenvalues --- 0.02185 0.02202 0.02209 0.02209 0.02228 Eigenvalues --- 0.02234 0.02254 0.02259 0.02291 0.02400 Eigenvalues --- 0.02415 0.02485 0.03087 0.04265 0.04555 Eigenvalues --- 0.04750 0.05155 0.05196 0.05462 0.05557 Eigenvalues --- 0.05612 0.05883 0.06043 0.06361 0.06731 Eigenvalues --- 0.07111 0.08427 0.08520 0.09612 0.12674 Eigenvalues --- 0.15048 0.15393 0.15759 0.15898 0.15936 Eigenvalues --- 0.15998 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16016 0.16042 0.16183 0.16844 0.18479 Eigenvalues --- 0.19039 0.19508 0.20585 0.21742 0.22022 Eigenvalues --- 0.22419 0.22727 0.22917 0.23323 0.23694 Eigenvalues --- 0.24048 0.24336 0.24662 0.24945 0.24987 Eigenvalues --- 0.25049 0.25169 0.25431 0.25844 0.26810 Eigenvalues --- 0.27378 0.27771 0.29146 0.29351 0.30778 Eigenvalues --- 0.31907 0.33562 0.34043 0.34445 0.34537 Eigenvalues --- 0.34584 0.34612 0.34762 0.34816 0.35326 Eigenvalues --- 0.35414 0.35449 0.35482 0.35486 0.35494 Eigenvalues --- 0.35676 0.35853 0.35943 0.36316 0.36399 Eigenvalues --- 0.39178 0.40068 0.40943 0.41652 0.42302 Eigenvalues --- 0.42923 0.43621 0.45116 0.45402 0.46492 Eigenvalues --- 0.46680 0.46779 0.46866 0.47544 0.47588 Eigenvalues --- 0.47888 0.48027 0.50415 0.51238 0.52127 Eigenvalues --- 0.52238 0.53884 0.54226 0.56217 0.59075 Eigenvalues --- 0.62371 0.67443 1.25970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.60221736D-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= 2.17599783D-03 Quartic linear search produced a step of -0.39455. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 0.00000 3.28471 R2 3.24115 0.00000 -0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 -0.00000 0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55173 0.00000 0.00000 -0.00000 0.00000 2.55174 R8 2.54430 -0.00000 -0.00000 0.00000 -0.00000 2.54430 R9 2.73119 0.00000 -0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 -0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R13 2.46523 -0.00000 -0.00000 0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 -0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 -0.00000 -0.00000 0.00000 -0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 -0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 -0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 -0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 0.00000 2.06652 R26 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R27 2.06562 0.00000 0.00000 -0.00000 0.00000 2.06562 R28 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 -0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 -0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 0.00000 2.70114 R33 2.65122 -0.00000 -0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 -0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 -0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 -0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 -0.00000 0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 -0.00000 0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 -0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56392 -0.00000 -0.00000 0.00000 -0.00000 1.56391 A2 1.85864 0.00000 -0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 -0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25978 0.00000 -0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 -0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 0.00000 1.96133 A9 2.01109 -0.00000 -0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 -0.00000 0.00000 2.12119 A11 2.15089 0.00000 -0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A13 2.14605 -0.00000 -0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 -0.00000 0.00000 -0.00000 2.20846 A15 1.96931 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 -0.00000 0.00001 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 -0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00001 -0.00000 1.91207 A20 1.89544 0.00000 -0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 -0.00000 0.00001 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 -0.00000 0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 0.00000 1.92608 A27 1.94652 0.00000 -0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 -0.00000 0.00000 -0.00000 1.92853 A29 1.88419 0.00000 -0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93085 -0.00000 -0.00000 0.00000 0.00000 1.93085 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 -0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 -0.00000 0.00000 -0.00000 1.88950 A39 1.98166 0.00000 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2.09422 A58 2.09633 0.00000 -0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 -0.00000 0.00000 -0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 -0.00000 0.00000 0.00000 2.09257 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 -0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 -0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 -0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09514 -0.00000 -0.00000 0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 -0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 -0.00000 -0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 -0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 0.00000 2.13653 A75 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 A76 2.10038 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.437789D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964447 7.977204 6.694360 2 9 0 -2.005365 10.811624 2.790475 3 9 0 2.380419 9.362844 -0.051223 4 8 0 1.084746 8.431511 4.468641 5 7 0 1.112929 11.206983 5.095351 6 7 0 2.111552 10.935078 5.962637 7 7 0 2.702813 12.624611 4.577909 8 7 0 -0.487061 7.380688 6.491410 9 7 0 3.763388 4.203171 11.978409 10 6 0 3.038005 11.809883 5.611592 11 6 0 1.483577 12.211743 4.279363 12 6 0 -0.111160 10.438705 5.109430 13 6 0 -0.054420 9.196614 4.176826 14 6 0 -1.350920 8.340599 4.375889 15 6 0 -1.363145 7.114385 3.453553 16 6 0 -1.472209 7.893351 5.806945 17 6 0 -2.182740 7.278523 8.051744 18 6 0 -0.862554 7.032614 7.771368 19 6 0 2.980411 4.686079 11.266899 20 6 0 0.125101 6.437946 8.682744 21 6 0 -0.109209 6.369079 10.064288 22 6 0 0.820792 5.793625 10.914433 23 6 0 2.016793 5.278623 10.393135 24 6 0 2.266449 5.349754 9.015746 25 6 0 1.326867 5.924582 8.174065 26 6 0 0.065209 9.648513 2.725259 27 6 0 1.182082 9.293434 1.967005 28 6 0 1.293239 9.720926 0.652486 29 6 0 0.324971 10.502240 0.040655 30 6 0 -0.793878 10.863906 0.784498 31 6 0 -0.902673 10.436151 2.097909 32 1 0 3.987999 11.865109 6.126128 33 1 0 0.841893 12.607218 3.504390 34 1 0 0.914037 7.995894 5.326337 35 1 0 -2.211648 8.972442 4.139693 36 1 0 -2.732921 7.070571 8.958172 37 1 0 -1.018953 6.784478 10.485356 38 1 0 0.632191 5.747623 11.981598 39 1 0 3.191862 4.952305 8.612767 40 1 0 1.515751 5.973406 7.107570 41 1 0 1.958463 8.684657 2.413067 42 1 0 0.446206 10.817715 -0.989482 43 1 0 -1.583696 11.472990 0.358743 44 1 0 -0.939498 11.090522 4.826735 45 1 0 -0.259647 10.114520 6.140917 46 1 0 -0.479587 6.497722 3.633327 47 1 0 -2.255073 6.509390 3.635961 48 1 0 -1.366300 7.421459 2.404879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918749 0.000000 3 F 8.717252 5.423035 0.000000 4 O 4.642864 4.246170 4.793258 0.000000 5 N 5.441811 3.897758 5.612005 2.845488 0.000000 6 N 5.920321 5.198736 6.221794 3.090987 1.350320 7 N 7.628604 5.352456 5.672030 4.495794 2.192064 8 N 2.556260 5.270056 7.413328 2.768826 4.376013 9 N 9.350308 12.703081 13.162328 9.024998 10.171273 10 C 7.203558 5.864367 6.203861 4.066320 2.082285 11 C 6.599124 4.043493 5.260659 3.805922 1.346387 12 C 4.088060 3.017388 5.830762 2.422731 1.445284 13 C 4.036483 2.887285 4.881852 1.402938 2.499595 14 C 2.847953 3.007956 5.879387 2.439126 3.847640 15 C 3.716377 3.810734 5.599401 2.959290 5.057253 16 C 1.738192 4.230798 7.163818 2.935761 4.262565 17 C 1.715142 6.339969 9.530210 4.984423 5.918995 18 C 2.543649 6.355803 8.782926 4.081287 5.337505 19 C 8.190296 11.585767 12.260995 7.989876 9.170479 20 C 3.983502 7.641123 9.482809 4.759610 6.048876 21 C 4.700517 8.731549 10.839024 6.081975 7.041965 22 C 6.074954 9.958221 11.636898 6.969674 7.953082 23 C 6.765799 10.227037 11.220415 6.775621 8.001809 24 C 6.297190 9.318498 9.916039 5.618702 7.141936 25 C 4.981783 7.998124 8.977025 4.480344 6.117843 26 C 5.265534 2.375786 3.626384 2.357950 3.023885 27 C 6.424488 3.625303 2.348207 2.647747 3.667833 28 C 7.594254 4.079388 1.343648 4.033497 4.688276 29 C 7.840145 3.617693 2.351920 4.946942 5.164058 30 C 6.926102 2.344010 3.609401 4.797779 4.726211 31 C 5.605773 1.355196 4.068102 3.686297 3.693439 32 H 7.985937 6.939512 6.856042 4.792258 3.124365 33 H 6.789784 3.441034 5.053257 4.292468 2.136651 34 H 4.112721 4.783496 5.739075 0.977009 3.225524 35 H 2.843155 2.290312 6.229227 3.356639 4.118164 36 H 2.449577 7.250192 10.609899 6.048357 6.842649 37 H 4.424838 8.740830 11.367639 6.583246 7.290791 38 H 6.772128 10.820237 12.685224 7.990781 8.800916 39 H 7.122530 9.759193 9.755819 5.806771 7.470955 40 H 4.925254 7.378612 7.967701 3.632078 5.621532 41 H 6.562393 4.514239 2.590504 2.247855 3.777791 42 H 8.873697 4.505366 2.595797 5.991061 6.133616 43 H 7.366616 2.555099 4.509434 5.767359 5.456922 44 H 4.157065 2.315212 6.148268 3.360972 2.073205 45 H 3.491470 3.841737 6.773298 2.726979 2.042217 46 H 4.211094 4.652756 5.473982 2.623819 5.181772 47 H 3.465760 4.391630 6.574596 3.942372 5.961597 48 H 4.611136 3.471355 4.882553 3.359606 5.264543 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434646 6.429270 0.000000 9 N 9.178052 11.261122 7.633484 0.000000 10 C 1.321678 1.358173 5.728695 9.946085 0.000000 11 C 2.204004 1.321411 5.667068 11.340637 2.086281 12 C 2.432036 3.602658 3.376779 10.053700 3.471245 13 C 3.301940 4.417506 2.973561 10.018723 4.295442 14 C 4.608449 5.901383 2.478530 10.053495 5.729359 15 C 5.741665 6.939653 3.172856 10.364828 6.787854 16 C 4.703157 6.428543 1.304544 8.894711 5.976573 17 C 6.014625 8.032236 2.306602 7.760988 7.331013 18 C 5.229345 7.360738 1.378566 6.863255 6.534623 19 C 8.242578 10.384601 6.487647 1.162970 9.095845 20 C 5.618645 7.859332 2.462813 5.393771 6.839203 21 C 6.527149 8.782910 3.732503 4.832394 7.702844 22 C 7.254026 9.505573 4.877744 3.510052 8.320548 23 C 7.185665 9.394202 5.090326 2.592351 8.158639 24 C 6.367207 8.532782 4.251915 3.511815 7.342809 25 C 5.532740 7.727610 2.870872 4.834555 6.643119 26 C 4.040221 4.387075 4.430792 11.355573 4.673324 27 C 4.418595 4.497353 5.187954 11.523980 4.802081 28 C 5.508313 5.082050 6.537524 12.838372 5.656915 29 C 6.200733 5.544841 7.212193 13.928781 6.332916 30 C 5.937989 5.451321 6.692966 13.799917 6.235306 31 C 4.926520 4.892779 5.367629 12.579604 5.455461 32 H 2.100652 2.150705 6.345835 9.643906 1.081798 33 H 3.232811 2.148434 6.164822 12.287072 3.146260 34 H 3.236931 5.018454 1.923265 8.170288 4.374829 35 H 5.085777 6.138591 3.322417 10.949542 6.146253 36 H 6.883063 8.920833 3.350369 7.716595 8.183169 37 H 6.890758 9.102563 4.073081 5.635880 8.091180 38 H 8.082456 10.314798 5.836248 3.491381 9.116793 39 H 6.632031 8.682368 4.892000 3.495052 7.487129 40 H 5.126796 7.214349 2.524153 5.648953 6.214473 41 H 4.205625 4.556736 4.930903 10.716214 4.600328 42 H 7.149763 6.273196 8.285403 14.930576 7.160726 43 H 6.734079 6.123867 7.453801 14.712518 7.004715 44 H 3.259347 3.960022 4.091297 10.986318 4.117525 45 H 2.515489 4.185657 2.765574 9.230665 3.745524 46 H 5.641792 6.968405 2.991374 9.638889 6.671285 47 H 6.638339 7.928671 3.469670 10.542151 7.746936 48 H 6.090864 6.953599 4.180246 11.327999 6.995655 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386288 1.554271 0.000000 14 C 4.798900 2.545021 1.566301 0.000000 15 C 5.896511 3.919247 2.563506 1.534423 0.000000 16 C 5.451484 2.969479 2.523075 1.504215 2.481358 17 C 7.211754 4.789092 4.819109 3.915590 4.673547 18 C 6.672466 4.387706 4.272787 3.671322 4.347506 19 C 10.377946 8.975797 8.934442 8.921993 9.263450 20 C 7.387282 5.369401 5.286376 4.934341 5.478766 21 C 8.374905 6.411901 6.531474 6.147082 6.769760 22 C 9.255035 7.492888 7.598794 7.345473 7.885349 23 C 9.259086 7.685842 7.634335 7.544829 7.934217 24 C 8.374551 6.841766 6.603023 6.599908 6.872108 25 C 7.397408 5.642448 5.347155 5.237730 5.561927 26 C 3.316196 2.517892 1.524982 2.537841 2.998735 27 C 3.735563 3.585938 2.534091 3.623080 3.665550 28 C 4.403935 4.727779 3.809470 4.770808 4.657940 29 C 4.715021 5.087900 4.353908 5.125969 5.096584 30 C 4.383783 4.399084 3.851566 4.424417 4.637546 31 C 3.688585 3.113801 2.564738 3.127532 3.617172 32 H 3.130946 4.457736 5.221282 6.632462 7.638506 33 H 1.081084 2.861278 3.589954 4.875652 5.919121 34 H 4.381085 2.658083 1.923801 2.480363 3.077326 35 H 4.916021 2.739045 2.169163 1.093557 2.154790 36 H 8.130298 5.747240 5.878409 4.951789 5.672656 37 H 8.615812 6.563387 6.822483 6.313264 7.047948 38 H 10.091289 8.353772 8.560457 8.276657 8.864364 39 H 8.625315 7.299582 6.944787 7.075912 7.213887 40 H 6.849572 5.155414 4.630741 4.613403 4.789751 41 H 4.018572 3.824971 2.724820 3.863037 3.818565 42 H 5.547989 6.136044 5.437770 6.176810 6.060443 43 H 5.032413 5.080072 4.700886 5.099364 5.350133 44 H 2.725444 1.091295 2.189208 2.816843 4.227856 45 H 3.301902 1.091380 2.177687 2.730017 4.176175 46 H 6.076299 4.224448 2.785709 2.169519 1.092367 47 H 6.848963 4.712429 3.515193 2.172168 1.093082 48 H 5.880673 4.241904 2.830549 2.174842 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611816 5.700292 0.000000 20 C 3.597197 2.535914 1.469591 4.230802 0.000000 21 C 4.722938 3.029348 2.503055 3.718133 1.402964 22 C 5.979393 4.406939 3.774600 2.452518 2.424783 23 C 6.327961 5.207475 4.270923 1.429381 2.801423 24 C 5.544715 4.944162 3.764459 2.453139 2.424959 25 C 4.161026 3.763703 2.486657 3.719370 1.402333 26 C 3.865363 6.248325 5.759070 10.299696 6.767787 27 C 4.873461 7.239195 6.556102 10.533267 7.373748 28 C 6.128310 8.532103 7.909043 11.868530 8.753716 29 C 6.579229 8.992137 8.556428 12.919274 9.552180 30 C 5.874462 8.221726 7.968682 12.739370 9.100326 31 C 4.532896 6.859835 6.616178 11.498349 7.771873 32 H 6.759483 7.926083 7.041853 8.887138 7.135290 33 H 5.733879 7.630323 7.224158 11.294877 8.086350 34 H 2.436324 4.187182 3.172123 7.107394 3.783529 35 H 2.119182 4.263137 4.332673 9.804460 5.702927 36 H 3.492362 1.080534 2.215449 6.607434 2.940129 37 H 4.829345 2.742435 2.729792 4.583557 2.162951 38 H 6.867240 5.070625 4.648816 2.674286 3.408243 39 H 6.186756 5.883229 4.633996 2.675819 3.408379 40 H 3.782291 4.034059 2.686798 4.593741 2.151947 41 H 4.890203 7.135927 6.276845 9.768487 6.907805 42 H 7.643536 10.058878 9.632879 13.936931 10.622497 43 H 6.519903 8.782634 8.670871 13.633821 9.877279 44 H 3.386221 5.145645 5.014320 9.892334 6.135848 45 H 2.552535 3.923318 3.538363 8.138896 4.486213 46 H 2.767253 4.799249 4.190007 8.574675 5.085846 47 H 2.690984 4.482849 4.394822 9.432177 5.580353 48 H 3.436270 5.707372 5.404088 10.242636 6.527110 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040301 9.082600 9.038857 7.930637 6.719295 27 C 8.705473 9.614346 9.370972 8.149430 7.063831 28 C 10.088794 10.997930 10.730230 9.486749 8.425409 29 C 10.851025 11.859846 11.718459 10.529469 9.386752 30 C 10.333767 11.442487 11.463908 10.369423 9.137844 31 C 8.979635 10.112096 10.194810 9.152663 7.889536 32 H 7.905856 8.355955 8.091650 7.332358 6.823894 33 H 9.102265 10.066491 10.126377 9.223622 8.166927 34 H 5.112899 6.007121 5.854236 4.737385 3.545464 35 H 6.804305 8.074508 8.404139 7.546729 6.171442 36 H 2.932481 4.252813 5.275413 5.287554 4.290686 37 H 1.085121 2.133203 3.389965 3.874539 3.403580 38 H 2.147547 1.084678 2.158773 3.409600 3.874428 39 H 3.874433 3.409907 2.158004 1.084780 2.148485 40 H 3.396945 3.873951 3.395394 2.143275 1.084192 41 H 8.257018 9.051276 8.676748 7.403500 6.419192 42 H 11.928314 12.926137 12.755872 11.546276 10.425398 43 H 11.064430 12.225356 12.329749 11.281016 10.016759 44 H 7.100236 8.259286 8.573368 7.796302 6.559570 45 H 5.426214 6.528701 6.830040 6.111367 4.919990 46 H 6.442901 7.429754 7.308428 6.150527 4.920373 47 H 6.778480 7.934067 8.088450 7.122570 5.810910 48 H 7.832900 8.935644 8.935844 7.822557 6.540436 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829033 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383252 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645130 5.637818 6.466840 7.232439 7.238907 33 H 3.156616 3.668848 4.082616 4.086026 3.621146 34 H 3.196445 3.611172 4.996440 5.879388 5.636557 35 H 2.764376 4.042401 5.000507 5.057355 4.104272 36 H 7.302363 8.315333 9.603060 10.032406 9.217279 37 H 8.342494 9.148864 10.519235 11.167797 10.526113 38 H 10.060726 10.638008 12.023847 12.856395 12.392945 39 H 8.154328 8.188453 9.471567 10.606693 10.588435 40 H 5.900434 6.128566 7.467364 8.477593 8.320615 41 H 2.147298 1.082750 2.148493 3.405913 3.869980 42 H 3.912991 3.406724 2.148597 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988569 4.928008 4.985130 4.051202 45 H 3.462573 4.491581 5.717451 6.140464 5.434907 46 H 3.323984 3.654282 4.734699 5.439740 5.222851 47 H 4.008388 4.727615 5.639646 5.960345 5.406269 48 H 2.666765 3.192221 3.928305 4.235702 3.847564 31 32 33 34 35 31 C 0.000000 32 H 6.495163 0.000000 33 H 3.120134 4.161997 0.000000 34 H 4.435994 5.005969 4.958730 0.000000 35 H 2.832797 7.123838 4.789502 3.483056 0.000000 36 H 7.857489 8.728048 8.554384 5.229412 5.206397 37 H 9.148634 8.359740 9.279060 5.640874 6.817415 38 H 11.046511 9.108875 10.906928 7.030409 8.943285 39 H 9.448870 7.389456 9.498187 5.025190 8.085036 40 H 7.131730 6.464317 7.579212 2.761396 5.629921 41 H 3.369445 5.293498 4.221872 3.170546 4.522597 42 H 3.390731 8.017060 4.853223 6.933334 6.064459 43 H 2.136240 8.028715 4.130986 6.557885 4.576313 44 H 2.806429 5.154477 2.687438 3.641691 2.564499 45 H 4.106439 4.594266 3.791861 2.555318 3.019859 46 H 4.248262 7.415000 6.252110 2.655746 3.062789 47 H 4.428774 8.594219 6.840469 3.887200 2.514409 48 H 3.065543 7.890643 5.742573 3.750311 2.475831 36 37 38 39 40 36 H 0.000000 37 H 2.313402 0.000000 38 H 4.713308 2.457658 0.000000 39 H 6.301540 4.959275 4.305052 0.000000 40 H 4.762322 4.300233 4.958609 2.473381 0.000000 41 H 8.212962 8.811217 10.096631 7.340845 5.439231 42 H 11.095213 12.250944 13.928006 11.582092 9.495974 43 H 9.728935 11.173602 13.144608 11.552237 9.241139 44 H 6.036980 7.111141 9.066909 8.311430 6.116807 45 H 4.829040 5.526290 7.347021 6.683668 4.608175 46 H 5.810304 6.879204 8.455313 6.376729 4.040624 47 H 5.373005 6.965477 8.863759 7.540703 5.153490 48 H 6.703463 8.112984 9.925182 8.087733 5.702489 41 42 43 44 45 41 H 0.000000 42 H 4.291177 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985230 4.530366 0.000000 45 H 4.567427 7.199674 6.085398 1.772527 0.000000 46 H 3.495112 6.394514 6.057660 4.767551 4.406541 47 H 4.897054 6.874104 5.985669 4.912784 4.822187 48 H 3.556654 5.132390 4.544099 4.416964 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297520 0.0722156 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585486689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000038 0.000005 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2221 1099. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000613 0.000000236 -0.000000221 2 9 0.000000344 0.000000527 0.000000263 3 9 0.000000535 0.000000847 0.000000032 4 8 0.000000202 -0.000000151 0.000000293 5 7 -0.000000014 0.000000614 -0.000000141 6 7 0.000000100 0.000000501 0.000001104 7 7 0.000000207 0.000000654 0.000001265 8 7 -0.000000820 0.000000148 -0.000000428 9 7 -0.000000395 -0.000001110 -0.000000715 10 6 0.000000496 -0.000001196 0.000000185 11 6 -0.000000000 -0.000000425 0.000000895 12 6 -0.000000077 -0.000000948 0.000000449 13 6 -0.000000214 0.000001453 -0.000000469 14 6 -0.000000245 0.000000020 -0.000000031 15 6 0.000000474 0.000000370 -0.000000277 16 6 0.000001349 -0.000000214 0.000000008 17 6 -0.000000112 -0.000000409 -0.000000388 18 6 -0.000000029 -0.000000467 -0.000000368 19 6 -0.000000117 -0.000001664 -0.000000154 20 6 -0.000000196 -0.000000608 -0.000000054 21 6 -0.000000397 -0.000000627 -0.000000931 22 6 0.000000092 -0.000001178 -0.000000390 23 6 -0.000000686 -0.000000584 -0.000000595 24 6 -0.000000173 -0.000000734 -0.000000546 25 6 -0.000000438 -0.000000513 -0.000000424 26 6 -0.000000221 0.000000278 0.000000304 27 6 0.000000365 0.000000651 -0.000000077 28 6 -0.000000209 0.000000814 0.000000792 29 6 0.000000211 0.000001023 0.000000238 30 6 0.000000428 0.000000858 0.000000088 31 6 0.000000129 0.000000773 0.000000574 32 1 0.000000140 -0.000000195 0.000000699 33 1 0.000000126 0.000000388 0.000000669 34 1 -0.000000016 -0.000000234 0.000000157 35 1 0.000000006 0.000000158 -0.000000088 36 1 -0.000000016 -0.000000573 -0.000000330 37 1 -0.000000252 -0.000000801 -0.000000409 38 1 -0.000000254 -0.000001176 -0.000000490 39 1 -0.000000309 -0.000000679 -0.000000408 40 1 -0.000000318 -0.000000261 -0.000000429 41 1 0.000000153 0.000000483 -0.000000076 42 1 0.000000302 0.000001123 0.000000437 43 1 0.000000312 0.000000977 0.000000482 44 1 0.000000287 0.000000339 0.000000171 45 1 0.000000116 0.000000075 0.000000406 46 1 -0.000000156 0.000000336 -0.000000447 47 1 -0.000000180 0.000000412 -0.000000446 48 1 0.000000082 0.000000688 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001664 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000692 RMS 0.000000149 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= -1.27D-10 DEPred=-1.44D-10 R= 8.86D-01 Trust test= 8.86D-01 RLast= 1.11D-04 DXMaxT set to 6.68D-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 --- 0.00230 0.00259 0.00311 0.00374 0.00747 Eigenvalues --- 0.00869 0.00950 0.01255 0.01393 0.01625 Eigenvalues --- 0.01792 0.01874 0.02047 0.02066 0.02068 Eigenvalues --- 0.02129 0.02138 0.02166 0.02173 0.02175 Eigenvalues --- 0.02186 0.02202 0.02208 0.02210 0.02228 Eigenvalues --- 0.02235 0.02253 0.02260 0.02287 0.02408 Eigenvalues --- 0.02422 0.02485 0.03084 0.04461 0.04634 Eigenvalues --- 0.04840 0.05145 0.05428 0.05541 0.05611 Eigenvalues --- 0.05736 0.05869 0.06071 0.06623 0.07060 Eigenvalues --- 0.07415 0.08436 0.08641 0.09700 0.12707 Eigenvalues --- 0.15168 0.15422 0.15737 0.15858 0.15931 Eigenvalues --- 0.15997 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16043 0.16192 0.16865 0.18433 Eigenvalues --- 0.19121 0.19406 0.20471 0.21893 0.22030 Eigenvalues --- 0.22259 0.22653 0.22919 0.23322 0.23692 Eigenvalues --- 0.24069 0.24348 0.24656 0.24944 0.24997 Eigenvalues --- 0.25050 0.25164 0.25392 0.25814 0.26844 Eigenvalues --- 0.27384 0.27737 0.29133 0.29371 0.30864 Eigenvalues --- 0.31910 0.33455 0.34105 0.34459 0.34536 Eigenvalues --- 0.34597 0.34635 0.34752 0.34816 0.35324 Eigenvalues --- 0.35415 0.35449 0.35472 0.35486 0.35495 Eigenvalues --- 0.35674 0.35866 0.35948 0.36270 0.36353 Eigenvalues --- 0.39228 0.39995 0.41145 0.41687 0.42315 Eigenvalues --- 0.42907 0.43750 0.45356 0.45529 0.46465 Eigenvalues --- 0.46660 0.46788 0.46838 0.47490 0.47544 Eigenvalues --- 0.47889 0.48014 0.50560 0.51150 0.52158 Eigenvalues --- 0.52436 0.53892 0.54184 0.56150 0.59316 Eigenvalues --- 0.62847 0.67255 1.26010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.59831020D-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= 2.29520684D-03 Quartic linear search produced a step of -0.13538. Iteration 1 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 -0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 -0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 -0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 -0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 -0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 -0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 -0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 -0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 -0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 -0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 -0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 -0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 -0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 -0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 -0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 -0.00000 0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 0.00000 2.05058 R37 2.65061 -0.00000 -0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 -0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 -0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 -0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 -0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.040584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977242 6.694367 2 9 0 -2.005367 10.811612 2.790474 3 9 0 2.380427 9.362864 -0.051224 4 8 0 1.084756 8.431519 4.468643 5 7 0 1.112914 11.206996 5.095349 6 7 0 2.111552 10.935084 5.962616 7 7 0 2.702778 12.624649 4.577912 8 7 0 -0.487055 7.380676 6.491408 9 7 0 3.763370 4.203131 11.978408 10 6 0 3.037994 11.809901 5.611571 11 6 0 1.483540 12.211775 4.279376 12 6 0 -0.111167 10.438704 5.109427 13 6 0 -0.054414 9.196615 4.176824 14 6 0 -1.350907 8.340588 4.375885 15 6 0 -1.363113 7.114367 3.453558 16 6 0 -1.472197 7.893351 5.806944 17 6 0 -2.182728 7.278558 8.051753 18 6 0 -0.862548 7.032621 7.771372 19 6 0 2.980394 4.686044 11.266899 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109194 6.369109 10.064295 22 6 0 0.820802 5.793645 10.914440 23 6 0 2.016782 5.278599 10.393136 24 6 0 2.266422 5.349696 9.015743 25 6 0 1.326846 5.924536 8.174063 26 6 0 0.065214 9.648513 2.725257 27 6 0 1.182089 9.293443 1.967003 28 6 0 1.293243 9.720937 0.652484 29 6 0 0.324970 10.502243 0.040652 30 6 0 -0.793881 10.863902 0.784495 31 6 0 -0.902673 10.436147 2.097907 32 1 0 3.987995 11.865125 6.126094 33 1 0 0.841841 12.607262 3.504421 34 1 0 0.914047 7.995897 5.326336 35 1 0 -2.211642 8.972418 4.139679 36 1 0 -2.732905 7.070623 8.958186 37 1 0 -1.018921 6.784542 10.485367 38 1 0 0.632214 5.747669 11.981608 39 1 0 3.191819 4.952214 8.612760 40 1 0 1.515716 5.973336 7.107565 41 1 0 1.958475 8.684671 2.413063 42 1 0 0.446203 10.817720 -0.989485 43 1 0 -1.583703 11.472981 0.358742 44 1 0 -0.939509 11.090514 4.826728 45 1 0 -0.259654 10.114521 6.140915 46 1 0 -0.479557 6.497707 3.633350 47 1 0 -2.255043 6.509371 3.635956 48 1 0 -1.366253 7.421434 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642857 4.246169 4.793263 0.000000 5 N 5.441775 3.897750 5.612007 2.845492 0.000000 6 N 5.920294 5.198726 6.221772 3.090971 1.350321 7 N 7.628566 5.352444 5.672041 4.495806 2.192064 8 N 2.556261 5.270058 7.413337 2.768833 4.376027 9 N 9.350309 12.703089 13.162349 9.025010 10.171310 10 C 7.203528 5.864355 6.203840 4.066311 2.082285 11 C 6.599083 4.043484 5.260685 3.805941 1.346386 12 C 4.088024 3.017383 5.830763 2.422732 1.445284 13 C 4.036470 2.887282 4.881852 1.402939 2.499595 14 C 2.847953 3.007958 5.879388 2.439124 3.847641 15 C 3.716398 3.810747 5.599404 2.959282 5.057252 16 C 1.738193 4.230793 7.163820 2.935759 4.262560 17 C 1.715142 6.339952 9.530213 4.984420 5.918971 18 C 2.543650 6.355797 8.782934 4.081290 5.337505 19 C 8.190297 11.585775 12.261016 7.989888 9.170514 20 C 3.983503 7.641123 9.482822 4.759617 6.048890 21 C 4.700519 8.731539 10.839027 6.081971 7.041955 22 C 6.074956 9.958215 11.636905 6.969673 7.953083 23 C 6.765799 10.227043 11.220434 6.775633 8.001839 24 C 6.297190 9.318513 9.916068 5.618726 7.141991 25 C 4.981782 7.998137 8.977053 4.480369 6.117895 26 C 5.265522 2.375785 3.626384 2.357952 3.023884 27 C 6.424483 3.625302 2.348207 2.647752 3.667835 28 C 7.594248 4.079387 1.343648 4.033501 4.688276 29 C 7.840135 3.617692 2.351920 4.946946 5.164057 30 C 6.926087 2.344010 3.609401 4.797782 4.726207 31 C 5.605756 1.355196 4.068102 3.686298 3.693434 32 H 7.985911 6.939498 6.856008 4.792243 3.124365 33 H 6.789738 3.441028 5.053314 4.292501 2.136650 34 H 4.112717 4.783496 5.739079 0.977008 3.225532 35 H 2.843149 2.290314 6.229223 3.356639 4.118169 36 H 2.449579 7.250172 10.609902 6.048352 6.842618 37 H 4.424841 8.740809 11.367632 6.583233 7.290756 38 H 6.772131 10.820226 12.685225 7.990775 8.800903 39 H 7.122530 9.759216 9.755860 5.806805 7.471033 40 H 4.925250 7.378633 7.967740 3.632120 5.621607 41 H 6.562394 4.514240 2.590502 2.247862 3.777797 42 H 8.873687 4.505365 2.595797 5.991065 6.133615 43 H 7.366597 2.555098 4.509434 5.767361 5.456916 44 H 4.157024 2.315204 6.148265 3.360971 2.073202 45 H 3.491430 3.841732 6.773301 2.726981 2.042218 46 H 4.211110 4.652774 5.474004 2.623817 5.181776 47 H 3.465798 4.391635 6.574595 3.942369 5.961597 48 H 4.611158 3.471376 4.882542 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434659 6.429289 0.000000 9 N 9.178096 11.261179 7.633483 0.000000 10 C 1.321678 1.358174 5.728710 9.946141 0.000000 11 C 2.204004 1.321411 5.667085 11.340683 2.086281 12 C 2.432037 3.602658 3.376789 10.053721 3.471245 13 C 3.301929 4.417510 2.973569 10.018736 4.295433 14 C 4.608443 5.901386 2.478529 10.053493 5.729354 15 C 5.741650 6.939657 3.172843 10.364805 6.787842 16 C 4.703151 6.428539 1.304543 8.894709 5.976567 17 C 6.014609 8.032212 2.306602 7.760989 7.330995 18 C 5.229349 7.360741 1.378566 6.863256 6.534629 19 C 8.242621 10.384655 6.487647 1.162970 9.095899 20 C 5.618664 7.859353 2.462813 5.393771 6.839225 21 C 6.527144 8.782902 3.732502 4.832395 7.702841 22 C 7.254033 9.505579 4.877742 3.510052 8.320558 23 C 7.185702 9.394247 5.090326 2.592351 8.158685 24 C 6.367270 8.532859 4.251915 3.511815 7.342884 25 C 5.532798 7.727678 2.870872 4.834555 6.643185 26 C 4.040204 4.387078 4.430799 11.355586 4.673309 27 C 4.418575 4.497362 5.187963 11.523997 4.802063 28 C 5.508292 5.082058 6.537531 12.838390 5.656895 29 C 6.200716 5.544844 7.212199 13.928798 6.332898 30 C 5.937974 5.451317 6.692971 13.799931 6.235290 31 C 4.926506 4.892774 5.367633 12.579616 5.455446 32 H 2.100652 2.150704 6.345850 9.643971 1.081798 33 H 3.232811 2.148434 6.164841 12.287115 3.146260 34 H 3.236925 5.018470 1.923273 8.170298 4.374829 35 H 5.085780 6.138596 3.322419 10.949544 6.146255 36 H 6.883042 8.920799 3.350368 7.716594 8.183145 37 H 6.890728 9.102522 4.073078 5.635881 8.091148 38 H 8.082449 10.314786 5.836246 3.491381 9.116787 39 H 6.632117 8.682478 4.892001 3.495051 7.487234 40 H 5.126877 7.214446 2.524153 5.648954 6.214565 41 H 4.205605 4.556751 4.930915 10.716234 4.600312 42 H 7.149746 6.273199 8.285409 14.930593 7.160708 43 H 6.734066 6.123859 7.453804 14.712530 7.004699 44 H 3.259351 3.960016 4.091305 10.986339 4.117526 45 H 2.515499 4.185657 2.765586 9.230687 3.745531 46 H 5.641776 6.968419 2.991352 9.638854 6.671276 47 H 6.638330 7.928675 3.469662 10.542131 7.746928 48 H 6.090840 6.953597 4.180233 11.327970 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386298 1.554270 0.000000 14 C 4.798906 2.545021 1.566302 0.000000 15 C 5.896523 3.919246 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789068 4.819101 3.915589 4.673556 18 C 6.672466 4.387702 4.272789 3.671322 4.347501 19 C 10.377990 8.975818 8.934454 8.921991 9.263428 20 C 7.387298 5.369407 5.286383 4.934341 5.478755 21 C 8.374893 6.411889 6.531470 6.147079 6.769754 22 C 9.255036 7.492884 7.598794 7.345471 7.885338 23 C 9.259122 7.685860 7.634346 7.544827 7.934197 24 C 8.374617 6.841801 6.603045 6.599908 6.872081 25 C 7.397467 5.642481 5.347177 5.237731 5.561901 26 C 3.316210 2.517892 1.524982 2.537842 2.998739 27 C 3.735586 3.585940 2.534092 3.623081 3.665552 28 C 4.403957 4.727780 3.809470 4.770808 4.657945 29 C 4.715036 5.087901 4.353908 5.125970 5.096593 30 C 4.383789 4.399083 3.851565 4.424418 4.637557 31 C 3.688588 3.113799 2.564737 3.127533 3.617183 32 H 3.130946 4.457737 5.221271 6.632455 7.638488 33 H 1.081084 2.861278 3.589974 4.875664 5.919147 34 H 4.381105 2.658086 1.923803 2.480360 3.077313 35 H 4.916027 2.739051 2.169164 1.093557 2.154789 36 H 8.130260 5.747210 5.878399 4.951789 5.672669 37 H 8.615770 6.563356 6.822469 6.313261 7.047949 38 H 10.091273 8.353759 8.560452 8.276655 8.864357 39 H 8.625408 7.299632 6.944818 7.075913 7.213853 40 H 6.849658 5.155465 4.630775 4.613403 4.789715 41 H 4.018601 3.824975 2.724823 3.863040 3.818564 42 H 5.548005 6.136045 5.437770 6.176810 6.060452 43 H 5.032412 5.080069 4.700885 5.099365 5.350146 44 H 2.725433 1.091295 2.189206 2.816843 4.227858 45 H 3.301898 1.091380 2.177688 2.730019 4.176174 46 H 6.076321 4.224449 2.785716 2.169520 1.092367 47 H 6.848971 4.712428 3.515193 2.172167 1.093082 48 H 5.880682 4.241901 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544714 4.944160 3.764459 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248319 5.759072 10.299710 6.767794 27 C 4.873463 7.239194 6.556108 10.533285 7.373759 28 C 6.128310 8.532102 7.909048 11.868548 8.753727 29 C 6.579229 8.992132 8.556431 12.919290 9.552188 30 C 5.874460 8.221717 7.968681 12.739383 9.100331 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759478 7.926070 7.041861 8.887200 7.135316 33 H 5.733876 7.630290 7.224156 11.294918 8.086364 34 H 2.436322 4.187181 3.172127 7.107405 3.783537 35 H 2.119182 4.263135 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742440 2.729792 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890207 7.135933 6.276856 9.768508 6.907821 42 H 7.643535 10.058873 9.632882 13.936948 10.622506 43 H 6.519899 8.782621 8.670868 13.633832 9.877281 44 H 3.386212 5.145619 5.014315 9.892355 6.135854 45 H 2.552527 3.923290 3.538358 8.138918 4.486221 46 H 2.767249 4.799250 4.189993 8.574641 5.085823 47 H 2.690991 4.482872 4.394826 9.432158 5.580348 48 H 3.436271 5.707381 5.404083 10.242610 6.527096 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040298 9.082601 9.038868 7.930659 6.719316 27 C 8.705474 9.614351 9.370987 8.149457 7.063857 28 C 10.088794 10.997934 10.730246 9.486776 8.425434 29 C 10.851024 11.859849 11.718473 10.529493 9.386774 30 C 10.333762 11.442486 11.463919 10.369444 9.137863 31 C 8.979629 10.112094 10.194820 9.152682 7.889554 32 H 7.905857 8.355970 8.091703 7.332441 6.823964 33 H 9.102250 10.066489 10.126410 9.223685 8.166983 34 H 5.112897 6.007122 5.854246 4.737406 3.545488 35 H 6.804306 8.074509 8.404142 7.546732 6.171445 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158004 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257023 9.051284 8.676768 7.403531 6.419223 42 H 11.928313 12.926139 12.755887 11.546301 10.425420 43 H 11.064422 12.225353 12.329758 11.281035 10.016775 44 H 7.100225 8.259283 8.573385 7.796335 6.559600 45 H 5.426201 6.528698 6.830058 6.111404 4.920025 46 H 6.442885 7.429732 7.308396 6.150487 4.920335 47 H 6.778486 7.934066 8.088434 7.122541 5.810884 48 H 7.832892 8.935630 8.935820 7.822526 6.540408 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645110 5.637791 6.466810 7.232413 7.238885 33 H 3.156650 3.668899 4.082668 4.086068 3.621172 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302355 8.315332 9.603058 10.032399 9.217267 37 H 8.342480 9.148855 10.519225 11.167784 10.526098 38 H 10.060721 10.638006 12.023845 12.856391 12.392938 39 H 8.154359 8.188490 9.471605 10.606728 10.588465 40 H 5.900467 6.128604 7.467400 8.477625 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988567 4.928005 4.985127 4.051198 45 H 3.462574 4.491584 5.717453 6.140466 5.434906 46 H 3.324001 3.654301 4.734721 5.439765 5.222876 47 H 4.008388 4.727614 5.639645 5.960344 5.406271 48 H 2.666762 3.192210 3.928299 4.235706 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495145 0.000000 33 H 3.120153 4.161997 0.000000 34 H 4.435994 5.005965 4.958757 0.000000 35 H 2.832796 7.123840 4.789509 3.483056 0.000000 36 H 7.857476 8.728029 8.554340 5.229410 5.206395 37 H 9.148618 8.359712 9.279014 5.640864 6.817414 38 H 11.046503 9.108873 10.906908 7.030405 8.943286 39 H 9.448899 7.389569 9.498278 5.025219 8.085040 40 H 7.131757 6.464412 7.579296 2.761437 5.629923 41 H 3.369445 5.293471 4.221925 3.170552 4.522596 42 H 3.390731 8.017032 4.853265 6.933337 6.064454 43 H 2.136240 8.028695 4.130999 6.557886 4.576309 44 H 2.806424 5.154480 2.687420 3.641694 2.564506 45 H 4.106437 4.594274 3.791853 2.555324 3.019867 46 H 4.248284 7.414982 6.252149 2.655732 3.062789 47 H 4.428777 8.594207 6.840487 3.887194 2.514402 48 H 3.065556 7.890613 5.742602 3.750290 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959276 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212968 8.811213 10.096633 7.340887 5.439276 42 H 11.095207 12.250932 13.928003 11.582127 9.496006 43 H 9.728919 11.173584 13.144599 11.552265 9.241164 44 H 6.036949 7.111111 9.066897 8.311476 6.116851 45 H 4.829006 5.526256 7.347008 6.683719 4.608228 46 H 5.810309 6.879195 8.455295 6.376682 4.040576 47 H 5.373033 6.965496 8.863766 7.540664 5.153448 48 H 6.703477 8.112984 9.925172 8.087696 5.702452 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985227 4.530360 0.000000 45 H 4.567433 7.199675 6.085396 1.772527 0.000000 46 H 3.495127 6.394540 6.057684 4.767555 4.406538 47 H 4.897053 6.874103 5.985670 4.912783 4.822188 48 H 3.556635 5.132395 4.544117 4.416967 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2581298818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000011 0.000012 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3052 2483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 0.000000029 -0.000000107 -0.000000264 2 9 0.000000211 0.000000582 0.000000249 3 9 0.000000240 0.000000896 0.000000188 4 8 0.000000147 0.000000308 -0.000000288 5 7 0.000000130 0.000000142 0.000000528 6 7 -0.000000025 -0.000000063 0.000000406 7 7 0.000000354 0.000000059 0.000000915 8 7 -0.000000086 -0.000000109 -0.000000268 9 7 -0.000000462 -0.000001254 -0.000000698 10 6 0.000000191 -0.000000114 0.000000670 11 6 0.000000160 -0.000000086 0.000000724 12 6 0.000000045 0.000000088 0.000000354 13 6 -0.000000031 0.000000445 -0.000000116 14 6 0.000000086 0.000000159 -0.000000125 15 6 0.000000095 0.000000404 -0.000000254 16 6 -0.000000257 0.000000020 -0.000000104 17 6 -0.000000151 -0.000000336 -0.000000248 18 6 -0.000000108 -0.000000334 -0.000000402 19 6 -0.000000300 -0.000001196 -0.000000460 20 6 -0.000000120 -0.000000613 -0.000000332 21 6 -0.000000270 -0.000000739 -0.000000503 22 6 -0.000000224 -0.000001052 -0.000000490 23 6 -0.000000359 -0.000000904 -0.000000568 24 6 -0.000000256 -0.000000696 -0.000000422 25 6 -0.000000352 -0.000000494 -0.000000417 26 6 0.000000184 0.000000442 0.000000230 27 6 0.000000088 0.000000606 0.000000233 28 6 0.000000236 0.000000744 0.000000332 29 6 0.000000308 0.000000996 0.000000317 30 6 0.000000219 0.000000888 0.000000399 31 6 0.000000172 0.000000610 0.000000355 32 1 0.000000107 -0.000000238 0.000000719 33 1 0.000000208 0.000000316 0.000000696 34 1 -0.000000066 -0.000000243 0.000000230 35 1 0.000000072 0.000000279 0.000000009 36 1 -0.000000180 -0.000000516 -0.000000375 37 1 -0.000000269 -0.000000833 -0.000000369 38 1 -0.000000325 -0.000001188 -0.000000485 39 1 -0.000000269 -0.000000661 -0.000000498 40 1 -0.000000179 -0.000000312 -0.000000428 41 1 0.000000130 0.000000456 0.000000079 42 1 0.000000331 0.000001129 0.000000397 43 1 0.000000302 0.000000990 0.000000437 44 1 0.000000149 0.000000175 0.000000448 45 1 0.000000117 -0.000000070 0.000000288 46 1 -0.000000045 0.000000366 -0.000000419 47 1 -0.000000054 0.000000420 -0.000000448 48 1 0.000000075 0.000000638 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000056 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= -8.59D-11 DEPred=-4.04D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.21D-04 DXMaxT set to 6.68D-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 --- 0.00226 0.00283 0.00306 0.00382 0.00714 Eigenvalues --- 0.00832 0.00949 0.01255 0.01410 0.01620 Eigenvalues --- 0.01792 0.01876 0.02049 0.02059 0.02067 Eigenvalues --- 0.02129 0.02138 0.02171 0.02173 0.02177 Eigenvalues --- 0.02186 0.02202 0.02209 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02292 0.02412 Eigenvalues --- 0.02423 0.02488 0.03090 0.04479 0.04610 Eigenvalues --- 0.04841 0.05125 0.05383 0.05535 0.05573 Eigenvalues --- 0.05616 0.05887 0.06145 0.06621 0.07076 Eigenvalues --- 0.07453 0.08428 0.08679 0.09728 0.12750 Eigenvalues --- 0.15068 0.15411 0.15742 0.15871 0.15934 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16011 Eigenvalues --- 0.16016 0.16045 0.16152 0.16857 0.18396 Eigenvalues --- 0.19078 0.19535 0.20678 0.21882 0.22012 Eigenvalues --- 0.22333 0.22739 0.22958 0.23361 0.23708 Eigenvalues --- 0.24085 0.24372 0.24663 0.24940 0.25005 Eigenvalues --- 0.25079 0.25278 0.25410 0.25805 0.26860 Eigenvalues --- 0.27499 0.27833 0.29193 0.29465 0.30880 Eigenvalues --- 0.31979 0.33392 0.34133 0.34456 0.34537 Eigenvalues --- 0.34584 0.34639 0.34747 0.34814 0.35325 Eigenvalues --- 0.35415 0.35449 0.35468 0.35488 0.35493 Eigenvalues --- 0.35681 0.35858 0.35956 0.36308 0.36368 Eigenvalues --- 0.39205 0.39959 0.41096 0.41690 0.42313 Eigenvalues --- 0.42969 0.43766 0.45374 0.45622 0.46507 Eigenvalues --- 0.46661 0.46794 0.46859 0.47441 0.47545 Eigenvalues --- 0.47887 0.48006 0.50086 0.51151 0.52151 Eigenvalues --- 0.52982 0.54097 0.54584 0.56258 0.59309 Eigenvalues --- 0.63256 0.67148 1.26135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.41189304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26253120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 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D84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11620 0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.658278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964435 7.977234 6.694367 2 9 0 -2.005370 10.811618 2.790472 3 9 0 2.380419 9.362853 -0.051226 4 8 0 1.084751 8.431524 4.468644 5 7 0 1.112919 11.206993 5.095352 6 7 0 2.111539 10.935088 5.962641 7 7 0 2.702806 12.624618 4.577913 8 7 0 -0.487057 7.380683 6.491409 9 7 0 3.763380 4.203144 11.978403 10 6 0 3.037995 11.809889 5.611596 11 6 0 1.483569 12.211751 4.279365 12 6 0 -0.111169 10.438711 5.109425 13 6 0 -0.054419 9.196620 4.176824 14 6 0 -1.350912 8.340593 4.375887 15 6 0 -1.363120 7.114373 3.453560 16 6 0 -1.472201 7.893355 5.806945 17 6 0 -2.182731 7.278551 8.051751 18 6 0 -0.862549 7.032622 7.771372 19 6 0 2.980403 4.686055 11.266896 20 6 0 0.125101 6.437946 8.682746 21 6 0 -0.109203 6.369089 10.064291 22 6 0 0.820796 5.793627 10.914435 23 6 0 2.016788 5.278607 10.393133 24 6 0 2.266437 5.349727 9.015743 25 6 0 1.326858 5.924564 8.174064 26 6 0 0.065208 9.648515 2.725257 27 6 0 1.182082 9.293440 1.967003 28 6 0 1.293237 9.720930 0.652483 29 6 0 0.324966 10.502238 0.040650 30 6 0 -0.793885 10.863902 0.784493 31 6 0 -0.902677 10.436149 2.097906 32 1 0 3.987988 11.865114 6.126134 33 1 0 0.841888 12.607227 3.504390 34 1 0 0.914042 7.995901 5.326336 35 1 0 -2.211647 8.972423 4.139683 36 1 0 -2.732909 7.070611 8.958183 37 1 0 -1.018939 6.784502 10.485362 38 1 0 0.632200 5.747633 11.981601 39 1 0 3.191843 4.952265 8.612761 40 1 0 1.515736 5.973381 7.107568 41 1 0 1.958467 8.684667 2.413063 42 1 0 0.446198 10.817712 -0.989488 43 1 0 -1.583705 11.472981 0.358739 44 1 0 -0.939505 11.090527 4.826721 45 1 0 -0.259662 10.114530 6.140913 46 1 0 -0.479566 6.497712 3.633351 47 1 0 -2.255051 6.509379 3.635959 48 1 0 -1.366261 7.421440 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918733 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642858 4.246169 4.793261 0.000000 5 N 5.441783 3.897758 5.612011 2.845485 0.000000 6 N 5.920290 5.198734 6.221801 3.090979 1.350320 7 N 7.628576 5.352460 5.672034 4.495785 2.192064 8 N 2.556261 5.270060 7.413332 2.768831 4.376019 9 N 9.350310 12.703090 13.162338 9.025006 10.171295 10 C 7.203527 5.864368 6.203865 4.066307 2.082285 11 C 6.599099 4.043497 5.260663 3.805916 1.346386 12 C 4.088036 3.017383 5.830764 2.422731 1.445284 13 C 4.036473 2.887282 4.881852 1.402939 2.499594 14 C 2.847952 3.007959 5.879386 2.439124 3.847640 15 C 3.716392 3.810747 5.599399 2.959283 5.057251 16 C 1.738193 4.230797 7.163817 2.935759 4.262558 17 C 1.715142 6.339960 9.530210 4.984420 5.918975 18 C 2.543650 6.355802 8.782930 4.081289 5.337502 19 C 8.190298 11.585776 12.261007 7.989885 9.170500 20 C 3.983503 7.641126 9.482816 4.759616 6.048884 21 C 4.700519 8.731550 10.839028 6.081976 7.041964 22 C 6.074956 9.958224 11.636903 6.969677 7.953087 23 C 6.765800 10.227044 11.220425 6.775630 8.001827 24 C 6.297190 9.318508 9.916052 5.618716 7.141963 25 C 4.981782 7.998131 8.977038 4.480358 6.117867 26 C 5.265525 2.375785 3.626384 2.357951 3.023888 27 C 6.424482 3.625302 2.348207 2.647750 3.667838 28 C 7.594248 4.079387 1.343648 4.033500 4.688281 29 C 7.840137 3.617692 2.351921 4.946945 5.164064 30 C 6.926092 2.344010 3.609401 4.797781 4.726215 31 C 5.605761 1.355196 4.068102 3.686297 3.693441 32 H 7.985905 6.939512 6.856046 4.792244 3.124365 33 H 6.789763 3.441042 5.053261 4.292466 2.136650 34 H 4.112717 4.783496 5.739076 0.977008 3.225526 35 H 2.843150 2.290318 6.229223 3.356639 4.118172 36 H 2.449579 7.250180 10.609898 6.048353 6.842625 37 H 4.424841 8.740827 11.367639 6.583244 7.290779 38 H 6.772131 10.820239 12.685228 7.990782 8.800916 39 H 7.122530 9.759205 9.755837 5.806788 7.470992 40 H 4.925250 7.378620 7.967717 3.632098 5.621563 41 H 6.562392 4.514240 2.590502 2.247860 3.777797 42 H 8.873689 4.505365 2.595797 5.991064 6.133623 43 H 7.366604 2.555099 4.509434 5.767360 5.456925 44 H 4.157046 2.315204 6.148262 3.360971 2.073203 45 H 3.491439 3.841729 6.773303 2.726984 2.042217 46 H 4.211102 4.652775 5.473998 2.623820 5.181774 47 H 3.465788 4.391634 6.574590 3.942370 5.961596 48 H 4.611153 3.471375 4.882537 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434646 6.429273 0.000000 9 N 9.178074 11.261141 7.633484 0.000000 10 C 1.321678 1.358174 5.728693 9.946104 0.000000 11 C 2.204004 1.321411 5.667074 11.340658 2.086282 12 C 2.432036 3.602659 3.376790 10.053720 3.471245 13 C 3.301937 4.417503 2.973568 10.018734 4.295436 14 C 4.608444 5.901382 2.478529 10.053493 5.729354 15 C 5.741655 6.939649 3.172844 10.364807 6.787843 16 C 4.703144 6.428534 1.304543 8.894710 5.976560 17 C 6.014599 8.032214 2.306601 7.760989 7.330987 18 C 5.229335 7.360731 1.378566 6.863256 6.534613 19 C 8.242599 10.384620 6.487647 1.162970 9.095864 20 C 5.618647 7.859334 2.462813 5.393771 6.839202 21 C 6.527141 8.782903 3.732503 4.832395 7.702834 22 C 7.254026 9.505573 4.877744 3.510052 8.320546 23 C 7.185681 9.394216 5.090326 2.592351 8.158653 24 C 6.367234 8.532807 4.251914 3.511815 7.342834 25 C 5.532763 7.727630 2.870870 4.834555 6.643138 26 C 4.040222 4.387077 4.430797 11.355583 4.673323 27 C 4.418599 4.497355 5.187959 11.523990 4.802081 28 C 5.508319 5.082056 6.537527 12.838382 5.656919 29 C 6.200740 5.544851 7.212197 13.928792 6.332923 30 C 5.937994 5.451330 6.692970 13.799927 6.235312 31 C 4.926521 4.892784 5.367633 12.579613 5.455463 32 H 2.100652 2.150704 6.345831 9.643925 1.081798 33 H 3.232811 2.148434 6.164831 12.287092 3.146260 34 H 3.236927 5.018449 1.923270 8.170295 4.374820 35 H 5.085780 6.138601 3.322419 10.949544 6.146257 36 H 6.883032 8.920805 3.350369 7.716596 8.183137 37 H 6.890738 9.102544 4.073081 5.635881 8.091158 38 H 8.082450 10.314792 5.836248 3.491381 9.116785 39 H 6.632071 8.682405 4.891999 3.495052 7.487167 40 H 5.126828 7.214377 2.524149 5.648954 6.214501 41 H 4.205630 4.556735 4.930910 10.716226 4.600327 42 H 7.149771 6.273208 8.285406 14.930587 7.160735 43 H 6.734083 6.123877 7.453804 14.712527 7.004722 44 H 3.259347 3.960022 4.091312 10.986343 4.117526 45 H 2.515490 4.185657 2.765588 9.230691 3.745525 46 H 5.641783 6.968405 2.991353 9.638855 6.671275 47 H 6.638332 7.928668 3.469665 10.542135 7.746928 48 H 6.090849 6.953591 4.180233 11.327971 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386287 1.554270 0.000000 14 C 4.798902 2.545022 1.566302 0.000000 15 C 5.896512 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969474 2.523073 1.504214 2.481358 17 C 7.211735 4.789078 4.819104 3.915589 4.673552 18 C 6.672463 4.387707 4.272790 3.671322 4.347500 19 C 10.377967 8.975818 8.934453 8.921991 9.263430 20 C 7.387288 5.369411 5.286383 4.934341 5.478754 21 C 8.374903 6.411905 6.531478 6.147082 6.769751 22 C 9.255038 7.492897 7.598800 7.345472 7.885336 23 C 9.259102 7.685861 7.634345 7.544827 7.934198 24 C 8.374576 6.841790 6.603037 6.599906 6.872084 25 C 7.397429 5.642469 5.347168 5.237728 5.561905 26 C 3.316199 2.517892 1.524981 2.537841 2.998737 27 C 3.735566 3.585940 2.534092 3.623079 3.665548 28 C 4.403940 4.727780 3.809470 4.770806 4.657940 29 C 4.715029 5.087901 4.353908 5.125969 5.096589 30 C 4.383791 4.399083 3.851565 4.424418 4.637555 31 C 3.688590 3.113798 2.564737 3.127534 3.617182 32 H 3.130947 4.457736 5.221276 6.632455 7.638492 33 H 1.081084 2.861279 3.589955 4.875659 5.919130 34 H 4.381084 2.658088 1.923804 2.480360 3.077313 35 H 4.916033 2.739052 2.169165 1.093557 2.154789 36 H 8.130274 5.747221 5.878402 4.951788 5.672664 37 H 8.615799 6.563383 6.822482 6.313265 7.047945 38 H 10.091288 8.353778 8.560461 8.276657 8.864354 39 H 8.625350 7.299613 6.944804 7.075909 7.213859 40 H 6.849600 5.155440 4.630757 4.613398 4.789723 41 H 4.018573 3.824975 2.724823 3.863037 3.818560 42 H 5.547999 6.136045 5.437770 6.176809 6.060448 43 H 5.032421 5.080069 4.700885 5.099366 5.350144 44 H 2.725442 1.091295 2.189207 2.816849 4.227863 45 H 3.301901 1.091380 2.177689 2.730017 4.176174 46 H 6.076305 4.224451 2.785717 2.169520 1.092367 47 H 6.848964 4.712429 3.515193 2.172167 1.093082 48 H 5.880671 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503056 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270924 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248320 5.759072 10.299706 6.767793 27 C 4.873460 7.239193 6.556105 10.533278 7.373755 28 C 6.128308 8.532101 7.909045 11.868541 8.753723 29 C 6.579228 8.992133 8.556430 12.919285 9.552186 30 C 5.874461 8.221720 7.968682 12.739380 9.100331 31 C 4.532894 6.859828 6.616179 11.498359 7.771877 32 H 6.759468 7.926054 7.041839 8.887156 7.135286 33 H 5.733878 7.630309 7.224159 11.294898 8.086359 34 H 2.436321 4.187181 3.172126 7.107402 3.783535 35 H 2.119182 4.263135 4.332673 9.804463 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940127 37 H 4.829346 2.742436 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186753 5.883229 4.633996 2.675819 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890204 7.135930 6.276851 9.768500 6.907815 42 H 7.643535 10.058874 9.632881 13.936942 10.622503 43 H 6.519902 8.782627 8.670870 13.633830 9.877282 44 H 3.386224 5.145638 5.014328 9.892360 6.135864 45 H 2.552529 3.923300 3.538366 8.138923 4.486227 46 H 2.767248 4.799245 4.189991 8.574642 5.085822 47 H 2.690990 4.482865 4.394825 9.432162 5.580349 48 H 3.436270 5.707377 5.404082 10.242610 6.527096 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040303 9.082605 9.038866 7.930649 6.719306 27 C 8.705477 9.614352 9.370982 8.149444 7.063844 28 C 10.088796 10.997935 10.730240 9.486762 8.425421 29 C 10.851028 11.859851 11.718469 10.529481 9.386763 30 C 10.333769 11.442491 11.463916 10.369434 9.137854 31 C 8.979637 10.112099 10.194818 9.152674 7.889545 32 H 7.905842 8.355949 8.091662 7.332383 6.823911 33 H 9.102266 10.066497 10.126394 9.223647 8.166949 34 H 5.112902 6.007125 5.854244 4.737397 3.545477 35 H 6.804308 8.074511 8.404141 7.546730 6.171442 36 H 2.932480 4.252814 5.275413 5.287552 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257024 9.051284 8.676760 7.403516 6.419208 42 H 11.928317 12.926142 12.755882 11.546288 10.425409 43 H 11.064431 12.225360 12.329757 11.281027 10.016767 44 H 7.100247 8.259302 8.573391 7.796329 6.559594 45 H 5.426220 6.528714 6.830063 6.111397 4.920017 46 H 6.442881 7.429729 7.308397 6.150492 4.920340 47 H 6.778481 7.934063 8.088437 7.122551 5.810893 48 H 7.832890 8.935629 8.935821 7.822528 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645129 5.637818 6.466844 7.232447 7.238913 33 H 3.156622 3.668853 4.082622 4.086035 3.621156 34 H 3.196446 3.611173 4.996441 5.879389 5.636558 35 H 2.764376 4.042399 5.000504 5.057352 4.104271 36 H 7.302357 8.315331 9.603057 10.032401 9.217271 37 H 8.342493 9.148864 10.519234 11.167796 10.526111 38 H 10.060729 10.638012 12.023850 12.856398 12.392948 39 H 8.154343 8.188470 9.471584 10.606709 10.588449 40 H 5.900448 6.128582 7.467379 8.477606 8.320626 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324000 3.654297 4.734716 5.439761 5.222873 47 H 4.008386 4.727610 5.639640 5.960341 5.406268 48 H 2.666759 3.192206 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495165 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435994 5.005959 4.958732 0.000000 35 H 2.832799 7.123842 4.789517 3.483056 0.000000 36 H 7.857481 8.728013 8.554365 5.229410 5.206395 37 H 9.148632 8.359713 9.279051 5.640874 6.817419 38 H 11.046513 9.108862 10.906930 7.030412 8.943289 39 H 9.448884 7.389495 9.498221 5.025205 8.085036 40 H 7.131741 6.464345 7.579240 2.761414 5.629918 41 H 3.369445 5.293496 4.221875 3.170549 4.522596 42 H 3.390731 8.017070 4.853233 6.933335 6.064456 43 H 2.136241 8.028722 4.130997 6.557885 4.576313 44 H 2.806421 5.154478 2.687434 3.641698 2.564513 45 H 4.106435 4.594267 3.791860 2.555329 3.019863 46 H 4.248282 7.414986 6.252124 2.655733 3.062789 47 H 4.428775 8.594208 6.840475 3.887194 2.514401 48 H 3.065553 7.890622 5.742580 3.750290 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313401 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301538 4.959275 4.305051 0.000000 40 H 4.762318 4.300231 4.958608 2.473383 0.000000 41 H 8.212964 8.811220 10.096636 7.340865 5.439251 42 H 11.095209 12.250943 13.928009 11.582108 9.495987 43 H 9.728925 11.173599 13.144610 11.552250 9.241149 44 H 6.036969 7.111145 9.066922 8.311462 6.116833 45 H 4.829017 5.526286 7.347030 6.683705 4.608207 46 H 5.810302 6.879189 8.455290 6.376690 4.040586 47 H 5.373026 6.965486 8.863759 7.540678 5.153464 48 H 6.703472 8.112981 9.925169 8.087699 5.702457 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985223 4.530357 0.000000 45 H 4.567436 7.199675 6.085394 1.772528 0.000000 46 H 3.495122 6.394535 6.057683 4.767560 4.406541 47 H 4.897049 6.874099 5.985669 4.912789 4.822187 48 H 3.556631 5.132390 4.544115 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722154 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584973933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2273 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1103 309. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 0.000000012 -0.000000024 -0.000000100 2 9 0.000000172 0.000000562 0.000000340 3 9 0.000000172 0.000000925 0.000000243 4 8 0.000000199 0.000000258 -0.000000312 5 7 0.000000080 0.000000063 0.000000291 6 7 0.000000191 -0.000000110 0.000000929 7 7 -0.000000085 0.000000106 0.000000946 8 7 -0.000000004 -0.000000131 -0.000000272 9 7 -0.000000438 -0.000001267 -0.000000656 10 6 0.000000231 -0.000000310 0.000000366 11 6 0.000000385 0.000000298 0.000000663 12 6 0.000000087 -0.000000087 0.000000220 13 6 0.000000155 0.000000368 0.000000175 14 6 0.000000128 0.000000020 -0.000000113 15 6 0.000000013 0.000000391 -0.000000274 16 6 -0.000000310 0.000000038 -0.000000220 17 6 -0.000000177 -0.000000312 -0.000000458 18 6 -0.000000182 -0.000000437 -0.000000084 19 6 -0.000000434 -0.000001125 -0.000000649 20 6 -0.000000172 -0.000000524 -0.000000344 21 6 -0.000000266 -0.000000784 -0.000000458 22 6 -0.000000114 -0.000001038 -0.000000544 23 6 -0.000000369 -0.000000909 -0.000000454 24 6 -0.000000346 -0.000000707 -0.000000425 25 6 -0.000000137 -0.000000569 -0.000000381 26 6 0.000000172 0.000000460 0.000000227 27 6 0.000000343 0.000000542 -0.000000002 28 6 0.000000136 0.000000850 0.000000215 29 6 0.000000343 0.000000941 0.000000400 30 6 0.000000347 0.000000862 0.000000282 31 6 -0.000000025 0.000000782 0.000000154 32 1 0.000000098 -0.000000280 0.000000717 33 1 0.000000238 0.000000294 0.000000790 34 1 -0.000000186 -0.000000154 0.000000317 35 1 0.000000075 0.000000404 -0.000000026 36 1 -0.000000156 -0.000000528 -0.000000356 37 1 -0.000000259 -0.000000797 -0.000000354 38 1 -0.000000342 -0.000001149 -0.000000497 39 1 -0.000000286 -0.000000684 -0.000000515 40 1 -0.000000180 -0.000000364 -0.000000440 41 1 0.000000088 0.000000484 0.000000120 42 1 0.000000332 0.000001114 0.000000454 43 1 0.000000304 0.000000969 0.000000471 44 1 0.000000080 0.000000165 0.000000400 45 1 0.000000048 -0.000000058 0.000000340 46 1 -0.000000010 0.000000382 -0.000000400 47 1 -0.000000022 0.000000432 -0.000000457 48 1 0.000000071 0.000000637 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000067 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= 8.05D-11 DEPred=-9.66D-12 R=-8.33D+00 Trust test=-8.33D+00 RLast= 7.32D-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 --- 0.00216 0.00295 0.00306 0.00394 0.00639 Eigenvalues --- 0.00818 0.00954 0.01282 0.01397 0.01621 Eigenvalues --- 0.01793 0.01877 0.02047 0.02057 0.02067 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02176 Eigenvalues --- 0.02186 0.02202 0.02210 0.02211 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02296 0.02412 Eigenvalues --- 0.02429 0.02488 0.03091 0.04478 0.04659 Eigenvalues --- 0.04802 0.05119 0.05414 0.05546 0.05608 Eigenvalues --- 0.05693 0.05916 0.06117 0.06626 0.07103 Eigenvalues --- 0.07447 0.08429 0.08645 0.09715 0.12725 Eigenvalues --- 0.15010 0.15404 0.15781 0.15861 0.15934 Eigenvalues --- 0.15999 0.16002 0.16003 0.16004 0.16011 Eigenvalues --- 0.16014 0.16047 0.16129 0.16842 0.18532 Eigenvalues --- 0.19050 0.19526 0.20688 0.21821 0.22019 Eigenvalues --- 0.22438 0.22764 0.22992 0.23338 0.23709 Eigenvalues --- 0.24054 0.24336 0.24676 0.24939 0.24999 Eigenvalues --- 0.25080 0.25303 0.25428 0.25813 0.26847 Eigenvalues --- 0.27506 0.27800 0.29188 0.29460 0.30830 Eigenvalues --- 0.32070 0.33381 0.34108 0.34447 0.34541 Eigenvalues --- 0.34576 0.34661 0.34754 0.34809 0.35327 Eigenvalues --- 0.35415 0.35450 0.35469 0.35489 0.35495 Eigenvalues --- 0.35682 0.35852 0.35955 0.36344 0.36368 Eigenvalues --- 0.39206 0.39949 0.40958 0.41693 0.42314 Eigenvalues --- 0.42943 0.43888 0.45338 0.45504 0.46529 Eigenvalues --- 0.46701 0.46797 0.46885 0.47412 0.47540 Eigenvalues --- 0.47887 0.48010 0.49618 0.51169 0.52199 Eigenvalues --- 0.52813 0.54012 0.54680 0.56470 0.59146 Eigenvalues --- 0.62868 0.67084 1.26103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.25146331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16428671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15930 -0.00000 0.00000 -0.00000 -0.00000 2.15930 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00001 0.00001 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00000 0.00000 1.26254 D6 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 0.00000 0.00000 0.00000 0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 0.00000 0.00000 -0.00000 -0.00000 0.03941 D14 -1.56874 0.00000 0.00000 0.00001 0.00001 -1.56873 D15 2.56798 -0.00000 0.00000 0.00002 0.00002 2.56799 D16 0.52850 0.00000 0.00000 0.00002 0.00002 0.52851 D17 1.53701 0.00000 0.00000 0.00002 0.00002 1.53703 D18 -0.60945 0.00000 0.00000 0.00002 0.00002 -0.60943 D19 -2.64893 0.00000 0.00000 0.00002 0.00002 -2.64891 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91560 0.00000 0.00000 0.00001 0.00001 0.91561 D31 3.03150 -0.00000 0.00000 0.00001 0.00001 3.03151 D32 -1.13779 -0.00000 0.00000 0.00001 0.00001 -1.13778 D33 3.04616 0.00000 0.00000 0.00001 0.00001 3.04617 D34 -1.12112 0.00000 0.00000 0.00001 0.00001 -1.12111 D35 0.99278 0.00000 0.00000 0.00001 0.00001 0.99278 D36 -1.14974 0.00000 0.00000 0.00001 0.00001 -1.14973 D37 0.96616 -0.00000 0.00000 0.00001 0.00001 0.96617 D38 3.08006 -0.00000 0.00000 0.00001 0.00001 3.08007 D39 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05278 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00000 0.00000 -1.03440 D44 1.02945 0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07754 0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D50 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11171 -0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 -0.00000 0.00000 0.00000 0.00000 1.00634 D55 3.10183 0.00000 0.00000 0.00000 0.00000 3.10183 D56 -1.09024 0.00000 0.00000 0.00000 0.00000 -1.09024 D57 -1.13356 0.00000 0.00000 0.00000 0.00000 -1.13356 D58 0.96193 0.00000 0.00000 0.00000 0.00000 0.96193 D59 3.05305 0.00000 0.00000 0.00000 0.00000 3.05305 D60 3.08506 -0.00000 0.00000 0.00000 0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 0.00000 0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 0.00000 0.00000 0.98848 D63 2.36091 -0.00000 0.00000 -0.00002 -0.00002 2.36089 D64 -0.80860 -0.00000 0.00000 -0.00001 -0.00001 -0.80861 D65 -1.77170 -0.00000 0.00000 -0.00002 -0.00002 -1.77172 D66 1.34198 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0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00058 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.657283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977251 6.694370 2 9 0 -2.005370 10.811607 2.790470 3 9 0 2.380434 9.362870 -0.051220 4 8 0 1.084757 8.431523 4.468645 5 7 0 1.112908 11.207000 5.095348 6 7 0 2.111544 10.935094 5.962619 7 7 0 2.702768 12.624657 4.577911 8 7 0 -0.487054 7.380672 6.491407 9 7 0 3.763365 4.203116 11.978404 10 6 0 3.037984 11.809914 5.611575 11 6 0 1.483534 12.211778 4.279374 12 6 0 -0.111171 10.438705 5.109427 13 6 0 -0.054414 9.196616 4.176824 14 6 0 -1.350905 8.340585 4.375884 15 6 0 -1.363107 7.114362 3.453559 16 6 0 -1.472196 7.893350 5.806943 17 6 0 -2.182724 7.278567 8.051756 18 6 0 -0.862546 7.032623 7.771372 19 6 0 2.980391 4.686032 11.266896 20 6 0 0.125102 6.437942 8.682747 21 6 0 -0.109184 6.369125 10.064297 22 6 0 0.820811 5.793657 10.914441 23 6 0 2.016781 5.278591 10.393134 24 6 0 2.266412 5.349672 9.015739 25 6 0 1.326838 5.924516 8.174059 26 6 0 0.065214 9.648514 2.725258 27 6 0 1.182092 9.293446 1.967006 28 6 0 1.293247 9.720940 0.652487 29 6 0 0.324974 10.502244 0.040653 30 6 0 -0.793880 10.863900 0.784494 31 6 0 -0.902674 10.436144 2.097906 32 1 0 3.987983 11.865143 6.126101 33 1 0 0.841835 12.607259 3.504415 34 1 0 0.914047 7.995897 5.326336 35 1 0 -2.211641 8.972412 4.139676 36 1 0 -2.732899 7.070637 8.958191 37 1 0 -1.018903 6.784574 10.485371 38 1 0 0.632230 5.747693 11.981611 39 1 0 3.191801 4.952174 8.612753 40 1 0 1.515701 5.973304 7.107559 41 1 0 1.958479 8.684677 2.413067 42 1 0 0.446207 10.817720 -0.989484 43 1 0 -1.583703 11.472976 0.358739 44 1 0 -0.939515 11.090512 4.826728 45 1 0 -0.259656 10.114521 6.140915 46 1 0 -0.479551 6.497704 3.633354 47 1 0 -2.255037 6.509366 3.635956 48 1 0 -1.366244 7.421428 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441765 3.897751 5.612004 2.845491 0.000000 6 N 5.920285 5.198727 6.221772 3.090974 1.350321 7 N 7.628556 5.352444 5.672037 4.495806 2.192064 8 N 2.556261 5.270060 7.413336 2.768834 4.376031 9 N 9.350309 12.703094 13.162348 9.025012 10.171321 10 C 7.203518 5.864356 6.203840 4.066314 2.082285 11 C 6.599074 4.043484 5.260679 3.805939 1.346386 12 C 4.088015 3.017385 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499595 14 C 2.847953 3.007959 5.879388 2.439124 3.847641 15 C 3.716403 3.810749 5.599407 2.959282 5.057253 16 C 1.738193 4.230793 7.163820 2.935759 4.262559 17 C 1.715143 6.339950 9.530212 4.984418 5.918963 18 C 2.543650 6.355798 8.782933 4.081289 5.337504 19 C 8.190297 11.585779 12.261015 7.989890 9.170524 20 C 3.983503 7.641125 9.482821 4.759617 6.048893 21 C 4.700519 8.731537 10.839021 6.081965 7.041946 22 C 6.074956 9.958214 11.636899 6.969669 7.953078 23 C 6.765799 10.227046 11.220432 6.775634 8.001847 24 C 6.297189 9.318521 9.916072 5.618734 7.142011 25 C 4.981781 7.998144 8.977057 4.480378 6.117914 26 C 5.265519 2.375786 3.626384 2.357951 3.023883 27 C 6.424481 3.625302 2.348207 2.647751 3.667833 28 C 7.594247 4.079387 1.343648 4.033501 4.688274 29 C 7.840134 3.617692 2.351920 4.946946 5.164055 30 C 6.926085 2.344010 3.609401 4.797782 4.726206 31 C 5.605753 1.355196 4.068102 3.686298 3.693434 32 H 7.985902 6.939500 6.856010 4.792247 3.124365 33 H 6.789729 3.441026 5.053304 4.292496 2.136650 34 H 4.112714 4.783496 5.739077 0.977008 3.225536 35 H 2.843148 2.290316 6.229223 3.356639 4.118170 36 H 2.449580 7.250169 10.609901 6.048350 6.842609 37 H 4.424842 8.740802 11.367622 6.583222 7.290735 38 H 6.772132 10.820223 12.685217 7.990768 8.800892 39 H 7.122529 9.759228 9.755869 5.806818 7.471063 40 H 4.925248 7.378644 7.967750 3.632137 5.621638 41 H 6.562393 4.514240 2.590502 2.247861 3.777795 42 H 8.873686 4.505365 2.595797 5.991065 6.133613 43 H 7.366595 2.555098 4.509434 5.767361 5.456915 44 H 4.157012 2.315207 6.148266 3.360971 2.073202 45 H 3.491421 3.841735 6.773299 2.726979 2.042218 46 H 4.211114 4.652778 5.474009 2.623819 5.181778 47 H 3.465806 4.391635 6.574597 3.942370 5.961597 48 H 4.611163 3.471379 4.882543 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434664 6.429293 0.000000 9 N 9.178110 11.261194 7.633483 0.000000 10 C 1.321678 1.358174 5.728715 9.946158 0.000000 11 C 2.204004 1.321411 5.667088 11.340695 2.086281 12 C 2.432037 3.602659 3.376791 10.053727 3.471245 13 C 3.301931 4.417510 2.973570 10.018739 4.295435 14 C 4.608445 5.901386 2.478529 10.053493 5.729356 15 C 5.741653 6.939658 3.172839 10.364798 6.787845 16 C 4.703152 6.428539 1.304543 8.894709 5.976568 17 C 6.014600 8.032204 2.306602 7.760988 7.330987 18 C 5.229348 7.360740 1.378566 6.863255 6.534628 19 C 8.242634 10.384669 6.487647 1.162970 9.095915 20 C 5.618667 7.859356 2.462813 5.393770 6.839229 21 C 6.527134 8.782892 3.732501 4.832395 7.702830 22 C 7.254027 9.505574 4.877742 3.510052 8.320552 23 C 7.185713 9.394258 5.090326 2.592351 8.158698 24 C 6.367296 8.532884 4.251916 3.511815 7.342913 25 C 5.532823 7.727701 2.870874 4.834555 6.643212 26 C 4.040206 4.387077 4.430799 11.355589 4.673311 27 C 4.418576 4.497360 5.187963 11.523998 4.802065 28 C 5.508293 5.082055 6.537531 12.838390 5.656896 29 C 6.200716 5.544841 7.212199 13.928799 6.332898 30 C 5.937975 5.451315 6.692972 13.799933 6.235290 31 C 4.926507 4.892773 5.367634 12.579619 5.455446 32 H 2.100652 2.150704 6.345856 9.643991 1.081798 33 H 3.232811 2.148434 6.164842 12.287125 3.146260 34 H 3.236933 5.018474 1.923272 8.170300 4.374836 35 H 5.085782 6.138596 3.322419 10.949545 6.146256 36 H 6.883031 8.920788 3.350368 7.716593 8.183134 37 H 6.890704 9.102499 4.073076 5.635881 8.091122 38 H 8.082435 10.314772 5.836245 3.491381 9.116772 39 H 6.632156 8.682516 4.892003 3.495051 7.487277 40 H 5.126917 7.214481 2.524155 5.648954 6.214606 41 H 4.205607 4.556749 4.930914 10.716234 4.600314 42 H 7.149746 6.273195 8.285409 14.930594 7.160708 43 H 6.734066 6.123857 7.453805 14.712533 7.004699 44 H 3.259350 3.960017 4.091306 10.986345 4.117526 45 H 2.515496 4.185656 2.765589 9.230692 3.745529 46 H 5.641780 6.968421 2.991346 9.638844 6.671280 47 H 6.638333 7.928675 3.469659 10.542124 7.746931 48 H 6.090842 6.953597 4.180229 11.327962 6.995635 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386296 1.554270 0.000000 14 C 4.798905 2.545021 1.566302 0.000000 15 C 5.896522 3.919247 2.563507 1.534423 0.000000 16 C 5.451479 2.969469 2.523072 1.504214 2.481359 17 C 7.211718 4.789060 4.819098 3.915589 4.673559 18 C 6.672465 4.387700 4.272788 3.671321 4.347500 19 C 10.378001 8.975824 8.934457 8.921991 9.263422 20 C 7.387301 5.369408 5.286383 4.934340 5.478751 21 C 8.374884 6.411881 6.531465 6.147078 6.769753 22 C 9.255031 7.492879 7.598791 7.345469 7.885336 23 C 9.259131 7.685864 7.634348 7.544827 7.934191 24 C 8.374637 6.841814 6.603052 6.599908 6.872072 25 C 7.397486 5.642494 5.347185 5.237731 5.561893 26 C 3.316207 2.517892 1.524982 2.537842 2.998741 27 C 3.735582 3.585939 2.534092 3.623081 3.665554 28 C 4.403951 4.727779 3.809470 4.770808 4.657947 29 C 4.715031 5.087901 4.353908 5.125970 5.096596 30 C 4.383785 4.399083 3.851565 4.424419 4.637560 31 C 3.688585 3.113799 2.564737 3.127534 3.617185 32 H 3.130946 4.457737 5.221273 6.632458 7.638492 33 H 1.081084 2.861278 3.589970 4.875662 5.919144 34 H 4.381106 2.658088 1.923804 2.480359 3.077309 35 H 4.916027 2.739052 2.169165 1.093557 2.154789 36 H 8.130250 5.747201 5.878396 4.951789 5.672673 37 H 8.615749 6.563339 6.822459 6.313257 7.047951 38 H 10.091262 8.353750 8.560446 8.276653 8.864356 39 H 8.625439 7.299653 6.944830 7.075914 7.213843 40 H 6.849688 5.155487 4.630789 4.613404 4.789704 41 H 4.018596 3.824974 2.724823 3.863040 3.818566 42 H 5.548000 6.136045 5.437770 6.176811 6.060455 43 H 5.032410 5.080070 4.700885 5.099366 5.350149 44 H 2.725435 1.091295 2.189206 2.816843 4.227859 45 H 3.301898 1.091380 2.177689 2.730020 4.176175 46 H 6.076322 4.224451 2.785718 2.169521 1.092367 47 H 6.848970 4.712428 3.515193 2.172167 1.093082 48 H 5.880680 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764459 2.453139 2.424959 25 C 4.161026 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759071 10.299712 6.767794 27 C 4.873462 7.239193 6.556107 10.533285 7.373758 28 C 6.128310 8.532101 7.909047 11.868548 8.753726 29 C 6.579229 8.992131 8.556430 12.919291 9.552188 30 C 5.874460 8.221715 7.968681 12.739385 9.100332 31 C 4.532893 6.859822 6.616177 11.498363 7.771877 32 H 6.759479 7.926061 7.041860 8.887218 7.135320 33 H 5.733874 7.630283 7.224154 11.294926 8.086365 34 H 2.436320 4.187179 3.172126 7.107407 3.783537 35 H 2.119182 4.263135 4.332673 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829342 2.742442 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674285 3.408243 39 H 6.186757 5.883225 4.633996 2.675818 3.408380 40 H 3.782289 4.034051 2.686794 4.593742 2.151946 41 H 4.890207 7.135932 6.276854 9.768508 6.907820 42 H 7.643536 10.058872 9.632881 13.936949 10.622505 43 H 6.519900 8.782620 8.670868 13.633835 9.877282 44 H 3.386210 5.145610 5.014312 9.892360 6.135854 45 H 2.552526 3.923281 3.538356 8.138923 4.486221 46 H 2.767248 4.799252 4.189990 8.574632 5.085818 47 H 2.690992 4.482878 4.394826 9.432152 5.580346 48 H 3.436270 5.707384 5.404081 10.242602 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082597 9.038870 7.930666 6.719323 27 C 8.705468 9.614346 9.370988 8.149462 7.063863 28 C 10.088788 10.997930 10.730246 9.486781 8.425439 29 C 10.851019 11.859845 11.718474 10.529499 9.386779 30 C 10.333758 11.442483 11.463920 10.369450 9.137869 31 C 8.979625 10.112091 10.194822 9.152689 7.889560 32 H 7.905845 8.355964 8.091717 7.332474 6.823993 33 H 9.102242 10.066484 10.126417 9.223702 8.166998 34 H 5.112892 6.007118 5.854248 4.737414 3.545496 35 H 6.804305 8.074509 8.404142 7.546734 6.171447 36 H 2.932485 4.252816 5.275410 5.287546 4.290678 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051279 8.676768 7.403536 6.419229 42 H 11.928308 12.926135 12.755887 11.546306 10.425425 43 H 11.064419 12.225351 12.329760 11.281041 10.016781 44 H 7.100217 8.259278 8.573389 7.796347 6.559611 45 H 5.426192 6.528692 6.830062 6.111417 4.920039 46 H 6.442882 7.429727 7.308388 6.150476 4.920324 47 H 6.778489 7.934067 8.088429 7.122531 5.810874 48 H 7.832890 8.935627 8.935814 7.822518 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391376 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645113 5.637794 6.466812 7.232414 7.238886 33 H 3.156643 3.668890 4.082659 4.086059 3.621165 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000503 5.057350 4.104269 36 H 7.302352 8.315330 9.603056 10.032398 9.217265 37 H 8.342471 9.148845 10.519215 11.167775 10.526089 38 H 10.060714 10.637999 12.023838 12.856385 12.392933 39 H 8.154370 8.188500 9.471614 10.606737 10.588475 40 H 5.900479 6.128616 7.467411 8.477635 8.320652 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988568 4.928006 4.985129 4.051200 45 H 3.462574 4.491583 5.717452 6.140466 5.434907 46 H 3.324006 3.654306 4.734727 5.439771 5.222880 47 H 4.008389 4.727616 5.639647 5.960346 5.406272 48 H 2.666763 3.192210 3.928300 4.235709 3.847581 31 32 33 34 35 31 C 0.000000 32 H 6.495146 0.000000 33 H 3.120147 4.161997 0.000000 34 H 4.435994 5.005973 4.958757 0.000000 35 H 2.832796 7.123842 4.789508 3.483055 0.000000 36 H 7.857473 8.728017 8.554331 5.229407 5.206395 37 H 9.148609 8.359685 9.278995 5.640854 6.817412 38 H 11.046498 9.108856 10.906898 7.030400 8.943285 39 H 9.448909 7.389620 9.498304 5.025231 8.085043 40 H 7.131768 6.464457 7.579321 2.761454 5.629926 41 H 3.369445 5.293475 4.221917 3.170551 4.522596 42 H 3.390731 8.017033 4.853256 6.933336 6.064454 43 H 2.136240 8.028695 4.130994 6.557885 4.576310 44 H 2.806426 5.154479 2.687423 3.641695 2.564507 45 H 4.106439 4.594272 3.791854 2.555325 3.019871 46 H 4.248288 7.414988 6.252148 2.655727 3.062789 47 H 4.428777 8.594211 6.840483 3.887191 2.514401 48 H 3.065558 7.890616 5.742598 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313415 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762309 4.300231 4.958609 2.473383 0.000000 41 H 8.212966 8.811202 10.096625 7.340897 5.439288 42 H 11.095206 12.250923 13.927996 11.582136 9.496015 43 H 9.728917 11.173576 13.144595 11.552275 9.241173 44 H 6.036937 7.111093 9.066887 8.311495 6.116870 45 H 4.828996 5.526237 7.346997 6.683739 4.608251 46 H 5.810311 6.879195 8.455291 6.376668 4.040560 47 H 5.373041 6.965504 8.863769 7.540650 5.153431 48 H 6.703481 8.112984 9.925170 8.087685 5.702441 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985229 4.530363 0.000000 45 H 4.567431 7.199675 6.085398 1.772528 0.000000 46 H 3.495132 6.394545 6.057689 4.767557 4.406539 47 H 4.897055 6.874106 5.985672 4.912783 4.822189 48 H 3.556635 5.132398 4.544121 4.416969 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297527 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2580879668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000014 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1739 1628. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000009 -0.000000119 -0.000000105 2 9 0.000000270 0.000000545 0.000000287 3 9 0.000000287 0.000000879 0.000000155 4 8 0.000000139 0.000000189 -0.000000243 5 7 0.000000064 0.000000038 0.000000597 6 7 -0.000000034 0.000000040 0.000000432 7 7 0.000000426 0.000000162 0.000000844 8 7 -0.000000110 -0.000000112 -0.000000419 9 7 -0.000000482 -0.000001253 -0.000000698 10 6 0.000000155 -0.000000281 0.000000692 11 6 0.000000037 -0.000000115 0.000000744 12 6 0.000000228 0.000000102 0.000000248 13 6 0.000000033 0.000000511 -0.000000033 14 6 0.000000008 -0.000000007 -0.000000151 15 6 0.000000068 0.000000521 -0.000000242 16 6 -0.000000055 0.000000024 -0.000000051 17 6 -0.000000235 -0.000000320 -0.000000357 18 6 -0.000000091 -0.000000315 -0.000000257 19 6 -0.000000271 -0.000001184 -0.000000507 20 6 -0.000000176 -0.000000581 -0.000000409 21 6 -0.000000282 -0.000000746 -0.000000434 22 6 -0.000000269 -0.000001035 -0.000000496 23 6 -0.000000344 -0.000000931 -0.000000477 24 6 -0.000000288 -0.000000660 -0.000000501 25 6 -0.000000255 -0.000000524 -0.000000451 26 6 0.000000167 0.000000473 0.000000161 27 6 0.000000077 0.000000581 0.000000276 28 6 0.000000179 0.000000784 0.000000310 29 6 0.000000337 0.000000981 0.000000297 30 6 0.000000195 0.000000879 0.000000484 31 6 0.000000166 0.000000597 0.000000331 32 1 0.000000132 -0.000000236 0.000000723 33 1 0.000000213 0.000000369 0.000000682 34 1 -0.000000026 -0.000000211 0.000000227 35 1 0.000000067 0.000000330 -0.000000016 36 1 -0.000000212 -0.000000538 -0.000000340 37 1 -0.000000274 -0.000000845 -0.000000350 38 1 -0.000000365 -0.000001177 -0.000000478 39 1 -0.000000254 -0.000000659 -0.000000527 40 1 -0.000000153 -0.000000318 -0.000000417 41 1 0.000000094 0.000000474 0.000000083 42 1 0.000000336 0.000001135 0.000000382 43 1 0.000000297 0.000000989 0.000000431 44 1 0.000000118 0.000000186 0.000000442 45 1 0.000000064 -0.000000063 0.000000233 46 1 -0.000000028 0.000000382 -0.000000398 47 1 -0.000000018 0.000000429 -0.000000455 48 1 0.000000074 0.000000632 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000061 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= -4.91D-11 DEPred=-1.66D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -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 --- 0.00225 0.00271 0.00306 0.00382 0.00646 Eigenvalues --- 0.00813 0.00948 0.01268 0.01422 0.01620 Eigenvalues --- 0.01793 0.01876 0.02046 0.02058 0.02067 Eigenvalues --- 0.02129 0.02138 0.02173 0.02174 0.02180 Eigenvalues --- 0.02186 0.02202 0.02210 0.02212 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02299 0.02411 Eigenvalues --- 0.02428 0.02489 0.03089 0.04479 0.04651 Eigenvalues --- 0.04837 0.05121 0.05422 0.05543 0.05586 Eigenvalues --- 0.05610 0.05909 0.06143 0.06623 0.07066 Eigenvalues --- 0.07435 0.08443 0.08676 0.09725 0.12747 Eigenvalues --- 0.15059 0.15409 0.15767 0.15888 0.15933 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16014 0.16052 0.16127 0.16870 0.18525 Eigenvalues --- 0.19062 0.19609 0.20749 0.21844 0.22017 Eigenvalues --- 0.22414 0.22795 0.23003 0.23369 0.23706 Eigenvalues --- 0.24055 0.24337 0.24696 0.24938 0.24993 Eigenvalues --- 0.25097 0.25280 0.25510 0.25850 0.26838 Eigenvalues --- 0.27614 0.27862 0.29275 0.29517 0.30844 Eigenvalues --- 0.32136 0.33436 0.34159 0.34444 0.34543 Eigenvalues --- 0.34576 0.34662 0.34778 0.34859 0.35327 Eigenvalues --- 0.35414 0.35450 0.35471 0.35488 0.35492 Eigenvalues --- 0.35683 0.35852 0.35956 0.36385 0.36543 Eigenvalues --- 0.39198 0.39955 0.40928 0.41697 0.42312 Eigenvalues --- 0.43003 0.43785 0.45376 0.45632 0.46528 Eigenvalues --- 0.46679 0.46807 0.46876 0.47443 0.47561 Eigenvalues --- 0.47892 0.48013 0.49573 0.51162 0.52165 Eigenvalues --- 0.53009 0.54018 0.54841 0.56469 0.59195 Eigenvalues --- 0.63279 0.67258 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.29688062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24974066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 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0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 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0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.339652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977245 6.694370 2 9 0 -2.005372 10.811613 2.790469 3 9 0 2.380421 9.362855 -0.051225 4 8 0 1.084752 8.431529 4.468646 5 7 0 1.112915 11.206996 5.095352 6 7 0 2.111530 10.935096 5.962648 7 7 0 2.702804 12.624619 4.577915 8 7 0 -0.487056 7.380682 6.491408 9 7 0 3.763377 4.203133 11.978399 10 6 0 3.037988 11.809896 5.611604 11 6 0 1.483570 12.211750 4.279362 12 6 0 -0.111173 10.438714 5.109423 13 6 0 -0.054419 9.196621 4.176824 14 6 0 -1.350910 8.340592 4.375887 15 6 0 -1.363114 7.114370 3.453562 16 6 0 -1.472199 7.893357 5.806946 17 6 0 -2.182728 7.278561 8.051755 18 6 0 -0.862548 7.032625 7.771372 19 6 0 2.980401 4.686046 11.266892 20 6 0 0.125102 6.437946 8.682746 21 6 0 -0.109198 6.369094 10.064292 22 6 0 0.820799 5.793629 10.914435 23 6 0 2.016787 5.278601 10.393131 24 6 0 2.266433 5.349717 9.015740 25 6 0 1.326855 5.924556 8.174062 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182083 9.293441 1.967003 28 6 0 1.293237 9.720931 0.652482 29 6 0 0.324965 10.502236 0.040648 30 6 0 -0.793887 10.863898 0.784491 31 6 0 -0.902679 10.436146 2.097904 32 1 0 3.987978 11.865123 6.126147 33 1 0 0.841892 12.607223 3.504382 34 1 0 0.914043 7.995903 5.326337 35 1 0 -2.211646 8.972420 4.139680 36 1 0 -2.732904 7.070625 8.958188 37 1 0 -1.018931 6.784513 10.485364 38 1 0 0.632207 5.747639 11.981601 39 1 0 3.191835 4.952248 8.612756 40 1 0 1.515730 5.973370 7.107565 41 1 0 1.958469 8.684671 2.413064 42 1 0 0.446197 10.817709 -0.989490 43 1 0 -1.583708 11.472975 0.358735 44 1 0 -0.939509 11.090528 4.826717 45 1 0 -0.259667 10.114534 6.140911 46 1 0 -0.479559 6.497710 3.633356 47 1 0 -2.255044 6.509375 3.635960 48 1 0 -1.366253 7.421435 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717248 5.423035 0.000000 4 O 4.642856 4.246169 4.793262 0.000000 5 N 5.441774 3.897759 5.612013 2.845483 0.000000 6 N 5.920277 5.198736 6.221810 3.090981 1.350321 7 N 7.628567 5.352465 5.672035 4.495780 2.192064 8 N 2.556261 5.270059 7.413332 2.768832 4.376021 9 N 9.350310 12.703091 13.162339 9.025007 10.171302 10 C 7.203515 5.864371 6.203873 4.066306 2.082285 11 C 6.599092 4.043501 5.260659 3.805911 1.346386 12 C 4.088027 3.017382 5.830764 2.422731 1.445284 13 C 4.036470 2.887282 4.881852 1.402939 2.499594 14 C 2.847953 3.007958 5.879386 2.439124 3.847640 15 C 3.716397 3.810747 5.599399 2.959283 5.057251 16 C 1.738193 4.230795 7.163817 2.935758 4.262556 17 C 1.715143 6.339956 9.530209 4.984419 5.918968 18 C 2.543650 6.355800 8.782930 4.081288 5.337500 19 C 8.190297 11.585777 12.261007 7.989885 9.170507 20 C 3.983503 7.641126 9.482817 4.759615 6.048885 21 C 4.700519 8.731549 10.839027 6.081974 7.041961 22 C 6.074956 9.958224 11.636902 6.969675 7.953087 23 C 6.765800 10.227045 11.220425 6.775630 8.001832 24 C 6.297190 9.318510 9.916054 5.618718 7.141972 25 C 4.981782 7.998133 8.977040 4.480360 6.117875 26 C 5.265522 2.375785 3.626384 2.357951 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840135 3.617693 2.351920 4.946946 5.164066 30 C 6.926089 2.344010 3.609401 4.797781 4.726218 31 C 5.605758 1.355196 4.068102 3.686298 3.693443 32 H 7.985892 6.939516 6.856057 4.792244 3.124366 33 H 6.789758 3.441046 5.053250 4.292459 2.136650 34 H 4.112715 4.783496 5.739077 0.977009 3.225527 35 H 2.843150 2.290317 6.229222 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048351 6.842616 37 H 4.424841 8.740824 11.367637 6.583240 7.290772 38 H 6.772131 10.820238 12.685226 7.990779 8.800914 39 H 7.122530 9.759208 9.755840 5.806793 7.471005 40 H 4.925250 7.378622 7.967721 3.632103 5.621574 41 H 6.562392 4.514240 2.590502 2.247861 3.777798 42 H 8.873687 4.505365 2.595797 5.991065 6.133625 43 H 7.366600 2.555099 4.509434 5.767360 5.456927 44 H 4.157039 2.315202 6.148261 3.360971 2.073203 45 H 3.491428 3.841727 6.773303 2.726983 2.042216 46 H 4.211107 4.652776 5.474000 2.623821 5.181774 47 H 3.465796 4.391634 6.574589 3.942371 5.961595 48 H 4.611158 3.471377 4.882535 3.359587 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434648 6.429273 0.000000 9 N 9.178081 11.261146 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946110 0.000000 11 C 2.204004 1.321411 5.667075 11.340663 2.086282 12 C 2.432036 3.602659 3.376793 10.053727 3.471245 13 C 3.301938 4.417502 2.973569 10.018736 4.295437 14 C 4.608444 5.901382 2.478529 10.053492 5.729353 15 C 5.741656 6.939648 3.172840 10.364799 6.787843 16 C 4.703141 6.428531 1.304543 8.894709 5.976556 17 C 6.014588 8.032206 2.306602 7.760989 7.330976 18 C 5.229331 7.360727 1.378566 6.863256 6.534608 19 C 8.242606 10.384624 6.487646 1.162970 9.095869 20 C 5.618646 7.859333 2.462813 5.393771 6.839200 21 C 6.527135 8.782897 3.732503 4.832395 7.702827 22 C 7.254023 9.505569 4.877743 3.510052 8.320541 23 C 7.185686 9.394219 5.090325 2.592351 8.158656 24 C 6.367246 8.532814 4.251914 3.511815 7.342844 25 C 5.532773 7.727636 2.870870 4.834555 6.643146 26 C 4.040227 4.387078 4.430798 11.355584 4.673327 27 C 4.418606 4.497355 5.187959 11.523991 4.802087 28 C 5.508326 5.082057 6.537528 12.838383 5.656926 29 C 6.200747 5.544855 7.212197 13.928793 6.332931 30 C 5.937999 5.451335 6.692970 13.799928 6.235318 31 C 4.926525 4.892788 5.367633 12.579615 5.455468 32 H 2.100652 2.150704 6.345831 9.643931 1.081798 33 H 3.232811 2.148434 6.164833 12.287098 3.146260 34 H 3.236931 5.018448 1.923270 8.170296 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883018 8.920794 3.350369 7.716596 8.183124 37 H 6.890725 9.102534 4.073081 5.635881 8.091144 38 H 8.082444 10.314786 5.836248 3.491381 9.116776 39 H 6.632088 8.682418 4.891998 3.495051 7.487183 40 H 5.126844 7.214388 2.524148 5.648954 6.214515 41 H 4.205638 4.556733 4.930910 10.716226 4.600331 42 H 7.149779 6.273213 8.285406 14.930587 7.160744 43 H 6.734088 6.123884 7.453804 14.712529 7.004728 44 H 3.259346 3.960023 4.091317 10.986351 4.117526 45 H 2.515487 4.185657 2.765593 9.230700 3.745524 46 H 5.641785 6.968403 2.991347 9.638845 6.671275 47 H 6.638332 7.928667 3.469661 10.542127 7.746927 48 H 6.090850 6.953590 4.180230 11.327963 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386285 1.554270 0.000000 14 C 4.798902 2.545022 1.566302 0.000000 15 C 5.896511 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969473 2.523073 1.504214 2.481358 17 C 7.211729 4.789073 4.819102 3.915589 4.673554 18 C 6.672461 4.387708 4.272790 3.671321 4.347498 19 C 10.377971 8.975825 8.934455 8.921990 9.263423 20 C 7.387289 5.369414 5.286384 4.934340 5.478750 21 C 8.374900 6.411905 6.531477 6.147081 6.769748 22 C 9.255038 7.492899 7.598800 7.345471 7.885332 23 C 9.259106 7.685867 7.634347 7.544826 7.934192 24 C 8.374584 6.841799 6.603040 6.599905 6.872077 25 C 7.397436 5.642477 5.347171 5.237727 5.561898 26 C 3.316198 2.517892 1.524981 2.537841 2.998737 27 C 3.735562 3.585940 2.534092 3.623079 3.665548 28 C 4.403937 4.727780 3.809470 4.770806 4.657940 29 C 4.715029 5.087900 4.353907 5.125968 5.096590 30 C 4.383793 4.399082 3.851564 4.424418 4.637556 31 C 3.688592 3.113798 2.564736 3.127533 3.617182 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589952 4.875658 5.919127 34 H 4.381082 2.658090 1.923804 2.480359 3.077309 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130266 5.747215 5.878400 4.951788 5.672667 37 H 8.615793 6.563380 6.822480 6.313264 7.047944 38 H 10.091285 8.353779 8.560460 8.276657 8.864350 39 H 8.625360 7.299624 6.944809 7.075908 7.213849 40 H 6.849609 5.155451 4.630762 4.613397 4.789714 41 H 4.018568 3.824976 2.724824 3.863037 3.818560 42 H 5.547999 6.136044 5.437770 6.176809 6.060448 43 H 5.032425 5.080068 4.700884 5.099365 5.350145 44 H 2.725444 1.091295 2.189207 2.816850 4.227864 45 H 3.301902 1.091380 2.177688 2.730016 4.176173 46 H 6.076302 4.224452 2.785718 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880669 4.241901 2.830540 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503056 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544712 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248319 5.759071 10.299708 6.767793 27 C 4.873460 7.239192 6.556105 10.533279 7.373755 28 C 6.128308 8.532100 7.909045 11.868541 8.753723 29 C 6.579228 8.992132 8.556429 12.919286 9.552186 30 C 5.874460 8.221718 7.968681 12.739381 9.100331 31 C 4.532893 6.859826 6.616178 11.498360 7.771878 32 H 6.759464 7.926041 7.041833 8.887160 7.135283 33 H 5.733877 7.630306 7.224158 11.294902 8.086360 34 H 2.436319 4.187179 3.172125 7.107403 3.783535 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829346 2.742437 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674285 3.408243 39 H 6.186753 5.883229 4.633996 2.675818 3.408380 40 H 3.782285 4.034055 2.686794 4.593742 2.151946 41 H 4.890205 7.135930 6.276851 9.768501 6.907816 42 H 7.643534 10.058873 9.632880 13.936943 10.622503 43 H 6.519900 8.782624 8.670869 13.633832 9.877282 44 H 3.386224 5.145635 5.014329 9.892367 6.135868 45 H 2.552527 3.923293 3.538366 8.138931 4.486231 46 H 2.767247 4.799246 4.189987 8.574632 5.085816 47 H 2.690991 4.482870 4.394824 9.432154 5.580345 48 H 3.436270 5.707379 5.404080 10.242603 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040302 9.082604 9.038867 7.930652 6.719308 27 C 8.705475 9.614351 9.370982 8.149446 7.063846 28 C 10.088795 10.997934 10.730240 9.486764 8.425423 29 C 10.851027 11.859851 11.718469 10.529483 9.386765 30 C 10.333768 11.442491 11.463917 10.369436 9.137855 31 C 8.979636 10.112099 10.194819 9.152676 7.889547 32 H 7.905832 8.355942 8.091664 7.332393 6.823919 33 H 9.102266 10.066498 10.126398 9.223653 8.166954 34 H 5.112900 6.007124 5.854244 4.737399 3.545480 35 H 6.804309 8.074512 8.404142 7.546730 6.171442 36 H 2.932481 4.252814 5.275413 5.287552 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257023 9.051283 8.676761 7.403519 6.419211 42 H 11.928316 12.926141 12.755882 11.546290 10.425410 43 H 11.064430 12.225359 12.329758 11.281029 10.016769 44 H 7.100250 8.259306 8.573398 7.796338 6.559603 45 H 5.426221 6.528718 6.830071 6.111408 4.920027 46 H 6.442875 7.429722 7.308387 6.150481 4.920330 47 H 6.778480 7.934060 8.088431 7.122541 5.810885 48 H 7.832887 8.935624 8.935814 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645134 5.637825 6.466854 7.232457 7.238921 33 H 3.156616 3.668843 4.082612 4.086029 3.621154 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042398 5.000502 5.057350 4.104269 36 H 7.302355 8.315330 9.603056 10.032399 9.217268 37 H 8.342490 9.148862 10.519232 11.167794 10.526109 38 H 10.060728 10.638010 12.023849 12.856397 12.392947 39 H 8.154347 8.188473 9.471587 10.606712 10.588452 40 H 5.900451 6.128586 7.467382 8.477609 8.320628 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988564 4.928000 4.985121 4.051192 45 H 3.462573 4.491586 5.717454 6.140465 5.434903 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008385 4.727610 5.639639 5.960340 5.406268 48 H 2.666759 3.192204 3.928292 4.235701 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495171 0.000000 33 H 3.120141 4.161998 0.000000 34 H 4.435994 5.005960 4.958729 0.000000 35 H 2.832797 7.123843 4.789519 3.483055 0.000000 36 H 7.857478 8.727997 8.554361 5.229407 5.206396 37 H 9.148630 8.359696 9.279048 5.640870 6.817420 38 H 11.046512 9.108851 10.906929 7.030409 8.943290 39 H 9.448888 7.389513 9.498229 5.025209 8.085036 40 H 7.131744 6.464360 7.579247 2.761419 5.629918 41 H 3.369445 5.293503 4.221864 3.170550 4.522595 42 H 3.390731 8.017081 4.853227 6.933336 6.064454 43 H 2.136241 8.028730 4.130998 6.557885 4.576311 44 H 2.806420 5.154478 2.687438 3.641700 2.564515 45 H 4.106434 4.594265 3.791862 2.555332 3.019863 46 H 4.248284 7.414986 6.252120 2.655729 3.062789 47 H 4.428774 8.594208 6.840473 3.887191 2.514400 48 H 3.065554 7.890624 5.742577 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313402 0.000000 38 H 4.713310 2.457659 0.000000 39 H 6.301538 4.959275 4.305051 0.000000 40 H 4.762317 4.300231 4.958608 2.473383 0.000000 41 H 8.212964 8.811217 10.096634 7.340869 5.439256 42 H 11.095207 12.250941 13.928008 11.582111 9.495989 43 H 9.728922 11.173597 13.144609 11.552253 9.241151 44 H 6.036965 7.111144 9.066925 8.311473 6.116843 45 H 4.829009 5.526283 7.347032 6.683718 4.608220 46 H 5.810304 6.879186 8.455284 6.376678 4.040574 47 H 5.373031 6.965488 8.863757 7.540666 5.153453 48 H 6.703475 8.112980 9.925166 8.087689 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985221 4.530355 0.000000 45 H 4.567437 7.199674 6.085392 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767561 4.406540 47 H 4.897049 6.874099 5.985668 4.912790 4.822186 48 H 3.556628 5.132390 4.544116 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585746428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000021 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1615 1400. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000039 -0.000000037 -0.000000103 2 9 0.000000155 0.000000592 0.000000283 3 9 0.000000194 0.000000915 0.000000230 4 8 0.000000104 0.000000246 -0.000000299 5 7 0.000000218 0.000000154 0.000000343 6 7 0.000000132 -0.000000139 0.000000854 7 7 -0.000000131 0.000000227 0.000000740 8 7 -0.000000070 -0.000000034 -0.000000231 9 7 -0.000000433 -0.000001265 -0.000000649 10 6 0.000000138 -0.000000455 0.000000519 11 6 0.000000300 0.000000219 0.000000681 12 6 0.000000188 -0.000000026 0.000000268 13 6 0.000000187 0.000000334 0.000000206 14 6 0.000000057 0.000000051 -0.000000074 15 6 -0.000000031 0.000000400 -0.000000276 16 6 -0.000000211 -0.000000067 -0.000000271 17 6 -0.000000128 -0.000000299 -0.000000468 18 6 -0.000000164 -0.000000504 -0.000000082 19 6 -0.000000322 -0.000001204 -0.000000567 20 6 -0.000000203 -0.000000496 -0.000000396 21 6 -0.000000278 -0.000000782 -0.000000473 22 6 -0.000000250 -0.000000973 -0.000000491 23 6 -0.000000384 -0.000000892 -0.000000468 24 6 -0.000000348 -0.000000681 -0.000000593 25 6 -0.000000134 -0.000000562 -0.000000381 26 6 0.000000271 0.000000463 0.000000203 27 6 0.000000247 0.000000550 0.000000105 28 6 0.000000177 0.000000826 0.000000200 29 6 0.000000334 0.000000954 0.000000375 30 6 0.000000268 0.000000875 0.000000375 31 6 0.000000052 0.000000738 0.000000142 32 1 0.000000134 -0.000000259 0.000000732 33 1 0.000000290 0.000000294 0.000000823 34 1 -0.000000145 -0.000000075 0.000000190 35 1 0.000000102 0.000000382 0.000000006 36 1 -0.000000167 -0.000000522 -0.000000343 37 1 -0.000000250 -0.000000812 -0.000000344 38 1 -0.000000350 -0.000001158 -0.000000465 39 1 -0.000000253 -0.000000694 -0.000000516 40 1 -0.000000166 -0.000000375 -0.000000405 41 1 0.000000094 0.000000479 0.000000123 42 1 0.000000337 0.000001120 0.000000434 43 1 0.000000306 0.000000975 0.000000456 44 1 0.000000116 0.000000135 0.000000425 45 1 0.000000008 -0.000000032 0.000000311 46 1 -0.000000003 0.000000377 -0.000000396 47 1 -0.000000009 0.000000420 -0.000000468 48 1 0.000000062 0.000000616 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000058 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= -3.87D-11 DEPred=-1.34D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -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 0.00285 0.00297 0.00390 0.00569 Eigenvalues --- 0.00810 0.00950 0.01287 0.01404 0.01623 Eigenvalues --- 0.01793 0.01879 0.02045 0.02057 0.02067 Eigenvalues --- 0.02129 0.02139 0.02172 0.02177 0.02179 Eigenvalues --- 0.02187 0.02202 0.02211 0.02212 0.02228 Eigenvalues --- 0.02235 0.02254 0.02260 0.02300 0.02411 Eigenvalues --- 0.02429 0.02489 0.03094 0.04494 0.04668 Eigenvalues --- 0.04806 0.05128 0.05429 0.05547 0.05604 Eigenvalues --- 0.05653 0.05924 0.06141 0.06633 0.07124 Eigenvalues --- 0.07460 0.08441 0.08654 0.09728 0.12722 Eigenvalues --- 0.15053 0.15410 0.15797 0.15892 0.15938 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16015 0.16051 0.16123 0.16868 0.18594 Eigenvalues --- 0.19071 0.19610 0.20697 0.21829 0.22022 Eigenvalues --- 0.22426 0.22836 0.23005 0.23342 0.23724 Eigenvalues --- 0.24060 0.24361 0.24694 0.24935 0.24986 Eigenvalues --- 0.25085 0.25234 0.25547 0.25865 0.26871 Eigenvalues --- 0.27609 0.27915 0.29276 0.29538 0.30756 Eigenvalues --- 0.32208 0.33444 0.34165 0.34441 0.34545 Eigenvalues --- 0.34571 0.34667 0.34785 0.34859 0.35329 Eigenvalues --- 0.35414 0.35451 0.35475 0.35487 0.35494 Eigenvalues --- 0.35685 0.35855 0.35956 0.36392 0.36609 Eigenvalues --- 0.39189 0.39985 0.40898 0.41699 0.42309 Eigenvalues --- 0.42971 0.43914 0.45347 0.45451 0.46526 Eigenvalues --- 0.46700 0.46799 0.46955 0.47428 0.47549 Eigenvalues --- 0.47902 0.48022 0.49423 0.51143 0.52187 Eigenvalues --- 0.52844 0.53934 0.54848 0.56606 0.59143 Eigenvalues --- 0.62952 0.67334 1.26046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.23652402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21895119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -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 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.107147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977250 6.694371 2 9 0 -2.005372 10.811607 2.790467 3 9 0 2.380434 9.362869 -0.051218 4 8 0 1.084756 8.431525 4.468646 5 7 0 1.112908 11.207000 5.095350 6 7 0 2.111538 10.935097 5.962629 7 7 0 2.702775 12.624649 4.577913 8 7 0 -0.487055 7.380674 6.491407 9 7 0 3.763368 4.203118 11.978401 10 6 0 3.037982 11.809912 5.611584 11 6 0 1.483540 12.211771 4.279371 12 6 0 -0.111173 10.438707 5.109427 13 6 0 -0.054416 9.196617 4.176825 14 6 0 -1.350907 8.340586 4.375885 15 6 0 -1.363107 7.114363 3.453560 16 6 0 -1.472197 7.893351 5.806944 17 6 0 -2.182724 7.278567 8.051757 18 6 0 -0.862546 7.032624 7.771372 19 6 0 2.980393 4.686034 11.266893 20 6 0 0.125103 6.437943 8.682746 21 6 0 -0.109184 6.369124 10.064296 22 6 0 0.820812 5.793657 10.914440 23 6 0 2.016782 5.278592 10.393132 24 6 0 2.266414 5.349675 9.015736 25 6 0 1.326838 5.924518 8.174058 26 6 0 0.065213 9.648514 2.725258 27 6 0 1.182091 9.293446 1.967007 28 6 0 1.293247 9.720939 0.652488 29 6 0 0.324974 10.502242 0.040652 30 6 0 -0.793881 10.863899 0.784492 31 6 0 -0.902675 10.436144 2.097904 32 1 0 3.987979 11.865142 6.126115 33 1 0 0.841848 12.607249 3.504405 34 1 0 0.914045 7.995899 5.326337 35 1 0 -2.211643 8.972412 4.139676 36 1 0 -2.732899 7.070635 8.958192 37 1 0 -1.018902 6.784572 10.485370 38 1 0 0.632231 5.747692 11.981609 39 1 0 3.191803 4.952179 8.612750 40 1 0 1.515702 5.973307 7.107558 41 1 0 1.958478 8.684678 2.413069 42 1 0 0.446208 10.817718 -0.989485 43 1 0 -1.583704 11.472974 0.358736 44 1 0 -0.939515 11.090516 4.826726 45 1 0 -0.259661 10.114525 6.140915 46 1 0 -0.479551 6.497706 3.633355 47 1 0 -2.255037 6.509366 3.635956 48 1 0 -1.366245 7.421429 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441766 3.897754 5.612005 2.845489 0.000000 6 N 5.920281 5.198731 6.221781 3.090977 1.350321 7 N 7.628557 5.352450 5.672034 4.495799 2.192064 8 N 2.556261 5.270060 7.413334 2.768833 4.376028 9 N 9.350309 12.703095 13.162343 9.025010 10.171317 10 C 7.203516 5.864361 6.203846 4.066312 2.082285 11 C 6.599076 4.043489 5.260671 3.805931 1.346386 12 C 4.088016 3.017386 5.830762 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499595 14 C 2.847953 3.007959 5.879388 2.439124 3.847641 15 C 3.716404 3.810749 5.599405 2.959282 5.057252 16 C 1.738193 4.230794 7.163819 2.935759 4.262558 17 C 1.715143 6.339952 9.530211 4.984417 5.918963 18 C 2.543650 6.355799 8.782931 4.081288 5.337502 19 C 8.190296 11.585780 12.261010 7.989888 9.170521 20 C 3.983503 7.641126 9.482818 4.759616 6.048890 21 C 4.700519 8.731539 10.839019 6.081964 7.041944 22 C 6.074956 9.958216 11.636896 6.969668 7.953076 23 C 6.765799 10.227047 11.220428 6.775632 8.001844 24 C 6.297189 9.318521 9.916067 5.618732 7.142007 25 C 4.981781 7.998144 8.977053 4.480375 6.117910 26 C 5.265520 2.375786 3.626384 2.357951 3.023885 27 C 6.424481 3.625302 2.348207 2.647750 3.667834 28 C 7.594247 4.079387 1.343648 4.033500 4.688275 29 C 7.840135 3.617692 2.351920 4.946945 5.164058 30 C 6.926087 2.344009 3.609401 4.797781 4.726209 31 C 5.605755 1.355196 4.068102 3.686298 3.693436 32 H 7.985898 6.939505 6.856020 4.792246 3.124365 33 H 6.789735 3.441031 5.053287 4.292485 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225534 35 H 2.843149 2.290316 6.229223 3.356639 4.118171 36 H 2.449580 7.250172 10.609900 6.048349 6.842609 37 H 4.424842 8.740805 11.367620 6.583221 7.290734 38 H 6.772132 10.820225 12.685213 7.990766 8.800890 39 H 7.122528 9.759227 9.755863 5.806815 7.471058 40 H 4.925248 7.378643 7.967745 3.632135 5.621633 41 H 6.562392 4.514240 2.590502 2.247860 3.777794 42 H 8.873687 4.505365 2.595797 5.991064 6.133616 43 H 7.366597 2.555098 4.509434 5.767361 5.456919 44 H 4.157017 2.315208 6.148265 3.360971 2.073202 45 H 3.491421 3.841735 6.773300 2.726980 2.042217 46 H 4.211114 4.652777 5.474007 2.623819 5.181777 47 H 3.465806 4.391635 6.574596 3.942370 5.961597 48 H 4.611163 3.471378 4.882543 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434661 6.429288 0.000000 9 N 9.178105 11.261184 7.633483 0.000000 10 C 1.321678 1.358174 5.728710 9.946148 0.000000 11 C 2.204004 1.321411 5.667084 11.340688 2.086282 12 C 2.432036 3.602659 3.376792 10.053728 3.471245 13 C 3.301934 4.417507 2.973570 10.018738 4.295436 14 C 4.608445 5.901385 2.478528 10.053492 5.729356 15 C 5.741654 6.939655 3.172838 10.364797 6.787844 16 C 4.703149 6.428537 1.304543 8.894709 5.976565 17 C 6.014595 8.032203 2.306601 7.760988 7.330982 18 C 5.229343 7.360736 1.378566 6.863255 6.534622 19 C 8.242629 10.384659 6.487647 1.162970 9.095905 20 C 5.618662 7.859350 2.462813 5.393770 6.839222 21 C 6.527127 8.782887 3.732500 4.832395 7.702822 22 C 7.254021 9.505567 4.877741 3.510052 8.320544 23 C 7.185707 9.394249 5.090325 2.592351 8.158688 24 C 6.367291 8.532873 4.251916 3.511815 7.342903 25 C 5.532818 7.727691 2.870874 4.834555 6.643203 26 C 4.040212 4.387076 4.430799 11.355587 4.673315 27 C 4.418584 4.497357 5.187961 11.523994 4.802069 28 C 5.508301 5.082053 6.537529 12.838386 5.656902 29 C 6.200724 5.544843 7.212199 13.928796 6.332905 30 C 5.937982 5.451319 6.692971 13.799931 6.235297 31 C 4.926513 4.892776 5.367634 12.579618 5.455452 32 H 2.100652 2.150704 6.345850 9.643978 1.081798 33 H 3.232811 2.148434 6.164839 12.287119 3.146260 34 H 3.236934 5.018467 1.923271 8.170299 4.374833 35 H 5.085782 6.138598 3.322419 10.949545 6.146257 36 H 6.883025 8.920788 3.350368 7.716593 8.183129 37 H 6.890697 9.102496 4.073076 5.635881 8.091115 38 H 8.082428 10.314766 5.836245 3.491381 9.116763 39 H 6.632151 8.682503 4.892003 3.495051 7.487267 40 H 5.126913 7.214471 2.524155 5.648955 6.214598 41 H 4.205614 4.556742 4.930912 10.716230 4.600317 42 H 7.149754 6.273198 8.285408 14.930591 7.160715 43 H 6.734073 6.123863 7.453805 14.712532 7.004706 44 H 3.259349 3.960019 4.091309 10.986347 4.117526 45 H 2.515493 4.185656 2.765591 9.230695 3.745527 46 H 5.641782 6.968416 2.991346 9.638843 6.671279 47 H 6.638333 7.928673 3.469659 10.542123 7.746930 48 H 6.090845 6.953594 4.180228 11.327961 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896519 3.919247 2.563507 1.534423 0.000000 16 C 5.451478 2.969470 2.523072 1.504214 2.481359 17 C 7.211719 4.789062 4.819098 3.915589 4.673558 18 C 6.672463 4.387701 4.272788 3.671321 4.347499 19 C 10.377994 8.975825 8.934456 8.921990 9.263421 20 C 7.387297 5.369409 5.286383 4.934340 5.478750 21 C 8.374882 6.411883 6.531465 6.147077 6.769752 22 C 9.255028 7.492881 7.598791 7.345469 7.885334 23 C 9.259125 7.685865 7.634348 7.544826 7.934190 24 C 8.374629 6.841814 6.603051 6.599908 6.872071 25 C 7.397479 5.642494 5.347184 5.237731 5.561892 26 C 3.316203 2.517892 1.524981 2.537842 2.998740 27 C 3.735574 3.585939 2.534092 3.623081 3.665553 28 C 4.403946 4.727779 3.809470 4.770808 4.657946 29 C 4.715029 5.087901 4.353908 5.125970 5.096595 30 C 4.383786 4.399084 3.851565 4.424419 4.637559 31 C 3.688587 3.113800 2.564737 3.127534 3.617185 32 H 3.130947 4.457737 5.221275 6.632458 7.638492 33 H 1.081084 2.861278 3.589964 4.875660 5.919138 34 H 4.381100 2.658089 1.923804 2.480358 3.077308 35 H 4.916029 2.739053 2.169165 1.093557 2.154789 36 H 8.130252 5.747203 5.878396 4.951789 5.672673 37 H 8.615750 6.563341 6.822459 6.313257 7.047950 38 H 10.091260 8.353751 8.560446 8.276652 8.864355 39 H 8.625429 7.299653 6.944828 7.075913 7.213841 40 H 6.849679 5.155487 4.630788 4.613403 4.789703 41 H 4.018586 3.824974 2.724823 3.863039 3.818565 42 H 5.547998 6.136045 5.437770 6.176811 6.060454 43 H 5.032413 5.080071 4.700885 5.099366 5.350148 44 H 2.725437 1.091295 2.189206 2.816845 4.227861 45 H 3.301899 1.091380 2.177689 2.730020 4.176175 46 H 6.076315 4.224451 2.785718 2.169520 1.092367 47 H 6.848968 4.712429 3.515193 2.172167 1.093082 48 H 5.880677 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161026 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299710 6.767793 27 C 4.873462 7.239192 6.556105 10.533282 7.373756 28 C 6.128310 8.532100 7.909046 11.868544 8.753724 29 C 6.579229 8.992131 8.556430 12.919289 9.552186 30 C 5.874460 8.221716 7.968681 12.739384 9.100331 31 C 4.532893 6.859823 6.616177 11.498363 7.771877 32 H 6.759476 7.926054 7.041853 8.887206 7.135311 33 H 5.733874 7.630287 7.224154 11.294921 8.086363 34 H 2.436320 4.187177 3.172124 7.107405 3.783535 35 H 2.119182 4.263135 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829342 2.742442 2.729791 4.583558 2.162950 38 H 6.867238 5.070630 4.648817 2.674285 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782289 4.034051 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768504 6.907817 42 H 7.643536 10.058872 9.632881 13.936945 10.622504 43 H 6.519900 8.782622 8.670868 13.633834 9.877282 44 H 3.386213 5.145615 5.014315 9.892363 6.135857 45 H 2.552527 3.923283 3.538358 8.138926 4.486224 46 H 2.767248 4.799252 4.189989 8.574630 5.085817 47 H 2.690992 4.482877 4.394826 9.432151 5.580345 48 H 3.436270 5.707383 5.404081 10.242601 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040292 9.082596 9.038868 7.930664 6.719321 27 C 8.705466 9.614344 9.370985 8.149459 7.063860 28 C 10.088786 10.997927 10.730242 9.486777 8.425435 29 C 10.851018 11.859843 11.718471 10.529495 9.386777 30 C 10.333759 11.442483 11.463919 10.369448 9.137867 31 C 8.979625 10.112091 10.194821 9.152688 7.889559 32 H 7.905834 8.355952 8.091705 7.332462 6.823983 33 H 9.102243 10.066483 10.126413 9.223694 8.166992 34 H 5.112890 6.007117 5.854246 4.737412 3.545494 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287546 4.290678 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051276 8.676763 7.403532 6.419224 42 H 11.928307 12.926134 12.755884 11.546302 10.425422 43 H 11.064420 12.225351 12.329760 11.281039 10.016780 44 H 7.100221 8.259282 8.573391 7.796348 6.559613 45 H 5.426195 6.528695 6.830065 6.111419 4.920041 46 H 6.442881 7.429726 7.308386 6.150474 4.920322 47 H 6.778488 7.934066 8.088428 7.122530 5.810873 48 H 7.832889 8.935626 8.935812 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645118 5.637801 6.466821 7.232424 7.238895 33 H 3.156634 3.668875 4.082644 4.086049 3.621161 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302353 8.315329 9.603056 10.032399 9.217267 37 H 8.342471 9.148844 10.519214 11.167775 10.526090 38 H 10.060714 10.637997 12.023836 12.856384 12.392933 39 H 8.154367 8.188495 9.471609 10.606733 10.588472 40 H 5.900476 6.128612 7.467406 8.477631 8.320650 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988567 4.928005 4.985128 4.051199 45 H 3.462574 4.491584 5.717452 6.140466 5.434907 46 H 3.324004 3.654304 4.734725 5.439769 5.222879 47 H 4.008389 4.727615 5.639646 5.960346 5.406272 48 H 2.666762 3.192210 3.928299 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495153 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005971 4.958749 0.000000 35 H 2.832797 7.123842 4.789510 3.483055 0.000000 36 H 7.857475 8.728009 8.554337 5.229406 5.206396 37 H 9.148610 8.359674 9.278999 5.640853 6.817412 38 H 11.046499 9.108845 10.906899 7.030398 8.943285 39 H 9.448907 7.389608 9.498293 5.025229 8.085042 40 H 7.131766 6.464448 7.579311 2.761451 5.629925 41 H 3.369445 5.293480 4.221900 3.170550 4.522596 42 H 3.390731 8.017044 4.853246 6.933335 6.064455 43 H 2.136240 8.028704 4.130994 6.557885 4.576311 44 H 2.806426 5.154479 2.687427 3.641696 2.564510 45 H 4.106439 4.594270 3.791856 2.555327 3.019870 46 H 4.248287 7.414988 6.252139 2.655726 3.062789 47 H 4.428777 8.594211 6.840480 3.887190 2.514401 48 H 3.065557 7.890618 5.742591 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313415 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301530 4.959275 4.305051 0.000000 40 H 4.762309 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811200 10.096622 7.340892 5.439283 42 H 11.095207 12.250923 13.927995 11.582131 9.496011 43 H 9.728920 11.173577 13.144596 11.552272 9.241171 44 H 6.036943 7.111098 9.066891 8.311496 6.116871 45 H 4.828998 5.526240 7.347000 6.683741 4.608253 46 H 5.810311 6.879194 8.455290 6.376667 4.040558 47 H 5.373040 6.965503 8.863768 7.540648 5.153430 48 H 6.703481 8.112984 9.925169 8.087683 5.702440 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985228 4.530362 0.000000 45 H 4.567432 7.199675 6.085398 1.772528 0.000000 46 H 3.495129 6.394543 6.057688 4.767558 4.406539 47 H 4.897054 6.874105 5.985672 4.912785 4.822189 48 H 3.556634 5.132397 4.544120 4.416970 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2582516259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000019 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2781 384. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000013 -0.000000117 -0.000000102 2 9 0.000000254 0.000000545 0.000000341 3 9 0.000000261 0.000000881 0.000000190 4 8 0.000000133 0.000000131 -0.000000097 5 7 -0.000000038 -0.000000067 0.000000632 6 7 0.000000061 -0.000000011 0.000000430 7 7 0.000000448 0.000000058 0.000000924 8 7 -0.000000068 -0.000000177 -0.000000391 9 7 -0.000000471 -0.000001267 -0.000000685 10 6 0.000000143 -0.000000124 0.000000633 11 6 0.000000158 0.000000021 0.000000708 12 6 0.000000174 0.000000096 0.000000234 13 6 0.000000066 0.000000371 0.000000036 14 6 0.000000003 0.000000088 -0.000000139 15 6 0.000000044 0.000000508 -0.000000269 16 6 -0.000000045 0.000000064 -0.000000093 17 6 -0.000000248 -0.000000338 -0.000000360 18 6 -0.000000139 -0.000000284 -0.000000236 19 6 -0.000000286 -0.000001162 -0.000000528 20 6 -0.000000191 -0.000000575 -0.000000391 21 6 -0.000000276 -0.000000771 -0.000000397 22 6 -0.000000306 -0.000001013 -0.000000478 23 6 -0.000000337 -0.000000942 -0.000000479 24 6 -0.000000256 -0.000000683 -0.000000500 25 6 -0.000000229 -0.000000515 -0.000000456 26 6 0.000000107 0.000000502 0.000000161 27 6 0.000000150 0.000000578 0.000000191 28 6 0.000000173 0.000000822 0.000000260 29 6 0.000000324 0.000000956 0.000000334 30 6 0.000000252 0.000000869 0.000000421 31 6 0.000000148 0.000000625 0.000000303 32 1 0.000000082 -0.000000259 0.000000701 33 1 0.000000184 0.000000373 0.000000669 34 1 -0.000000017 -0.000000126 0.000000117 35 1 0.000000062 0.000000352 -0.000000027 36 1 -0.000000199 -0.000000519 -0.000000367 37 1 -0.000000259 -0.000000847 -0.000000350 38 1 -0.000000361 -0.000001172 -0.000000479 39 1 -0.000000249 -0.000000666 -0.000000531 40 1 -0.000000150 -0.000000326 -0.000000421 41 1 0.000000100 0.000000472 0.000000088 42 1 0.000000331 0.000001133 0.000000401 43 1 0.000000301 0.000000984 0.000000442 44 1 0.000000088 0.000000193 0.000000418 45 1 0.000000045 -0.000000090 0.000000247 46 1 -0.000000015 0.000000369 -0.000000389 47 1 -0.000000011 0.000000436 -0.000000451 48 1 0.000000070 0.000000625 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000446 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 0.000000046 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= 2.32D-11 DEPred=-1.11D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -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 --- 0.00222 0.00258 0.00306 0.00385 0.00594 Eigenvalues --- 0.00810 0.00946 0.01281 0.01424 0.01622 Eigenvalues --- 0.01793 0.01879 0.02043 0.02058 0.02067 Eigenvalues --- 0.02129 0.02139 0.02172 0.02176 0.02180 Eigenvalues --- 0.02187 0.02202 0.02211 0.02213 0.02228 Eigenvalues --- 0.02235 0.02254 0.02260 0.02300 0.02409 Eigenvalues --- 0.02430 0.02489 0.03087 0.04490 0.04665 Eigenvalues --- 0.04847 0.05134 0.05442 0.05547 0.05604 Eigenvalues --- 0.05619 0.05921 0.06140 0.06627 0.07079 Eigenvalues --- 0.07424 0.08443 0.08683 0.09728 0.12729 Eigenvalues --- 0.15083 0.15411 0.15784 0.15907 0.15934 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16016 0.16054 0.16128 0.16900 0.18587 Eigenvalues --- 0.19086 0.19629 0.20719 0.21856 0.22024 Eigenvalues --- 0.22415 0.22820 0.22972 0.23370 0.23709 Eigenvalues --- 0.24061 0.24348 0.24709 0.24930 0.24983 Eigenvalues --- 0.25099 0.25214 0.25566 0.25882 0.26866 Eigenvalues --- 0.27672 0.27894 0.29308 0.29587 0.30773 Eigenvalues --- 0.32247 0.33525 0.34223 0.34442 0.34546 Eigenvalues --- 0.34574 0.34670 0.34788 0.34921 0.35328 Eigenvalues --- 0.35414 0.35451 0.35481 0.35488 0.35494 Eigenvalues --- 0.35685 0.35864 0.35958 0.36407 0.36789 Eigenvalues --- 0.39175 0.40018 0.40911 0.41704 0.42312 Eigenvalues --- 0.42998 0.43841 0.45378 0.45567 0.46523 Eigenvalues --- 0.46682 0.46795 0.46904 0.47491 0.47558 Eigenvalues --- 0.47924 0.48027 0.49563 0.51138 0.52153 Eigenvalues --- 0.52959 0.53968 0.54896 0.56563 0.59139 Eigenvalues --- 0.63189 0.67512 1.26036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.60537966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 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2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 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0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000021 0.000004 NO Predicted change in Energy=-8.945987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977249 6.694371 2 9 0 -2.005374 10.811611 2.790468 3 9 0 2.380422 9.362857 -0.051225 4 8 0 1.084753 8.431531 4.468647 5 7 0 1.112913 11.206997 5.095353 6 7 0 2.111526 10.935099 5.962653 7 7 0 2.702804 12.624619 4.577917 8 7 0 -0.487056 7.380681 6.491408 9 7 0 3.763377 4.203128 11.978396 10 6 0 3.037985 11.809897 5.611608 11 6 0 1.483570 12.211749 4.279361 12 6 0 -0.111175 10.438715 5.109422 13 6 0 -0.054419 9.196622 4.176824 14 6 0 -1.350910 8.340592 4.375886 15 6 0 -1.363112 7.114369 3.453562 16 6 0 -1.472199 7.893358 5.806946 17 6 0 -2.182726 7.278564 8.051756 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980400 4.686043 11.266890 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109196 6.369098 10.064292 22 6 0 0.820802 5.793632 10.914434 23 6 0 2.016787 5.278599 10.393129 24 6 0 2.266431 5.349711 9.015738 25 6 0 1.326853 5.924552 8.174060 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182084 9.293443 1.967003 28 6 0 1.293238 9.720932 0.652483 29 6 0 0.324965 10.502236 0.040648 30 6 0 -0.793887 10.863896 0.784490 31 6 0 -0.902679 10.436145 2.097903 32 1 0 3.987974 11.865126 6.126154 33 1 0 0.841895 12.607219 3.504378 34 1 0 0.914042 7.995905 5.326338 35 1 0 -2.211646 8.972418 4.139678 36 1 0 -2.732902 7.070630 8.958190 37 1 0 -1.018926 6.784521 10.485365 38 1 0 0.632211 5.747645 11.981601 39 1 0 3.191831 4.952239 8.612753 40 1 0 1.515726 5.973363 7.107563 41 1 0 1.958471 8.684673 2.413065 42 1 0 0.446197 10.817709 -0.989490 43 1 0 -1.583709 11.472973 0.358734 44 1 0 -0.939511 11.090529 4.826714 45 1 0 -0.259671 10.114535 6.140910 46 1 0 -0.479556 6.497710 3.633357 47 1 0 -2.255042 6.509373 3.635960 48 1 0 -1.366250 7.421434 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246169 4.793263 0.000000 5 N 5.441770 3.897760 5.612013 2.845482 0.000000 6 N 5.920272 5.198737 6.221814 3.090982 1.350321 7 N 7.628563 5.352467 5.672034 4.495778 2.192064 8 N 2.556261 5.270059 7.413332 2.768832 4.376022 9 N 9.350310 12.703092 13.162338 9.025006 10.171304 10 C 7.203510 5.864373 6.203875 4.066305 2.082285 11 C 6.599089 4.043503 5.260656 3.805908 1.346386 12 C 4.088024 3.017381 5.830764 2.422731 1.445284 13 C 4.036469 2.887282 4.881852 1.402939 2.499594 14 C 2.847953 3.007958 5.879386 2.439124 3.847640 15 C 3.716400 3.810747 5.599400 2.959283 5.057251 16 C 1.738193 4.230794 7.163818 2.935758 4.262555 17 C 1.715143 6.339955 9.530210 4.984418 5.918965 18 C 2.543650 6.355800 8.782930 4.081287 5.337499 19 C 8.190297 11.585778 12.261007 7.989885 9.170508 20 C 3.983503 7.641126 9.482816 4.759615 6.048884 21 C 4.700519 8.731548 10.839025 6.081972 7.041958 22 C 6.074956 9.958223 11.636901 6.969673 7.953085 23 C 6.765800 10.227046 11.220425 6.775629 8.001833 24 C 6.297190 9.318511 9.916055 5.618719 7.141976 25 C 4.981782 7.998134 8.977041 4.480362 6.117879 26 C 5.265522 2.375785 3.626384 2.357952 3.023890 27 C 6.424481 3.625302 2.348207 2.647752 3.667840 28 C 7.594247 4.079387 1.343648 4.033502 4.688284 29 C 7.840135 3.617693 2.351920 4.946946 5.164067 30 C 6.926088 2.344010 3.609401 4.797782 4.726219 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985886 6.939518 6.856062 4.792244 3.124366 33 H 6.789757 3.441049 5.053243 4.292455 2.136650 34 H 4.112713 4.783496 5.739078 0.977009 3.225526 35 H 2.843150 2.290316 6.229222 3.356639 4.118173 36 H 2.449579 7.250175 10.609898 6.048350 6.842612 37 H 4.424841 8.740823 11.367635 6.583236 7.290766 38 H 6.772131 10.820238 12.685224 7.990777 8.800910 39 H 7.122530 9.759211 9.755842 5.806795 7.471011 40 H 4.925249 7.378624 7.967723 3.632107 5.621581 41 H 6.562392 4.514240 2.590502 2.247862 3.777798 42 H 8.873687 4.505365 2.595797 5.991065 6.133626 43 H 7.366599 2.555099 4.509434 5.767361 5.456929 44 H 4.157037 2.315202 6.148259 3.360971 2.073204 45 H 3.491423 3.841726 6.773304 2.726984 2.042216 46 H 4.211109 4.652775 5.474001 2.623820 5.181773 47 H 3.465800 4.391634 6.574590 3.942371 5.961595 48 H 4.611160 3.471376 4.882536 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434647 6.429272 0.000000 9 N 9.178083 11.261146 7.633483 0.000000 10 C 1.321678 1.358174 5.728693 9.946111 0.000000 11 C 2.204004 1.321411 5.667075 11.340664 2.086282 12 C 2.432036 3.602659 3.376794 10.053730 3.471245 13 C 3.301939 4.417501 2.973570 10.018737 4.295437 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939647 3.172838 10.364797 6.787842 16 C 4.703139 6.428530 1.304543 8.894709 5.976554 17 C 6.014582 8.032202 2.306601 7.760989 7.330970 18 C 5.229328 7.360725 1.378566 6.863256 6.534604 19 C 8.242607 10.384624 6.487646 1.162970 9.095869 20 C 5.618644 7.859331 2.462813 5.393771 6.839198 21 C 6.527129 8.782892 3.732503 4.832395 7.702820 22 C 7.254019 9.505565 4.877743 3.510052 8.320536 23 C 7.185687 9.394218 5.090325 2.592351 8.158655 24 C 6.367251 8.532817 4.251914 3.511815 7.342847 25 C 5.532777 7.727638 2.870870 4.834555 6.643149 26 C 4.040229 4.387079 4.430798 11.355584 4.673329 27 C 4.418610 4.497354 5.187960 11.523991 4.802089 28 C 5.508330 5.082057 6.537528 12.838382 5.656929 29 C 6.200751 5.544857 7.212197 13.928793 6.332934 30 C 5.938002 5.451338 6.692970 13.799929 6.235322 31 C 4.926528 4.892790 5.367633 12.579615 5.455470 32 H 2.100652 2.150704 6.345830 9.643931 1.081798 33 H 3.232811 2.148434 6.164833 12.287099 3.146260 34 H 3.236931 5.018446 1.923269 8.170296 4.374820 35 H 5.085781 6.138603 3.322419 10.949545 6.146258 36 H 6.883011 8.920790 3.350368 7.716596 8.183117 37 H 6.890715 9.102526 4.073081 5.635881 8.091134 38 H 8.082437 10.314779 5.836248 3.491381 9.116768 39 H 6.632097 8.682423 4.891999 3.495051 7.487191 40 H 5.126853 7.214393 2.524149 5.648954 6.214522 41 H 4.205641 4.556730 4.930911 10.716226 4.600332 42 H 7.149782 6.273214 8.285406 14.930587 7.160747 43 H 6.734091 6.123887 7.453804 14.712530 7.004732 44 H 3.259346 3.960024 4.091319 10.986355 4.117526 45 H 2.515487 4.185657 2.765595 9.230704 3.745523 46 H 5.641785 6.968401 2.991346 9.638842 6.671274 47 H 6.638333 7.928666 3.469659 10.542123 7.746927 48 H 6.090852 6.953589 4.180228 11.327960 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386284 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211727 4.789071 4.819101 3.915589 4.673555 18 C 6.672460 4.387708 4.272789 3.671321 4.347498 19 C 10.377972 8.975827 8.934455 8.921990 9.263420 20 C 7.387288 5.369415 5.286384 4.934340 5.478749 21 C 8.374897 6.411904 6.531476 6.147081 6.769748 22 C 9.255035 7.492899 7.598799 7.345471 7.885331 23 C 9.259106 7.685869 7.634347 7.544826 7.934190 24 C 8.374586 6.841803 6.603041 6.599905 6.872073 25 C 7.397438 5.642481 5.347173 5.237727 5.561895 26 C 3.316197 2.517892 1.524981 2.537841 2.998737 27 C 3.735560 3.585940 2.534092 3.623079 3.665548 28 C 4.403935 4.727780 3.809470 4.770806 4.657941 29 C 4.715029 5.087900 4.353908 5.125969 5.096590 30 C 4.383794 4.399082 3.851564 4.424418 4.637556 31 C 3.688593 3.113797 2.564737 3.127533 3.617182 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589950 4.875657 5.919126 34 H 4.381080 2.658090 1.923804 2.480358 3.077309 35 H 4.916035 2.739052 2.169165 1.093557 2.154789 36 H 8.130263 5.747213 5.878399 4.951789 5.672668 37 H 8.615787 6.563376 6.822478 6.313264 7.047944 38 H 10.091281 8.353778 8.560459 8.276656 8.864350 39 H 8.625366 7.299630 6.944811 7.075908 7.213846 40 H 6.849614 5.155457 4.630765 4.613396 4.789710 41 H 4.018564 3.824976 2.724824 3.863038 3.818560 42 H 5.547999 6.136044 5.437770 6.176809 6.060449 43 H 5.032426 5.080068 4.700884 5.099365 5.350145 44 H 2.725445 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730016 4.176173 46 H 6.076300 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241900 2.830540 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503056 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239192 6.556105 10.533279 7.373755 28 C 6.128308 8.532100 7.909045 11.868541 8.753723 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874460 8.221718 7.968681 12.739381 9.100331 31 C 4.532893 6.859825 6.616178 11.498361 7.771877 32 H 6.759462 7.926035 7.041829 8.887160 7.135280 33 H 5.733877 7.630305 7.224158 11.294903 8.086360 34 H 2.436318 4.187177 3.172123 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607433 2.940127 37 H 4.829346 2.742438 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674285 3.408243 39 H 6.186753 5.883228 4.633996 2.675818 3.408380 40 H 3.782285 4.034055 2.686794 4.593742 2.151946 41 H 4.890205 7.135930 6.276851 9.768500 6.907816 42 H 7.643534 10.058872 9.632880 13.936942 10.622503 43 H 6.519900 8.782623 8.670869 13.633832 9.877282 44 H 3.386224 5.145634 5.014330 9.892371 6.135870 45 H 2.552526 3.923290 3.538366 8.138935 4.486233 46 H 2.767248 4.799247 4.189987 8.574629 5.085815 47 H 2.690991 4.482872 4.394823 9.432151 5.580343 48 H 3.436270 5.707380 5.404079 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040301 9.082604 9.038867 7.930653 6.719309 27 C 8.705474 9.614350 9.370982 8.149447 7.063847 28 C 10.088794 10.997933 10.730240 9.486765 8.425423 29 C 10.851026 11.859850 11.718469 10.529484 9.386766 30 C 10.333767 11.442490 11.463917 10.369437 9.137856 31 C 8.979635 10.112098 10.194820 9.152677 7.889548 32 H 7.905824 8.355935 8.091662 7.332397 6.823922 33 H 9.102264 10.066496 10.126399 9.223655 8.166956 34 H 5.112897 6.007122 5.854244 4.737400 3.545481 35 H 6.804309 8.074512 8.404142 7.546730 6.171443 36 H 2.932481 4.252814 5.275412 5.287552 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257022 9.051281 8.676760 7.403519 6.419212 42 H 11.928315 12.926140 12.755882 11.546291 10.425411 43 H 11.064429 12.225359 12.329758 11.281030 10.016770 44 H 7.100250 8.259307 8.573401 7.796343 6.559607 45 H 5.426221 6.528718 6.830074 6.111414 4.920033 46 H 6.442875 7.429720 7.308385 6.150477 4.920326 47 H 6.778479 7.934059 8.088428 7.122537 5.810881 48 H 7.832886 8.935623 8.935811 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645136 5.637828 6.466858 7.232461 7.238925 33 H 3.156613 3.668837 4.082606 4.086025 3.621153 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302355 8.315330 9.603056 10.032399 9.217268 37 H 8.342488 9.148859 10.519230 11.167792 10.526107 38 H 10.060726 10.638008 12.023847 12.856395 12.392945 39 H 8.154349 8.188475 9.471589 10.606714 10.588454 40 H 5.900454 6.128589 7.467384 8.477611 8.320630 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739524 3.988563 4.927999 4.985120 4.051191 45 H 3.462573 4.491586 5.717454 6.140465 5.434903 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008386 4.727610 5.639640 5.960341 5.406268 48 H 2.666759 3.192204 3.928293 4.235702 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495174 0.000000 33 H 3.120140 4.161997 0.000000 34 H 4.435994 5.005960 4.958727 0.000000 35 H 2.832797 7.123843 4.789520 3.483055 0.000000 36 H 7.857477 8.727989 8.554359 5.229406 5.206396 37 H 9.148628 8.359684 9.279044 5.640867 6.817420 38 H 11.046511 9.108841 10.906927 7.030407 8.943290 39 H 9.448890 7.389522 9.498233 5.025211 8.085036 40 H 7.131746 6.464368 7.579251 2.761423 5.629918 41 H 3.369445 5.293505 4.221857 3.170551 4.522595 42 H 3.390731 8.017085 4.853223 6.933336 6.064454 43 H 2.136241 8.028734 4.130999 6.557885 4.576311 44 H 2.806419 5.154478 2.687439 3.641700 2.564515 45 H 4.106434 4.594265 3.791863 2.555333 3.019862 46 H 4.248284 7.414986 6.252117 2.655728 3.062789 47 H 4.428774 8.594207 6.840473 3.887190 2.514400 48 H 3.065554 7.890625 5.742575 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313404 0.000000 38 H 4.713310 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762316 4.300231 4.958608 2.473383 0.000000 41 H 8.212964 8.811215 10.096632 7.340871 5.439259 42 H 11.095207 12.250939 13.928006 11.582112 9.495991 43 H 9.728921 11.173595 13.144608 11.552255 9.241152 44 H 6.036964 7.111142 9.066925 8.311479 6.116849 45 H 4.829006 5.526279 7.347031 6.683725 4.608228 46 H 5.810306 6.879186 8.455283 6.376673 4.040569 47 H 5.373034 6.965489 8.863757 7.540661 5.153447 48 H 6.703477 8.112980 9.925165 8.087685 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985220 4.530354 0.000000 45 H 4.567438 7.199674 6.085392 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767561 4.406540 47 H 4.897049 6.874099 5.985668 4.912790 4.822186 48 H 3.556629 5.132391 4.544116 4.416970 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586071313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000020 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000064 -0.000000053 -0.000000139 2 9 0.000000137 0.000000602 0.000000270 3 9 0.000000204 0.000000909 0.000000231 4 8 0.000000039 0.000000232 -0.000000224 5 7 0.000000249 0.000000161 0.000000382 6 7 0.000000101 -0.000000195 0.000000769 7 7 -0.000000103 0.000000186 0.000000720 8 7 -0.000000067 -0.000000029 -0.000000207 9 7 -0.000000410 -0.000001278 -0.000000632 10 6 0.000000117 -0.000000386 0.000000567 11 6 0.000000255 0.000000227 0.000000663 12 6 0.000000176 0.000000037 0.000000309 13 6 0.000000160 0.000000289 0.000000183 14 6 0.000000038 0.000000122 -0.000000070 15 6 -0.000000031 0.000000404 -0.000000287 16 6 -0.000000150 -0.000000083 -0.000000260 17 6 -0.000000115 -0.000000305 -0.000000423 18 6 -0.000000167 -0.000000493 -0.000000164 19 6 -0.000000363 -0.000001178 -0.000000597 20 6 -0.000000208 -0.000000510 -0.000000402 21 6 -0.000000269 -0.000000788 -0.000000448 22 6 -0.000000273 -0.000000970 -0.000000474 23 6 -0.000000356 -0.000000906 -0.000000477 24 6 -0.000000325 -0.000000688 -0.000000577 25 6 -0.000000145 -0.000000556 -0.000000388 26 6 0.000000272 0.000000470 0.000000205 27 6 0.000000188 0.000000559 0.000000158 28 6 0.000000208 0.000000813 0.000000198 29 6 0.000000308 0.000000959 0.000000374 30 6 0.000000251 0.000000876 0.000000394 31 6 0.000000143 0.000000697 0.000000163 32 1 0.000000147 -0.000000264 0.000000745 33 1 0.000000292 0.000000294 0.000000821 34 1 -0.000000094 -0.000000040 0.000000073 35 1 0.000000100 0.000000356 0.000000013 36 1 -0.000000175 -0.000000508 -0.000000343 37 1 -0.000000253 -0.000000814 -0.000000345 38 1 -0.000000352 -0.000001156 -0.000000470 39 1 -0.000000259 -0.000000690 -0.000000519 40 1 -0.000000167 -0.000000368 -0.000000399 41 1 0.000000105 0.000000472 0.000000118 42 1 0.000000335 0.000001126 0.000000422 43 1 0.000000307 0.000000977 0.000000453 44 1 0.000000147 0.000000130 0.000000433 45 1 0.000000014 -0.000000039 0.000000298 46 1 -0.000000005 0.000000370 -0.000000391 47 1 -0.000000008 0.000000419 -0.000000465 48 1 0.000000061 0.000000609 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000447 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 0.000000050 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= 3.77D-11 DEPred=-8.95D-12 R=-4.22D+00 Trust test=-4.22D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -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 --- 0.00224 0.00277 0.00297 0.00390 0.00525 Eigenvalues --- 0.00809 0.00948 0.01295 0.01410 0.01623 Eigenvalues --- 0.01793 0.01881 0.02043 0.02056 0.02067 Eigenvalues --- 0.02129 0.02139 0.02172 0.02177 0.02180 Eigenvalues --- 0.02188 0.02202 0.02211 0.02214 0.02229 Eigenvalues --- 0.02235 0.02254 0.02260 0.02300 0.02408 Eigenvalues --- 0.02431 0.02489 0.03094 0.04503 0.04671 Eigenvalues --- 0.04813 0.05143 0.05443 0.05549 0.05599 Eigenvalues --- 0.05629 0.05928 0.06157 0.06633 0.07126 Eigenvalues --- 0.07443 0.08435 0.08668 0.09738 0.12700 Eigenvalues --- 0.15072 0.15402 0.15803 0.15900 0.15939 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16018 0.16054 0.16130 0.16905 0.18636 Eigenvalues --- 0.19093 0.19561 0.20658 0.21816 0.22024 Eigenvalues --- 0.22398 0.22833 0.22947 0.23345 0.23728 Eigenvalues --- 0.24079 0.24377 0.24703 0.24923 0.24972 Eigenvalues --- 0.25082 0.25184 0.25568 0.25874 0.26891 Eigenvalues --- 0.27646 0.28010 0.29295 0.29598 0.30741 Eigenvalues --- 0.32294 0.33536 0.34234 0.34441 0.34546 Eigenvalues --- 0.34573 0.34673 0.34791 0.34920 0.35328 Eigenvalues --- 0.35414 0.35451 0.35483 0.35487 0.35496 Eigenvalues --- 0.35689 0.35869 0.35959 0.36407 0.36821 Eigenvalues --- 0.39166 0.40055 0.40887 0.41707 0.42308 Eigenvalues --- 0.42985 0.43927 0.45356 0.45442 0.46540 Eigenvalues --- 0.46701 0.46812 0.46984 0.47482 0.47552 Eigenvalues --- 0.47924 0.48033 0.49540 0.51140 0.52200 Eigenvalues --- 0.52770 0.53886 0.54821 0.56541 0.59103 Eigenvalues --- 0.62917 0.67577 1.25983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.14292617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23588558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15930 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94040 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 0.00000 0.00000 -0.00000 -0.00000 0.03941 D14 -1.56875 0.00000 0.00000 0.00001 0.00001 -1.56874 D15 2.56797 0.00000 0.00000 0.00001 0.00001 2.56798 D16 0.52849 0.00000 0.00000 0.00001 0.00001 0.52850 D17 1.53701 0.00000 0.00000 0.00002 0.00002 1.53702 D18 -0.60946 0.00000 0.00000 0.00002 0.00002 -0.60944 D19 -2.64894 0.00000 0.00000 0.00002 0.00002 -2.64892 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D50 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 -0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 -0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96193 -0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 -0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 -0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 -0.00000 -0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 -0.00000 0.00000 -0.00001 -0.00001 2.36089 D64 -0.80861 -0.00000 0.00000 -0.00000 -0.00000 -0.80861 D65 -1.77172 -0.00000 0.00000 -0.00001 -0.00001 -1.77172 D66 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-0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000020 0.000004 NO Predicted change in Energy=-8.965328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977250 6.694371 2 9 0 -2.005373 10.811607 2.790466 3 9 0 2.380434 9.362868 -0.051217 4 8 0 1.084755 8.431526 4.468647 5 7 0 1.112907 11.207000 5.095351 6 7 0 2.111535 10.935098 5.962633 7 7 0 2.702777 12.624645 4.577913 8 7 0 -0.487056 7.380674 6.491406 9 7 0 3.763370 4.203119 11.978399 10 6 0 3.037981 11.809910 5.611587 11 6 0 1.483543 12.211768 4.279370 12 6 0 -0.111174 10.438708 5.109427 13 6 0 -0.054417 9.196618 4.176825 14 6 0 -1.350907 8.340586 4.375885 15 6 0 -1.363107 7.114364 3.453560 16 6 0 -1.472198 7.893352 5.806944 17 6 0 -2.182724 7.278567 8.051757 18 6 0 -0.862546 7.032624 7.771372 19 6 0 2.980395 4.686034 11.266892 20 6 0 0.125103 6.437944 8.682746 21 6 0 -0.109183 6.369125 10.064296 22 6 0 0.820813 5.793657 10.914439 23 6 0 2.016783 5.278592 10.393131 24 6 0 2.266414 5.349676 9.015735 25 6 0 1.326838 5.924519 8.174057 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293247 9.720939 0.652488 29 6 0 0.324974 10.502242 0.040652 30 6 0 -0.793881 10.863898 0.784492 31 6 0 -0.902676 10.436144 2.097904 32 1 0 3.987977 11.865141 6.126120 33 1 0 0.841853 12.607244 3.504402 34 1 0 0.914044 7.995899 5.326337 35 1 0 -2.211644 8.972412 4.139676 36 1 0 -2.732899 7.070635 8.958192 37 1 0 -1.018902 6.784572 10.485370 38 1 0 0.632232 5.747692 11.981608 39 1 0 3.191804 4.952179 8.612749 40 1 0 1.515701 5.973308 7.107557 41 1 0 1.958477 8.684678 2.413070 42 1 0 0.446208 10.817717 -0.989485 43 1 0 -1.583704 11.472974 0.358735 44 1 0 -0.939516 11.090517 4.826725 45 1 0 -0.259663 10.114526 6.140915 46 1 0 -0.479550 6.497706 3.633355 47 1 0 -2.255036 6.509366 3.635956 48 1 0 -1.366245 7.421429 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793261 0.000000 5 N 5.441765 3.897756 5.612006 2.845488 0.000000 6 N 5.920279 5.198732 6.221784 3.090977 1.350321 7 N 7.628557 5.352453 5.672032 4.495796 2.192064 8 N 2.556261 5.270061 7.413333 2.768833 4.376028 9 N 9.350309 12.703095 13.162340 9.025009 10.171315 10 C 7.203514 5.864363 6.203848 4.066311 2.082285 11 C 6.599077 4.043491 5.260668 3.805928 1.346386 12 C 4.088017 3.017386 5.830762 2.422731 1.445284 13 C 4.036466 2.887284 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879388 2.439124 3.847641 15 C 3.716404 3.810749 5.599405 2.959282 5.057252 16 C 1.738193 4.230795 7.163819 2.935759 4.262558 17 C 1.715143 6.339953 9.530210 4.984417 5.918962 18 C 2.543650 6.355800 8.782930 4.081287 5.337501 19 C 8.190296 11.585780 12.261008 7.989887 9.170519 20 C 3.983503 7.641127 9.482817 4.759615 6.048889 21 C 4.700519 8.731539 10.839017 6.081963 7.041943 22 C 6.074956 9.958217 11.636894 6.969667 7.953074 23 C 6.765799 10.227047 11.220426 6.775631 8.001842 24 C 6.297189 9.318521 9.916065 5.618731 7.142005 25 C 4.981781 7.998144 8.977051 4.480375 6.117909 26 C 5.265520 2.375786 3.626384 2.357951 3.023885 27 C 6.424481 3.625302 2.348207 2.647750 3.667834 28 C 7.594248 4.079387 1.343648 4.033500 4.688276 29 C 7.840135 3.617692 2.351920 4.946945 5.164059 30 C 6.926087 2.344009 3.609401 4.797781 4.726211 31 C 5.605755 1.355196 4.068102 3.686298 3.693438 32 H 7.985896 6.939507 6.856023 4.792246 3.124365 33 H 6.789737 3.441033 5.053280 4.292481 2.136650 34 H 4.112713 4.783497 5.739076 0.977009 3.225534 35 H 2.843149 2.290317 6.229223 3.356639 4.118172 36 H 2.449580 7.250173 10.609899 6.048349 6.842608 37 H 4.424842 8.740805 11.367619 6.583220 7.290733 38 H 6.772132 10.820226 12.685212 7.990765 8.800888 39 H 7.122528 9.759227 9.755860 5.806814 7.471056 40 H 4.925248 7.378643 7.967743 3.632134 5.621632 41 H 6.562392 4.514240 2.590502 2.247860 3.777794 42 H 8.873688 4.505365 2.595797 5.991064 6.133617 43 H 7.366598 2.555098 4.509434 5.767360 5.456920 44 H 4.157019 2.315209 6.148265 3.360971 2.073203 45 H 3.491420 3.841735 6.773300 2.726981 2.042217 46 H 4.211114 4.652777 5.474005 2.623819 5.181776 47 H 3.465807 4.391635 6.574595 3.942370 5.961597 48 H 4.611164 3.471378 4.882542 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434659 6.429286 0.000000 9 N 9.178102 11.261179 7.633483 0.000000 10 C 1.321678 1.358174 5.728708 9.946143 0.000000 11 C 2.204004 1.321411 5.667083 11.340685 2.086282 12 C 2.432036 3.602659 3.376792 10.053728 3.471245 13 C 3.301934 4.417506 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939653 3.172838 10.364796 6.787843 16 C 4.703148 6.428536 1.304543 8.894709 5.976564 17 C 6.014592 8.032201 2.306601 7.760988 7.330980 18 C 5.229341 7.360734 1.378566 6.863255 6.534619 19 C 8.242626 10.384654 6.487647 1.162970 9.095900 20 C 5.618659 7.859347 2.462813 5.393770 6.839218 21 C 6.527124 8.782884 3.732500 4.832395 7.702818 22 C 7.254017 9.505564 4.877741 3.510052 8.320539 23 C 7.185704 9.394244 5.090325 2.592351 8.158684 24 C 6.367289 8.532869 4.251916 3.511815 7.342899 25 C 5.532816 7.727687 2.870874 4.834555 6.643199 26 C 4.040214 4.387076 4.430798 11.355586 4.673316 27 C 4.418587 4.497355 5.187960 11.523992 4.802070 28 C 5.508304 5.082052 6.537529 12.838384 5.656904 29 C 6.200727 5.544843 7.212198 13.928794 6.332908 30 C 5.937984 5.451321 6.692971 13.799930 6.235299 31 C 4.926515 4.892778 5.367634 12.579617 5.455454 32 H 2.100652 2.150704 6.345848 9.643972 1.081798 33 H 3.232811 2.148434 6.164838 12.287116 3.146260 34 H 3.236935 5.018465 1.923270 8.170298 4.374832 35 H 5.085783 6.138599 3.322419 10.949545 6.146258 36 H 6.883022 8.920787 3.350368 7.716593 8.183126 37 H 6.890693 9.102493 4.073075 5.635881 8.091111 38 H 8.082424 10.314763 5.836245 3.491381 9.116759 39 H 6.632150 8.682498 4.892003 3.495051 7.487263 40 H 5.126912 7.214467 2.524155 5.648955 6.214595 41 H 4.205617 4.556739 4.930911 10.716227 4.600317 42 H 7.149757 6.273198 8.285407 14.930589 7.160718 43 H 6.734075 6.123866 7.453805 14.712531 7.004709 44 H 3.259349 3.960019 4.091310 10.986348 4.117526 45 H 2.515492 4.185656 2.765592 9.230696 3.745527 46 H 5.641782 6.968413 2.991345 9.638841 6.671277 47 H 6.638333 7.928671 3.469658 10.542122 7.746929 48 H 6.090846 6.953593 4.180228 11.327960 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386291 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969471 2.523072 1.504214 2.481359 17 C 7.211719 4.789062 4.819098 3.915589 4.673559 18 C 6.672462 4.387701 4.272788 3.671321 4.347499 19 C 10.377991 8.975825 8.934456 8.921990 9.263420 20 C 7.387295 5.369409 5.286382 4.934339 5.478750 21 C 8.374881 6.411883 6.531465 6.147077 6.769751 22 C 9.255026 7.492881 7.598790 7.345468 7.885334 23 C 9.259122 7.685865 7.634347 7.544826 7.934189 24 C 8.374626 6.841814 6.603051 6.599907 6.872070 25 C 7.397476 5.642495 5.347183 5.237730 5.561891 26 C 3.316202 2.517892 1.524981 2.537842 2.998740 27 C 3.735572 3.585939 2.534092 3.623081 3.665552 28 C 4.403943 4.727779 3.809470 4.770808 4.657945 29 C 4.715028 5.087901 4.353908 5.125971 5.096594 30 C 4.383787 4.399084 3.851565 4.424419 4.637559 31 C 3.688587 3.113800 2.564738 3.127534 3.617185 32 H 3.130947 4.457736 5.221275 6.632458 7.638492 33 H 1.081084 2.861279 3.589962 4.875659 5.919136 34 H 4.381098 2.658089 1.923804 2.480358 3.077307 35 H 4.916030 2.739053 2.169165 1.093557 2.154789 36 H 8.130253 5.747204 5.878396 4.951789 5.672673 37 H 8.615749 6.563341 6.822458 6.313257 7.047950 38 H 10.091258 8.353751 8.560445 8.276652 8.864355 39 H 8.625425 7.299653 6.944828 7.075913 7.213840 40 H 6.849676 5.155487 4.630787 4.613403 4.789701 41 H 4.018582 3.824973 2.724823 3.863039 3.818564 42 H 5.547997 6.136045 5.437770 6.176811 6.060453 43 H 5.032414 5.080071 4.700885 5.099366 5.350148 44 H 2.725439 1.091295 2.189206 2.816846 4.227861 45 H 3.301899 1.091380 2.177689 2.730020 4.176175 46 H 6.076312 4.224451 2.785718 2.169520 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880675 4.241902 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161026 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767793 27 C 4.873462 7.239191 6.556105 10.533280 7.373755 28 C 6.128310 8.532100 7.909045 11.868542 8.753723 29 C 6.579229 8.992131 8.556429 12.919287 9.552185 30 C 5.874461 8.221717 7.968681 12.739383 9.100331 31 C 4.532894 6.859824 6.616177 11.498362 7.771877 32 H 6.759474 7.926051 7.041849 8.887200 7.135306 33 H 5.733875 7.630289 7.224154 11.294918 8.086362 34 H 2.436319 4.187177 3.172124 7.107404 3.783534 35 H 2.119182 4.263135 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829342 2.742442 2.729791 4.583558 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034051 2.686794 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768502 6.907815 42 H 7.643536 10.058873 9.632880 13.936944 10.622503 43 H 6.519901 8.782622 8.670869 13.633834 9.877282 44 H 3.386215 5.145616 5.014317 9.892363 6.135858 45 H 2.552527 3.923283 3.538359 8.138927 4.486224 46 H 2.767248 4.799252 4.189989 8.574629 5.085816 47 H 2.690992 4.482878 4.394825 9.432150 5.580344 48 H 3.436270 5.707384 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040292 9.082596 9.038867 7.930663 6.719320 27 C 8.705465 9.614342 9.370983 8.149457 7.063858 28 C 10.088785 10.997926 10.730241 9.486775 8.425434 29 C 10.851017 11.859842 11.718470 10.529494 9.386775 30 C 10.333758 11.442483 11.463918 10.369447 9.137866 31 C 8.979625 10.112091 10.194820 9.152687 7.889558 32 H 7.905829 8.355946 8.091699 7.332458 6.823979 33 H 9.102242 10.066482 10.126410 9.223691 8.166989 34 H 5.112889 6.007116 5.854245 4.737411 3.545494 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275410 5.287546 4.290678 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051274 8.676761 7.403530 6.419223 42 H 11.928306 12.926133 12.755883 11.546300 10.425421 43 H 11.064420 12.225351 12.329759 11.281039 10.016779 44 H 7.100222 8.259282 8.573392 7.796349 6.559614 45 H 5.426195 6.528696 6.830066 6.111420 4.920042 46 H 6.442880 7.429725 7.308385 6.150473 4.920321 47 H 6.778488 7.934065 8.088427 7.122529 5.810872 48 H 7.832889 8.935625 8.935811 7.822515 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645120 5.637803 6.466824 7.232427 7.238898 33 H 3.156631 3.668869 4.082638 4.086045 3.621159 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104270 36 H 7.302353 8.315329 9.603056 10.032399 9.217267 37 H 8.342470 9.148843 10.519213 11.167775 10.526090 38 H 10.060713 10.637996 12.023834 12.856383 12.392933 39 H 8.154366 8.188494 9.471607 10.606731 10.588471 40 H 5.900475 6.128610 7.467405 8.477630 8.320649 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988566 4.928005 4.985127 4.051199 45 H 3.462574 4.491584 5.717453 6.140466 5.434907 46 H 3.324003 3.654303 4.734723 5.439768 5.222878 47 H 4.008388 4.727614 5.639645 5.960345 5.406272 48 H 2.666762 3.192209 3.928299 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495155 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435994 5.005971 4.958746 0.000000 35 H 2.832798 7.123843 4.789512 3.483055 0.000000 36 H 7.857475 8.728006 8.554339 5.229405 5.206396 37 H 9.148610 8.359669 9.279000 5.640852 6.817412 38 H 11.046499 9.108838 10.906898 7.030397 8.943285 39 H 9.448906 7.389604 9.498289 5.025228 8.085042 40 H 7.131765 6.464446 7.579308 2.761451 5.629924 41 H 3.369445 5.293482 4.221894 3.170549 4.522596 42 H 3.390731 8.017048 4.853242 6.933335 6.064456 43 H 2.136240 8.028708 4.130994 6.557885 4.576312 44 H 2.806426 5.154479 2.687429 3.641697 2.564511 45 H 4.106439 4.594269 3.791857 2.555328 3.019869 46 H 4.248286 7.414987 6.252135 2.655725 3.062789 47 H 4.428777 8.594210 6.840479 3.887189 2.514401 48 H 3.065557 7.890619 5.742588 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313415 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762309 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811198 10.096620 7.340889 5.439281 42 H 11.095207 12.250922 13.927994 11.582129 9.496009 43 H 9.728921 11.173578 13.144596 11.552271 9.241170 44 H 6.036944 7.111099 9.066892 8.311496 6.116872 45 H 4.828998 5.526240 7.347001 6.683742 4.608254 46 H 5.810311 6.879193 8.455289 6.376665 4.040557 47 H 5.373041 6.965503 8.863767 7.540647 5.153429 48 H 6.703481 8.112983 9.925168 8.087682 5.702439 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985227 4.530362 0.000000 45 H 4.567432 7.199675 6.085398 1.772528 0.000000 46 H 3.495128 6.394542 6.057687 4.767558 4.406539 47 H 4.897053 6.874105 5.985672 4.912786 4.822189 48 H 3.556634 5.132396 4.544120 4.416970 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583442579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000020 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 42. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000022 -0.000000106 -0.000000135 2 9 0.000000265 0.000000535 0.000000356 3 9 0.000000260 0.000000878 0.000000197 4 8 0.000000115 0.000000099 -0.000000010 5 7 -0.000000026 -0.000000070 0.000000617 6 7 0.000000068 -0.000000027 0.000000428 7 7 0.000000432 0.000000045 0.000000920 8 7 -0.000000077 -0.000000190 -0.000000355 9 7 -0.000000457 -0.000001278 -0.000000674 10 6 0.000000150 -0.000000101 0.000000638 11 6 0.000000167 0.000000053 0.000000703 12 6 0.000000143 0.000000078 0.000000242 13 6 0.000000066 0.000000314 0.000000054 14 6 0.000000014 0.000000155 -0.000000128 15 6 0.000000035 0.000000488 -0.000000287 16 6 -0.000000028 0.000000070 -0.000000113 17 6 -0.000000226 -0.000000352 -0.000000349 18 6 -0.000000137 -0.000000285 -0.000000242 19 6 -0.000000308 -0.000001146 -0.000000541 20 6 -0.000000193 -0.000000572 -0.000000390 21 6 -0.000000268 -0.000000781 -0.000000392 22 6 -0.000000313 -0.000001004 -0.000000474 23 6 -0.000000326 -0.000000948 -0.000000490 24 6 -0.000000247 -0.000000694 -0.000000487 25 6 -0.000000231 -0.000000507 -0.000000448 26 6 0.000000081 0.000000513 0.000000157 27 6 0.000000171 0.000000579 0.000000165 28 6 0.000000178 0.000000827 0.000000263 29 6 0.000000316 0.000000952 0.000000331 30 6 0.000000263 0.000000868 0.000000401 31 6 0.000000138 0.000000634 0.000000324 32 1 0.000000080 -0.000000263 0.000000701 33 1 0.000000190 0.000000368 0.000000679 34 1 -0.000000012 -0.000000071 0.000000051 35 1 0.000000060 0.000000363 -0.000000032 36 1 -0.000000198 -0.000000510 -0.000000373 37 1 -0.000000256 -0.000000849 -0.000000352 38 1 -0.000000359 -0.000001171 -0.000000480 39 1 -0.000000252 -0.000000667 -0.000000531 40 1 -0.000000151 -0.000000330 -0.000000418 41 1 0.000000100 0.000000477 0.000000081 42 1 0.000000329 0.000001135 0.000000403 43 1 0.000000303 0.000000983 0.000000445 44 1 0.000000086 0.000000194 0.000000402 45 1 0.000000040 -0.000000105 0.000000244 46 1 -0.000000015 0.000000363 -0.000000388 47 1 -0.000000014 0.000000435 -0.000000449 48 1 0.000000068 0.000000620 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000445 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 0.000000041 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= -2.09D-11 DEPred=-8.97D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -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 --- 0.00221 0.00253 0.00306 0.00386 0.00555 Eigenvalues --- 0.00809 0.00946 0.01292 0.01425 0.01623 Eigenvalues --- 0.01793 0.01881 0.02042 0.02059 0.02067 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02181 Eigenvalues --- 0.02188 0.02202 0.02211 0.02214 0.02229 Eigenvalues --- 0.02235 0.02255 0.02261 0.02298 0.02406 Eigenvalues --- 0.02431 0.02488 0.03087 0.04497 0.04671 Eigenvalues --- 0.04859 0.05147 0.05454 0.05549 0.05599 Eigenvalues --- 0.05646 0.05928 0.06143 0.06627 0.07092 Eigenvalues --- 0.07392 0.08433 0.08698 0.09732 0.12702 Eigenvalues --- 0.15092 0.15399 0.15792 0.15910 0.15935 Eigenvalues --- 0.15998 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16018 0.16055 0.16135 0.16928 0.18616 Eigenvalues --- 0.19107 0.19581 0.20685 0.21852 0.22028 Eigenvalues --- 0.22408 0.22789 0.22930 0.23362 0.23717 Eigenvalues --- 0.24078 0.24348 0.24716 0.24917 0.24975 Eigenvalues --- 0.25096 0.25173 0.25561 0.25869 0.26890 Eigenvalues --- 0.27671 0.27966 0.29309 0.29602 0.30771 Eigenvalues --- 0.32309 0.33594 0.34282 0.34443 0.34546 Eigenvalues --- 0.34579 0.34675 0.34792 0.34964 0.35327 Eigenvalues --- 0.35414 0.35451 0.35484 0.35490 0.35497 Eigenvalues --- 0.35688 0.35877 0.35960 0.36418 0.36941 Eigenvalues --- 0.39153 0.40095 0.40899 0.41711 0.42311 Eigenvalues --- 0.43005 0.43864 0.45379 0.45562 0.46544 Eigenvalues --- 0.46689 0.46812 0.46918 0.47523 0.47565 Eigenvalues --- 0.47949 0.48045 0.49718 0.51149 0.52149 Eigenvalues --- 0.52880 0.53923 0.54777 0.56466 0.59101 Eigenvalues --- 0.63048 0.67686 1.25976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.16948493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20549355D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 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2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 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0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000019 0.000004 NO Predicted change in Energy=-7.321418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977251 6.694372 2 9 0 -2.005374 10.811609 2.790467 3 9 0 2.380423 9.362859 -0.051224 4 8 0 1.084753 8.431532 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111523 10.935101 5.962654 7 7 0 2.702803 12.624619 4.577917 8 7 0 -0.487056 7.380681 6.491408 9 7 0 3.763376 4.203126 11.978395 10 6 0 3.037983 11.809899 5.611610 11 6 0 1.483570 12.211749 4.279361 12 6 0 -0.111176 10.438715 5.109422 13 6 0 -0.054419 9.196622 4.176824 14 6 0 -1.350909 8.340591 4.375886 15 6 0 -1.363111 7.114368 3.453562 16 6 0 -1.472199 7.893358 5.806946 17 6 0 -2.182725 7.278566 8.051757 18 6 0 -0.862547 7.032627 7.771373 19 6 0 2.980400 4.686041 11.266889 20 6 0 0.125103 6.437947 8.682746 21 6 0 -0.109194 6.369101 10.064292 22 6 0 0.820804 5.793635 10.914435 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266429 5.349707 9.015737 25 6 0 1.326851 5.924548 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182085 9.293443 1.967003 28 6 0 1.293239 9.720933 0.652483 29 6 0 0.324965 10.502236 0.040648 30 6 0 -0.793887 10.863896 0.784489 31 6 0 -0.902680 10.436144 2.097903 32 1 0 3.987971 11.865128 6.126157 33 1 0 0.841895 12.607219 3.504377 34 1 0 0.914042 7.995905 5.326339 35 1 0 -2.211646 8.972417 4.139678 36 1 0 -2.732901 7.070633 8.958191 37 1 0 -1.018923 6.784527 10.485366 38 1 0 0.632214 5.747649 11.981602 39 1 0 3.191828 4.952231 8.612752 40 1 0 1.515723 5.973357 7.107562 41 1 0 1.958472 8.684674 2.413065 42 1 0 0.446197 10.817709 -0.989490 43 1 0 -1.583710 11.472971 0.358733 44 1 0 -0.939512 11.090529 4.826713 45 1 0 -0.259673 10.114536 6.140909 46 1 0 -0.479554 6.497710 3.633357 47 1 0 -2.255040 6.509371 3.635960 48 1 0 -1.366249 7.421433 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793264 0.000000 5 N 5.441768 3.897761 5.612014 2.845482 0.000000 6 N 5.920269 5.198737 6.221816 3.090982 1.350321 7 N 7.628561 5.352468 5.672033 4.495777 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376022 9 N 9.350310 12.703093 13.162338 9.025007 10.171306 10 C 7.203507 5.864374 6.203876 4.066305 2.082285 11 C 6.599087 4.043504 5.260655 3.805907 1.346386 12 C 4.088022 3.017381 5.830764 2.422731 1.445284 13 C 4.036468 2.887281 4.881852 1.402939 2.499594 14 C 2.847953 3.007958 5.879386 2.439124 3.847640 15 C 3.716401 3.810747 5.599400 2.959283 5.057251 16 C 1.738193 4.230794 7.163818 2.935758 4.262555 17 C 1.715142 6.339954 9.530210 4.984417 5.918963 18 C 2.543650 6.355799 8.782930 4.081287 5.337498 19 C 8.190297 11.585779 12.261007 7.989885 9.170510 20 C 3.983503 7.641126 9.482817 4.759614 6.048884 21 C 4.700519 8.731547 10.839024 6.081970 7.041956 22 C 6.074956 9.958223 11.636900 6.969672 7.953083 23 C 6.765800 10.227046 11.220425 6.775629 8.001834 24 C 6.297190 9.318512 9.916056 5.618720 7.141980 25 C 4.981782 7.998135 8.977042 4.480363 6.117882 26 C 5.265521 2.375785 3.626384 2.357952 3.023891 27 C 6.424481 3.625302 2.348207 2.647752 3.667840 28 C 7.594247 4.079387 1.343648 4.033502 4.688284 29 C 7.840135 3.617693 2.351920 4.946947 5.164068 30 C 6.926087 2.344010 3.609401 4.797782 4.726219 31 C 5.605756 1.355196 4.068102 3.686298 3.693445 32 H 7.985883 6.939519 6.856063 4.792243 3.124366 33 H 6.789755 3.441050 5.053241 4.292454 2.136650 34 H 4.112712 4.783495 5.739078 0.977009 3.225526 35 H 2.843150 2.290315 6.229222 3.356639 4.118173 36 H 2.449579 7.250174 10.609899 6.048349 6.842610 37 H 4.424841 8.740821 11.367633 6.583234 7.290762 38 H 6.772131 10.820236 12.685222 7.990775 8.800907 39 H 7.122530 9.759212 9.755844 5.806797 7.471017 40 H 4.925249 7.378626 7.967725 3.632110 5.621587 41 H 6.562392 4.514240 2.590502 2.247862 3.777798 42 H 8.873687 4.505366 2.595797 5.991066 6.133627 43 H 7.366598 2.555099 4.509434 5.767361 5.456930 44 H 4.157035 2.315201 6.148259 3.360971 2.073204 45 H 3.491421 3.841725 6.773304 2.726984 2.042216 46 H 4.211111 4.652775 5.474001 2.623820 5.181773 47 H 3.465802 4.391633 6.574590 3.942371 5.961595 48 H 4.611161 3.471376 4.882537 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434647 6.429272 0.000000 9 N 9.178085 11.261148 7.633483 0.000000 10 C 1.321678 1.358174 5.728693 9.946112 0.000000 11 C 2.204004 1.321411 5.667075 11.340666 2.086282 12 C 2.432036 3.602659 3.376795 10.053732 3.471245 13 C 3.301940 4.417501 2.973570 10.018737 4.295437 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939647 3.172838 10.364795 6.787842 16 C 4.703139 6.428530 1.304543 8.894709 5.976554 17 C 6.014579 8.032200 2.306601 7.760989 7.330968 18 C 5.229327 7.360724 1.378566 6.863256 6.534603 19 C 8.242609 10.384625 6.487646 1.162970 9.095870 20 C 5.618644 7.859330 2.462813 5.393771 6.839197 21 C 6.527126 8.782889 3.732503 4.832395 7.702816 22 C 7.254016 9.505563 4.877743 3.510052 8.320533 23 C 7.185688 9.394219 5.090325 2.592351 8.158656 24 C 6.367255 8.532820 4.251914 3.511815 7.342851 25 C 5.532781 7.727641 2.870871 4.834555 6.643153 26 C 4.040230 4.387079 4.430798 11.355585 4.673330 27 C 4.418611 4.497354 5.187960 11.523991 4.802089 28 C 5.508331 5.082057 6.537528 12.838383 5.656930 29 C 6.200752 5.544857 7.212197 13.928793 6.332935 30 C 5.938003 5.451338 6.692970 13.799929 6.235323 31 C 4.926529 4.892791 5.367633 12.579616 5.455471 32 H 2.100652 2.150704 6.345829 9.643932 1.081798 33 H 3.232811 2.148434 6.164833 12.287100 3.146260 34 H 3.236932 5.018445 1.923269 8.170296 4.374820 35 H 5.085781 6.138603 3.322419 10.949545 6.146258 36 H 6.883008 8.920787 3.350368 7.716596 8.183114 37 H 6.890710 9.102520 4.073080 5.635881 8.091128 38 H 8.082434 10.314776 5.836247 3.491381 9.116764 39 H 6.632104 8.682429 4.891999 3.495051 7.487197 40 H 5.126860 7.214399 2.524149 5.648954 6.214529 41 H 4.205642 4.556729 4.930911 10.716226 4.600333 42 H 7.149784 6.273215 8.285407 14.930588 7.160748 43 H 6.734092 6.123888 7.453804 14.712530 7.004733 44 H 3.259346 3.960024 4.091320 10.986357 4.117526 45 H 2.515486 4.185657 2.765595 9.230706 3.745523 46 H 5.641785 6.968401 2.991345 9.638840 6.671274 47 H 6.638333 7.928666 3.469658 10.542121 7.746927 48 H 6.090852 6.953589 4.180228 11.327959 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211725 4.789070 4.819101 3.915589 4.673555 18 C 6.672459 4.387707 4.272789 3.671321 4.347497 19 C 10.377973 8.975829 8.934456 8.921990 9.263419 20 C 7.387288 5.369415 5.286384 4.934340 5.478748 21 C 8.374894 6.411903 6.531475 6.147080 6.769748 22 C 9.255034 7.492898 7.598798 7.345471 7.885330 23 C 9.259107 7.685870 7.634348 7.544826 7.934188 24 C 8.374589 6.841806 6.603043 6.599904 6.872072 25 C 7.397441 5.642484 5.347174 5.237727 5.561893 26 C 3.316197 2.517892 1.524981 2.537841 2.998737 27 C 3.735559 3.585940 2.534092 3.623079 3.665549 28 C 4.403935 4.727780 3.809470 4.770806 4.657941 29 C 4.715028 5.087900 4.353908 5.125969 5.096590 30 C 4.383794 4.399082 3.851564 4.424418 4.637556 31 C 3.688593 3.113797 2.564737 3.127533 3.617182 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589949 4.875657 5.919125 34 H 4.381080 2.658090 1.923804 2.480358 3.077308 35 H 4.916035 2.739052 2.169165 1.093557 2.154789 36 H 8.130261 5.747212 5.878398 4.951789 5.672669 37 H 8.615782 6.563373 6.822476 6.313263 7.047945 38 H 10.091278 8.353776 8.560458 8.276656 8.864350 39 H 8.625371 7.299634 6.944813 7.075908 7.213843 40 H 6.849619 5.155462 4.630768 4.613397 4.789708 41 H 4.018563 3.824976 2.724824 3.863038 3.818560 42 H 5.547998 6.136044 5.437770 6.176809 6.060449 43 H 5.032427 5.080068 4.700884 5.099365 5.350145 44 H 2.725445 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730016 4.176173 46 H 6.076299 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241900 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503056 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239192 6.556105 10.533279 7.373755 28 C 6.128308 8.532100 7.909045 11.868541 8.753723 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874459 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859825 6.616177 11.498361 7.771877 32 H 6.759461 7.926032 7.041827 8.887161 7.135279 33 H 5.733877 7.630303 7.224157 11.294904 8.086360 34 H 2.436318 4.187176 3.172123 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607433 2.940127 37 H 4.829346 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070628 4.648817 2.674285 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782285 4.034055 2.686794 4.593742 2.151946 41 H 4.890205 7.135930 6.276851 9.768500 6.907816 42 H 7.643534 10.058872 9.632880 13.936943 10.622503 43 H 6.519900 8.782623 8.670869 13.633833 9.877282 44 H 3.386224 5.145633 5.014331 9.892373 6.135871 45 H 2.552525 3.923289 3.538366 8.138937 4.486234 46 H 2.767248 4.799248 4.189987 8.574627 5.085814 47 H 2.690992 4.482873 4.394823 9.432149 5.580343 48 H 3.436270 5.707381 5.404079 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040300 9.082603 9.038867 7.930654 6.719310 27 C 8.705473 9.614349 9.370982 8.149448 7.063849 28 C 10.088793 10.997932 10.730240 9.486766 8.425425 29 C 10.851025 11.859849 11.718469 10.529485 9.386767 30 C 10.333766 11.442490 11.463917 10.369438 9.137857 31 C 8.979634 10.112098 10.194820 9.152678 7.889549 32 H 7.905820 8.355931 8.091663 7.332401 6.823926 33 H 9.102262 10.066495 10.126399 9.223658 8.166958 34 H 5.112896 6.007121 5.854244 4.737402 3.545482 35 H 6.804309 8.074512 8.404142 7.546730 6.171443 36 H 2.932482 4.252814 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257021 9.051280 8.676761 7.403520 6.419213 42 H 11.928314 12.926139 12.755882 11.546292 10.425412 43 H 11.064428 12.225358 12.329759 11.281031 10.016771 44 H 7.100249 8.259307 8.573402 7.796346 6.559610 45 H 5.426220 6.528718 6.830076 6.111417 4.920036 46 H 6.442875 7.429720 7.308383 6.150475 4.920324 47 H 6.778480 7.934058 8.088426 7.122534 5.810878 48 H 7.832886 8.935623 8.935810 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645137 5.637829 6.466859 7.232462 7.238926 33 H 3.156612 3.668835 4.082604 4.086024 3.621153 34 H 3.196447 3.611175 4.996443 5.879391 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302354 8.315330 9.603056 10.032399 9.217267 37 H 8.342486 9.148858 10.519228 11.167790 10.526106 38 H 10.060725 10.638007 12.023846 12.856394 12.392944 39 H 8.154351 8.188477 9.471591 10.606716 10.588456 40 H 5.900456 6.128591 7.467387 8.477613 8.320632 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739524 3.988562 4.927998 4.985119 4.051191 45 H 3.462573 4.491587 5.717454 6.140465 5.434902 46 H 3.324001 3.654299 4.734720 5.439764 5.222876 47 H 4.008386 4.727610 5.639640 5.960341 5.406268 48 H 2.666759 3.192205 3.928293 4.235702 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495175 0.000000 33 H 3.120140 4.161997 0.000000 34 H 4.435994 5.005960 4.958726 0.000000 35 H 2.832796 7.123842 4.789520 3.483054 0.000000 36 H 7.857476 8.727986 8.554358 5.229405 5.206396 37 H 9.148626 8.359677 9.279041 5.640864 6.817420 38 H 11.046510 9.108836 10.906924 7.030406 8.943290 39 H 9.448892 7.389529 9.498237 5.025213 8.085037 40 H 7.131748 6.464375 7.579255 2.761426 5.629918 41 H 3.369445 5.293506 4.221855 3.170552 4.522595 42 H 3.390731 8.017087 4.853222 6.933336 6.064454 43 H 2.136241 8.028736 4.130999 6.557885 4.576310 44 H 2.806418 5.154478 2.687440 3.641700 2.564515 45 H 4.106433 4.594265 3.791863 2.555333 3.019862 46 H 4.248284 7.414986 6.252116 2.655727 3.062789 47 H 4.428775 8.594207 6.840472 3.887190 2.514401 48 H 3.065554 7.890625 5.742574 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313405 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762316 4.300231 4.958608 2.473383 0.000000 41 H 8.212964 8.811213 10.096631 7.340873 5.439261 42 H 11.095207 12.250937 13.928005 11.582114 9.495993 43 H 9.728921 11.173593 13.144607 11.552257 9.241154 44 H 6.036963 7.111140 9.066924 8.311483 6.116853 45 H 4.829004 5.526276 7.347030 6.683730 4.608233 46 H 5.810307 6.879186 8.455282 6.376670 4.040566 47 H 5.373035 6.965490 8.863757 7.540657 5.153443 48 H 6.703477 8.112980 9.925165 8.087684 5.702442 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985219 4.530353 0.000000 45 H 4.567438 7.199674 6.085391 1.772528 0.000000 46 H 3.495124 6.394539 6.057685 4.767561 4.406540 47 H 4.897049 6.874100 5.985668 4.912790 4.822186 48 H 3.556629 5.132391 4.544116 4.416970 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586140829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000020 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2073 1019. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000073 -0.000000066 -0.000000147 2 9 0.000000121 0.000000607 0.000000264 3 9 0.000000207 0.000000907 0.000000236 4 8 0.000000034 0.000000217 -0.000000207 5 7 0.000000168 0.000000087 0.000000420 6 7 0.000000110 -0.000000228 0.000000719 7 7 -0.000000005 0.000000106 0.000000834 8 7 -0.000000047 -0.000000052 -0.000000201 9 7 -0.000000444 -0.000001256 -0.000000665 10 6 0.000000139 -0.000000233 0.000000490 11 6 0.000000268 0.000000255 0.000000663 12 6 0.000000154 0.000000073 0.000000318 13 6 0.000000129 0.000000277 0.000000169 14 6 0.000000034 0.000000146 -0.000000076 15 6 -0.000000026 0.000000411 -0.000000285 16 6 -0.000000127 -0.000000077 -0.000000251 17 6 -0.000000119 -0.000000311 -0.000000395 18 6 -0.000000171 -0.000000476 -0.000000186 19 6 -0.000000138 -0.000001317 -0.000000386 20 6 -0.000000204 -0.000000527 -0.000000385 21 6 -0.000000290 -0.000000763 -0.000000509 22 6 -0.000000436 -0.000000900 -0.000000416 23 6 -0.000000408 -0.000000874 -0.000000541 24 6 -0.000000289 -0.000000683 -0.000000732 25 6 -0.000000229 -0.000000515 -0.000000410 26 6 0.000000267 0.000000470 0.000000212 27 6 0.000000182 0.000000559 0.000000161 28 6 0.000000201 0.000000823 0.000000193 29 6 0.000000297 0.000000954 0.000000391 30 6 0.000000269 0.000000867 0.000000387 31 6 0.000000166 0.000000697 0.000000163 32 1 0.000000116 -0.000000282 0.000000733 33 1 0.000000259 0.000000308 0.000000795 34 1 -0.000000073 -0.000000036 0.000000036 35 1 0.000000094 0.000000350 0.000000014 36 1 -0.000000169 -0.000000497 -0.000000359 37 1 -0.000000231 -0.000000816 -0.000000343 38 1 -0.000000332 -0.000001160 -0.000000432 39 1 -0.000000227 -0.000000716 -0.000000515 40 1 -0.000000163 -0.000000375 -0.000000391 41 1 0.000000117 0.000000463 0.000000121 42 1 0.000000333 0.000001127 0.000000425 43 1 0.000000308 0.000000977 0.000000454 44 1 0.000000161 0.000000130 0.000000434 45 1 0.000000020 -0.000000050 0.000000312 46 1 -0.000000004 0.000000365 -0.000000388 47 1 -0.000000008 0.000000422 -0.000000462 48 1 0.000000062 0.000000611 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001317 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000057 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= 8.64D-12 DEPred=-7.32D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -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 --- 0.00224 0.00289 0.00299 0.00397 0.00477 Eigenvalues --- 0.00811 0.00949 0.01312 0.01410 0.01623 Eigenvalues --- 0.01793 0.01884 0.02042 0.02056 0.02067 Eigenvalues --- 0.02129 0.02140 0.02170 0.02176 0.02182 Eigenvalues --- 0.02188 0.02202 0.02211 0.02215 0.02229 Eigenvalues --- 0.02236 0.02254 0.02260 0.02298 0.02404 Eigenvalues --- 0.02435 0.02488 0.03096 0.04504 0.04672 Eigenvalues --- 0.04808 0.05155 0.05451 0.05549 0.05594 Eigenvalues --- 0.05633 0.05936 0.06165 0.06632 0.07136 Eigenvalues --- 0.07393 0.08428 0.08678 0.09740 0.12664 Eigenvalues --- 0.15066 0.15385 0.15808 0.15902 0.15936 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16020 0.16057 0.16135 0.16927 0.18684 Eigenvalues --- 0.19101 0.19456 0.20609 0.21790 0.22026 Eigenvalues --- 0.22381 0.22779 0.22915 0.23344 0.23725 Eigenvalues --- 0.24089 0.24375 0.24709 0.24906 0.24964 Eigenvalues --- 0.25076 0.25161 0.25554 0.25856 0.26900 Eigenvalues --- 0.27629 0.28155 0.29291 0.29580 0.30762 Eigenvalues --- 0.32335 0.33595 0.34283 0.34442 0.34545 Eigenvalues --- 0.34576 0.34678 0.34793 0.34942 0.35327 Eigenvalues --- 0.35414 0.35451 0.35487 0.35490 0.35497 Eigenvalues --- 0.35693 0.35877 0.35961 0.36415 0.36922 Eigenvalues --- 0.39145 0.40111 0.41016 0.41773 0.42303 Eigenvalues --- 0.42981 0.43974 0.45284 0.45394 0.46539 Eigenvalues --- 0.46704 0.46823 0.46959 0.47527 0.47571 Eigenvalues --- 0.47959 0.48048 0.49662 0.51165 0.52192 Eigenvalues --- 0.52653 0.53863 0.54650 0.56418 0.59046 Eigenvalues --- 0.62816 0.67641 1.25962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.63257003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24404836D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 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D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000025 0.000004 NO Predicted change in Energy=-1.450374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977253 6.694371 2 9 0 -2.005373 10.811605 2.790466 3 9 0 2.380437 9.362872 -0.051216 4 8 0 1.084756 8.431527 4.468647 5 7 0 1.112904 11.207001 5.095351 6 7 0 2.111534 10.935100 5.962631 7 7 0 2.702770 12.624652 4.577916 8 7 0 -0.487055 7.380671 6.491405 9 7 0 3.763368 4.203114 11.978399 10 6 0 3.037977 11.809915 5.611587 11 6 0 1.483537 12.211772 4.279372 12 6 0 -0.111176 10.438707 5.109427 13 6 0 -0.054417 9.196617 4.176825 14 6 0 -1.350906 8.340584 4.375883 15 6 0 -1.363103 7.114361 3.453559 16 6 0 -1.472197 7.893350 5.806943 17 6 0 -2.182722 7.278571 8.051757 18 6 0 -0.862545 7.032624 7.771372 19 6 0 2.980393 4.686030 11.266892 20 6 0 0.125103 6.437943 8.682745 21 6 0 -0.109177 6.369136 10.064297 22 6 0 0.820818 5.793667 10.914440 23 6 0 2.016782 5.278590 10.393130 24 6 0 2.266408 5.349661 9.015733 25 6 0 1.326833 5.924505 8.174055 26 6 0 0.065213 9.648515 2.725258 27 6 0 1.182092 9.293448 1.967008 28 6 0 1.293249 9.720941 0.652489 29 6 0 0.324975 10.502243 0.040653 30 6 0 -0.793880 10.863898 0.784492 31 6 0 -0.902675 10.436143 2.097904 32 1 0 3.987973 11.865146 6.126119 33 1 0 0.841845 12.607249 3.504406 34 1 0 0.914045 7.995898 5.326336 35 1 0 -2.211643 8.972408 4.139673 36 1 0 -2.732896 7.070642 8.958194 37 1 0 -1.018891 6.784594 10.485372 38 1 0 0.632242 5.747712 11.981611 39 1 0 3.191792 4.952154 8.612746 40 1 0 1.515691 5.973286 7.107553 41 1 0 1.958479 8.684680 2.413071 42 1 0 0.446210 10.817719 -0.989484 43 1 0 -1.583703 11.472973 0.358735 44 1 0 -0.939519 11.090515 4.826726 45 1 0 -0.259663 10.114524 6.140915 46 1 0 -0.479546 6.497704 3.633356 47 1 0 -2.255032 6.509363 3.635954 48 1 0 -1.366239 7.421426 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642853 4.246170 4.793261 0.000000 5 N 5.441760 3.897754 5.612005 2.845489 0.000000 6 N 5.920275 5.198731 6.221781 3.090976 1.350321 7 N 7.628552 5.352451 5.672033 4.495798 2.192064 8 N 2.556261 5.270061 7.413334 2.768833 4.376030 9 N 9.350309 12.703096 13.162341 9.025010 10.171319 10 C 7.203510 5.864361 6.203847 4.066311 2.082285 11 C 6.599071 4.043489 5.260671 3.805930 1.346386 12 C 4.088011 3.017386 5.830763 2.422731 1.445284 13 C 4.036464 2.887284 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879388 2.439124 3.847641 15 C 3.716407 3.810750 5.599405 2.959281 5.057252 16 C 1.738193 4.230794 7.163819 2.935759 4.262558 17 C 1.715143 6.339950 9.530210 4.984416 5.918957 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190297 11.585781 12.261009 7.989888 9.170523 20 C 3.983503 7.641126 9.482817 4.759615 6.048890 21 C 4.700519 8.731535 10.839014 6.081959 7.041935 22 C 6.074956 9.958213 11.636891 6.969664 7.953068 23 C 6.765799 10.227047 11.220427 6.775632 8.001845 24 C 6.297188 9.318524 9.916069 5.618736 7.142016 25 C 4.981780 7.998148 8.977056 4.480380 6.117920 26 C 5.265519 2.375786 3.626384 2.357951 3.023885 27 C 6.424480 3.625302 2.348207 2.647750 3.667833 28 C 7.594247 4.079387 1.343648 4.033500 4.688275 29 C 7.840134 3.617692 2.351920 4.946945 5.164057 30 C 6.926086 2.344009 3.609401 4.797781 4.726209 31 C 5.605753 1.355196 4.068102 3.686298 3.693436 32 H 7.985892 6.939505 6.856020 4.792246 3.124365 33 H 6.789730 3.441031 5.053285 4.292484 2.136650 34 H 4.112712 4.783497 5.739076 0.977009 3.225536 35 H 2.843149 2.290317 6.229223 3.356639 4.118172 36 H 2.449580 7.250170 10.609899 6.048348 6.842602 37 H 4.424842 8.740798 11.367613 6.583213 7.290717 38 H 6.772132 10.820221 12.685207 7.990761 8.800878 39 H 7.122528 9.759233 9.755868 5.806823 7.471074 40 H 4.925246 7.378650 7.967751 3.632146 5.621652 41 H 6.562392 4.514240 2.590502 2.247860 3.777794 42 H 8.873687 4.505365 2.595797 5.991064 6.133616 43 H 7.366596 2.555098 4.509434 5.767360 5.456919 44 H 4.157011 2.315209 6.148266 3.360971 2.073203 45 H 3.491415 3.841736 6.773300 2.726980 2.042217 46 H 4.211117 4.652779 5.474008 2.623819 5.181776 47 H 3.465813 4.391636 6.574596 3.942369 5.961597 48 H 4.611167 3.471380 4.882541 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434662 6.429289 0.000000 9 N 9.178107 11.261186 7.633483 0.000000 10 C 1.321678 1.358174 5.728711 9.946151 0.000000 11 C 2.204004 1.321411 5.667086 11.340690 2.086282 12 C 2.432036 3.602659 3.376793 10.053730 3.471245 13 C 3.301934 4.417507 2.973570 10.018738 4.295436 14 C 4.608445 5.901385 2.478528 10.053491 5.729356 15 C 5.741654 6.939655 3.172836 10.364794 6.787844 16 C 4.703149 6.428536 1.304543 8.894709 5.976564 17 C 6.014589 8.032197 2.306602 7.760988 7.330976 18 C 5.229341 7.360734 1.378566 6.863255 6.534620 19 C 8.242631 10.384661 6.487647 1.162970 9.095907 20 C 5.618661 7.859349 2.462813 5.393771 6.839220 21 C 6.527116 8.782875 3.732499 4.832395 7.702810 22 C 7.254012 9.505558 4.877741 3.510052 8.320534 23 C 7.185709 9.394250 5.090325 2.592351 8.158689 24 C 6.367302 8.532885 4.251917 3.511815 7.342916 25 C 5.532830 7.727702 2.870874 4.834555 6.643215 26 C 4.040212 4.387076 4.430799 11.355587 4.673315 27 C 4.418584 4.497356 5.187961 11.523994 4.802069 28 C 5.508301 5.082053 6.537529 12.838385 5.656902 29 C 6.200724 5.544842 7.212198 13.928796 6.332905 30 C 5.937982 5.451319 6.692972 13.799932 6.235297 31 C 4.926513 4.892777 5.367634 12.579618 5.455452 32 H 2.100652 2.150704 6.345851 9.643981 1.081798 33 H 3.232811 2.148434 6.164840 12.287121 3.146260 34 H 3.236936 5.018469 1.923271 8.170299 4.374835 35 H 5.085783 6.138599 3.322419 10.949545 6.146258 36 H 6.883018 8.920781 3.350368 7.716592 8.183121 37 H 6.890678 9.102476 4.073074 5.635882 8.091094 38 H 8.082414 10.314751 5.836244 3.491381 9.116747 39 H 6.632171 8.682523 4.892004 3.495051 7.487289 40 H 5.126936 7.214492 2.524157 5.648955 6.214621 41 H 4.205614 4.556742 4.930912 10.716229 4.600317 42 H 7.149754 6.273198 8.285408 14.930590 7.160716 43 H 6.734073 6.123863 7.453805 14.712532 7.004707 44 H 3.259349 3.960019 4.091310 10.986349 4.117526 45 H 2.515493 4.185656 2.765592 9.230697 3.745527 46 H 5.641781 6.968415 2.991342 9.638838 6.671278 47 H 6.638333 7.928672 3.469656 10.542120 7.746930 48 H 6.090844 6.953594 4.180226 11.327957 6.995635 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386292 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969470 2.523072 1.504214 2.481359 17 C 7.211714 4.789057 4.819096 3.915589 4.673561 18 C 6.672461 4.387699 4.272787 3.671321 4.347499 19 C 10.377996 8.975826 8.934457 8.921990 9.263418 20 C 7.387296 5.369408 5.286382 4.934339 5.478749 21 C 8.374873 6.411875 6.531461 6.147076 6.769752 22 C 9.255020 7.492875 7.598787 7.345467 7.885334 23 C 9.259126 7.685866 7.634348 7.544825 7.934187 24 C 8.374639 6.841821 6.603055 6.599908 6.872066 25 C 7.397489 5.642502 5.347188 5.237731 5.561887 26 C 3.316203 2.517892 1.524981 2.537842 2.998741 27 C 3.735574 3.585939 2.534092 3.623081 3.665552 28 C 4.403945 4.727779 3.809470 4.770808 4.657946 29 C 4.715029 5.087901 4.353908 5.125970 5.096595 30 C 4.383786 4.399084 3.851565 4.424420 4.637560 31 C 3.688586 3.113800 2.564737 3.127534 3.617186 32 H 3.130946 4.457736 5.221275 6.632458 7.638492 33 H 1.081084 2.861279 3.589964 4.875660 5.919138 34 H 4.381102 2.658090 1.923804 2.480357 3.077305 35 H 4.916030 2.739054 2.169165 1.093557 2.154789 36 H 8.130246 5.747198 5.878394 4.951789 5.672676 37 H 8.615732 6.563327 6.822451 6.313255 7.047951 38 H 10.091247 8.353742 8.560440 8.276651 8.864355 39 H 8.625446 7.299664 6.944835 7.075914 7.213835 40 H 6.849698 5.155501 4.630797 4.613404 4.789695 41 H 4.018586 3.824974 2.724823 3.863039 3.818564 42 H 5.547997 6.136045 5.437770 6.176811 6.060454 43 H 5.032413 5.080071 4.700885 5.099366 5.350150 44 H 2.725438 1.091295 2.189206 2.816846 4.227861 45 H 3.301899 1.091380 2.177689 2.730020 4.176175 46 H 6.076315 4.224451 2.785718 2.169521 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880676 4.241902 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763698 2.486656 3.719371 1.402333 26 C 3.865361 6.248315 5.759070 10.299710 6.767792 27 C 4.873462 7.239191 6.556105 10.533282 7.373755 28 C 6.128309 8.532100 7.909045 11.868544 8.753723 29 C 6.579229 8.992130 8.556429 12.919288 9.552186 30 C 5.874460 8.221715 7.968680 12.739384 9.100331 31 C 4.532893 6.859822 6.616176 11.498363 7.771877 32 H 6.759475 7.926048 7.041850 8.887208 7.135310 33 H 5.733874 7.630283 7.224153 11.294923 8.086362 34 H 2.436319 4.187177 3.172124 7.107406 3.783535 35 H 2.119182 4.263135 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829340 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186757 5.883224 4.633996 2.675818 3.408380 40 H 3.782289 4.034049 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768503 6.907816 42 H 7.643536 10.058872 9.632880 13.936945 10.622503 43 H 6.519900 8.782621 8.670868 13.633835 9.877282 44 H 3.386212 5.145609 5.014313 9.892364 6.135856 45 H 2.552526 3.923277 3.538356 8.138927 4.486223 46 H 2.767248 4.799253 4.189988 8.574626 5.085814 47 H 2.690993 4.482882 4.394826 9.432148 5.580344 48 H 3.436270 5.707386 5.404080 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040288 9.082593 9.038868 7.930667 6.719324 27 C 8.705462 9.614340 9.370984 8.149461 7.063863 28 C 10.088782 10.997923 10.730242 9.486779 8.425438 29 C 10.851014 11.859840 11.718471 10.529498 9.386780 30 C 10.333755 11.442480 11.463919 10.369451 9.137870 31 C 8.979621 10.112088 10.194821 9.152691 7.889562 32 H 7.905822 8.355941 8.091706 7.332476 6.823996 33 H 9.102234 10.066476 10.126413 9.223703 8.167001 34 H 5.112886 6.007114 5.854246 4.737415 3.545499 35 H 6.804304 8.074508 8.404142 7.546734 6.171447 36 H 2.932486 4.252816 5.275409 5.287544 4.290676 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257010 9.051271 8.676762 7.403534 6.419228 42 H 11.928303 12.926130 12.755883 11.546304 10.425425 43 H 11.064416 12.225348 12.329759 11.281042 10.016783 44 H 7.100213 8.259276 8.573392 7.796355 6.559620 45 H 5.426187 6.528689 6.830066 6.111426 4.920049 46 H 6.442880 7.429724 7.308382 6.150467 4.920316 47 H 6.778491 7.934067 8.088425 7.122523 5.810866 48 H 7.832889 8.935625 8.935809 7.822511 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391376 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645118 5.637801 6.466822 7.232424 7.238895 33 H 3.156634 3.668874 4.082642 4.086048 3.621160 34 H 3.196446 3.611173 4.996441 5.879389 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104270 36 H 7.302351 8.315328 9.603055 10.032398 9.217265 37 H 8.342463 9.148836 10.519207 11.167768 10.526083 38 H 10.060708 10.637991 12.023830 12.856378 12.392928 39 H 8.154374 8.188501 9.471614 10.606738 10.588478 40 H 5.900484 6.128619 7.467413 8.477638 8.320656 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988567 4.928006 4.985128 4.051200 45 H 3.462574 4.491583 5.717452 6.140466 5.434907 46 H 3.324005 3.654305 4.734726 5.439771 5.222881 47 H 4.008389 4.727614 5.639645 5.960346 5.406272 48 H 2.666762 3.192208 3.928298 4.235708 3.847581 31 32 33 34 35 31 C 0.000000 32 H 6.495153 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005973 4.958750 0.000000 35 H 2.832797 7.123843 4.789511 3.483055 0.000000 36 H 7.857473 8.728001 8.554332 5.229404 5.206396 37 H 9.148603 8.359652 9.278983 5.640846 6.817410 38 H 11.046494 9.108826 10.906887 7.030394 8.943284 39 H 9.448913 7.389633 9.498308 5.025236 8.085044 40 H 7.131773 6.464473 7.579328 2.761462 5.629926 41 H 3.369445 5.293481 4.221899 3.170549 4.522595 42 H 3.390731 8.017044 4.853245 6.933335 6.064455 43 H 2.136240 8.028705 4.130994 6.557885 4.576312 44 H 2.806427 5.154479 2.687428 3.641698 2.564511 45 H 4.106439 4.594269 3.791857 2.555329 3.019871 46 H 4.248288 7.414987 6.252139 2.655723 3.062789 47 H 4.428778 8.594210 6.840480 3.887188 2.514400 48 H 3.065558 7.890617 5.742590 3.750281 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313420 0.000000 38 H 4.713316 2.457660 0.000000 39 H 6.301528 4.959276 4.305051 0.000000 40 H 4.762306 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811192 10.096616 7.340898 5.439291 42 H 11.095206 12.250916 13.927989 11.582136 9.496017 43 H 9.728918 11.173571 13.144591 11.552278 9.241177 44 H 6.036937 7.111084 9.066882 8.311507 6.116883 45 H 4.828992 5.526225 7.346990 6.683752 4.608267 46 H 5.810313 6.879195 8.455289 6.376658 4.040549 47 H 5.373046 6.965509 8.863771 7.540639 5.153419 48 H 6.703484 8.112984 9.925169 8.087677 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985229 4.530363 0.000000 45 H 4.567432 7.199676 6.085398 1.772528 0.000000 46 H 3.495129 6.394545 6.057690 4.767559 4.406539 47 H 4.897053 6.874105 5.985672 4.912786 4.822189 48 H 3.556632 5.132397 4.544122 4.416971 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583157233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000024 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2429 2217. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2817 2697. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000034 -0.000000099 -0.000000103 2 9 0.000000287 0.000000528 0.000000348 3 9 0.000000271 0.000000876 0.000000180 4 8 0.000000119 0.000000093 -0.000000073 5 7 0.000000110 0.000000008 0.000000620 6 7 0.000000003 0.000000012 0.000000476 7 7 0.000000368 0.000000147 0.000000829 8 7 -0.000000102 -0.000000143 -0.000000359 9 7 -0.000000457 -0.000001276 -0.000000674 10 6 0.000000130 -0.000000277 0.000000673 11 6 0.000000068 -0.000000012 0.000000692 12 6 0.000000203 0.000000069 0.000000229 13 6 0.000000068 0.000000355 0.000000041 14 6 0.000000024 0.000000094 -0.000000147 15 6 0.000000024 0.000000501 -0.000000280 16 6 -0.000000000 0.000000040 -0.000000095 17 6 -0.000000214 -0.000000339 -0.000000387 18 6 -0.000000123 -0.000000310 -0.000000217 19 6 -0.000000389 -0.000001100 -0.000000618 20 6 -0.000000188 -0.000000559 -0.000000430 21 6 -0.000000239 -0.000000798 -0.000000381 22 6 -0.000000225 -0.000001044 -0.000000511 23 6 -0.000000335 -0.000000942 -0.000000484 24 6 -0.000000272 -0.000000688 -0.000000403 25 6 -0.000000217 -0.000000518 -0.000000416 26 6 0.000000116 0.000000503 0.000000148 27 6 0.000000162 0.000000577 0.000000187 28 6 0.000000162 0.000000821 0.000000282 29 6 0.000000351 0.000000951 0.000000303 30 6 0.000000231 0.000000877 0.000000431 31 6 0.000000106 0.000000632 0.000000331 32 1 0.000000125 -0.000000246 0.000000722 33 1 0.000000223 0.000000370 0.000000704 34 1 -0.000000032 -0.000000082 0.000000122 35 1 0.000000067 0.000000382 -0.000000027 36 1 -0.000000216 -0.000000520 -0.000000360 37 1 -0.000000273 -0.000000853 -0.000000343 38 1 -0.000000364 -0.000001175 -0.000000502 39 1 -0.000000269 -0.000000653 -0.000000527 40 1 -0.000000142 -0.000000332 -0.000000420 41 1 0.000000084 0.000000488 0.000000076 42 1 0.000000329 0.000001137 0.000000396 43 1 0.000000300 0.000000986 0.000000437 44 1 0.000000087 0.000000191 0.000000401 45 1 0.000000032 -0.000000089 0.000000232 46 1 -0.000000013 0.000000371 -0.000000389 47 1 -0.000000014 0.000000429 -0.000000453 48 1 0.000000067 0.000000619 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000446 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 0.000000049 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= 1.59D-11 DEPred=-1.45D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -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 --- 0.00221 0.00254 0.00307 0.00386 0.00534 Eigenvalues --- 0.00809 0.00945 0.01304 0.01432 0.01622 Eigenvalues --- 0.01794 0.01884 0.02041 0.02060 0.02067 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02183 Eigenvalues --- 0.02189 0.02202 0.02211 0.02217 0.02229 Eigenvalues --- 0.02236 0.02255 0.02261 0.02296 0.02406 Eigenvalues --- 0.02433 0.02488 0.03088 0.04497 0.04672 Eigenvalues --- 0.04868 0.05158 0.05464 0.05550 0.05593 Eigenvalues --- 0.05639 0.05933 0.06155 0.06623 0.07094 Eigenvalues --- 0.07347 0.08431 0.08715 0.09729 0.12675 Eigenvalues --- 0.15101 0.15384 0.15791 0.15917 0.15935 Eigenvalues --- 0.15998 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16020 0.16059 0.16139 0.16946 0.18647 Eigenvalues --- 0.19122 0.19520 0.20663 0.21827 0.22028 Eigenvalues --- 0.22386 0.22724 0.22914 0.23352 0.23718 Eigenvalues --- 0.24090 0.24345 0.24718 0.24904 0.24968 Eigenvalues --- 0.25086 0.25156 0.25541 0.25850 0.26897 Eigenvalues --- 0.27647 0.28124 0.29306 0.29587 0.30804 Eigenvalues --- 0.32328 0.33634 0.34325 0.34444 0.34545 Eigenvalues --- 0.34585 0.34677 0.34795 0.34984 0.35327 Eigenvalues --- 0.35414 0.35451 0.35485 0.35494 0.35501 Eigenvalues --- 0.35690 0.35883 0.35962 0.36437 0.37017 Eigenvalues --- 0.39134 0.40144 0.40951 0.41751 0.42310 Eigenvalues --- 0.43020 0.43877 0.45380 0.45573 0.46551 Eigenvalues --- 0.46689 0.46817 0.46929 0.47537 0.47593 Eigenvalues --- 0.47961 0.48063 0.49865 0.51190 0.52086 Eigenvalues --- 0.52774 0.53863 0.54578 0.56333 0.59090 Eigenvalues --- 0.62921 0.67717 1.25955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.59697921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20581013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 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0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 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0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.226199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977253 6.694373 2 9 0 -2.005375 10.811609 2.790467 3 9 0 2.380424 9.362859 -0.051224 4 8 0 1.084754 8.431533 4.468648 5 7 0 1.112910 11.206999 5.095353 6 7 0 2.111522 10.935102 5.962654 7 7 0 2.702802 12.624621 4.577917 8 7 0 -0.487056 7.380680 6.491408 9 7 0 3.763375 4.203123 11.978395 10 6 0 3.037982 11.809901 5.611610 11 6 0 1.483568 12.211750 4.279361 12 6 0 -0.111177 10.438715 5.109422 13 6 0 -0.054419 9.196622 4.176824 14 6 0 -1.350909 8.340591 4.375886 15 6 0 -1.363109 7.114367 3.453563 16 6 0 -1.472199 7.893358 5.806946 17 6 0 -2.182725 7.278569 8.051757 18 6 0 -0.862546 7.032627 7.771373 19 6 0 2.980399 4.686039 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109193 6.369103 10.064293 22 6 0 0.820804 5.793636 10.914435 23 6 0 2.016786 5.278596 10.393129 24 6 0 2.266427 5.349703 9.015736 25 6 0 1.326850 5.924545 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182085 9.293444 1.967004 28 6 0 1.293239 9.720933 0.652483 29 6 0 0.324965 10.502236 0.040648 30 6 0 -0.793888 10.863895 0.784489 31 6 0 -0.902680 10.436144 2.097902 32 1 0 3.987970 11.865131 6.126157 33 1 0 0.841894 12.607219 3.504376 34 1 0 0.914042 7.995906 5.326339 35 1 0 -2.211646 8.972416 4.139677 36 1 0 -2.732900 7.070636 8.958192 37 1 0 -1.018921 6.784530 10.485366 38 1 0 0.632216 5.747652 11.981602 39 1 0 3.191826 4.952226 8.612751 40 1 0 1.515721 5.973353 7.107561 41 1 0 1.958472 8.684675 2.413066 42 1 0 0.446198 10.817709 -0.989490 43 1 0 -1.583710 11.472970 0.358733 44 1 0 -0.939513 11.090529 4.826713 45 1 0 -0.259673 10.114536 6.140909 46 1 0 -0.479552 6.497710 3.633358 47 1 0 -2.255038 6.509370 3.635961 48 1 0 -1.366247 7.421431 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793264 0.000000 5 N 5.441765 3.897760 5.612014 2.845482 0.000000 6 N 5.920267 5.198737 6.221816 3.090982 1.350321 7 N 7.628558 5.352468 5.672033 4.495776 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376023 9 N 9.350310 12.703094 13.162339 9.025007 10.171308 10 C 7.203505 5.864374 6.203876 4.066304 2.082285 11 C 6.599085 4.043504 5.260655 3.805907 1.346386 12 C 4.088020 3.017381 5.830764 2.422730 1.445284 13 C 4.036467 2.887281 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879386 2.439124 3.847640 15 C 3.716402 3.810747 5.599400 2.959283 5.057250 16 C 1.738193 4.230793 7.163818 2.935758 4.262554 17 C 1.715143 6.339953 9.530210 4.984417 5.918961 18 C 2.543650 6.355799 8.782930 4.081287 5.337498 19 C 8.190297 11.585779 12.261007 7.989885 9.170512 20 C 3.983503 7.641126 9.482817 4.759615 6.048885 21 C 4.700519 8.731547 10.839024 6.081970 7.041955 22 C 6.074956 9.958223 11.636900 6.969672 7.953084 23 C 6.765800 10.227046 11.220425 6.775630 8.001836 24 C 6.297190 9.318513 9.916057 5.618721 7.141983 25 C 4.981782 7.998136 8.977043 4.480364 6.117885 26 C 5.265521 2.375785 3.626384 2.357952 3.023890 27 C 6.424481 3.625302 2.348207 2.647752 3.667840 28 C 7.594247 4.079387 1.343648 4.033502 4.688284 29 C 7.840134 3.617693 2.351920 4.946947 5.164068 30 C 6.926087 2.344010 3.609401 4.797782 4.726219 31 C 5.605755 1.355196 4.068102 3.686298 3.693445 32 H 7.985881 6.939518 6.856063 4.792243 3.124366 33 H 6.789753 3.441049 5.053240 4.292454 2.136650 34 H 4.112712 4.783495 5.739078 0.977009 3.225527 35 H 2.843150 2.290315 6.229222 3.356639 4.118173 36 H 2.449579 7.250173 10.609898 6.048349 6.842608 37 H 4.424841 8.740820 11.367632 6.583233 7.290760 38 H 6.772131 10.820236 12.685222 7.990774 8.800907 39 H 7.122530 9.759214 9.755845 5.806799 7.471021 40 H 4.925249 7.378627 7.967727 3.632112 5.621591 41 H 6.562392 4.514240 2.590502 2.247862 3.777798 42 H 8.873686 4.505366 2.595797 5.991066 6.133626 43 H 7.366597 2.555099 4.509434 5.767361 5.456929 44 H 4.157032 2.315202 6.148259 3.360971 2.073204 45 H 3.491418 3.841725 6.773304 2.726984 2.042216 46 H 4.211112 4.652776 5.474002 2.623820 5.181773 47 H 3.465805 4.391634 6.574590 3.942371 5.961595 48 H 4.611163 3.471377 4.882536 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434648 6.429273 0.000000 9 N 9.178088 11.261151 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946116 0.000000 11 C 2.204004 1.321411 5.667076 11.340668 2.086282 12 C 2.432035 3.602659 3.376796 10.053733 3.471245 13 C 3.301940 4.417501 2.973570 10.018738 4.295437 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939647 3.172837 10.364794 6.787842 16 C 4.703138 6.428529 1.304543 8.894709 5.976553 17 C 6.014578 8.032198 2.306601 7.760989 7.330966 18 C 5.229327 7.360724 1.378566 6.863256 6.534603 19 C 8.242612 10.384628 6.487647 1.162970 9.095873 20 C 5.618645 7.859331 2.462813 5.393771 6.839198 21 C 6.527125 8.782889 3.732503 4.832395 7.702816 22 C 7.254017 9.505563 4.877743 3.510052 8.320533 23 C 7.185690 9.394221 5.090325 2.592351 8.158658 24 C 6.367259 8.532824 4.251914 3.511815 7.342855 25 C 5.532784 7.727645 2.870871 4.834555 6.643156 26 C 4.040230 4.387078 4.430798 11.355585 4.673329 27 C 4.418611 4.497353 5.187960 11.523992 4.802089 28 C 5.508331 5.082057 6.537528 12.838383 5.656929 29 C 6.200752 5.544857 7.212197 13.928794 6.332935 30 C 5.938003 5.451338 6.692971 13.799930 6.235322 31 C 4.926529 4.892791 5.367634 12.579617 5.455471 32 H 2.100652 2.150704 6.345830 9.643936 1.081798 33 H 3.232811 2.148434 6.164834 12.287102 3.146260 34 H 3.236933 5.018446 1.923269 8.170297 4.374821 35 H 5.085781 6.138603 3.322420 10.949545 6.146259 36 H 6.883006 8.920785 3.350368 7.716596 8.183112 37 H 6.890707 9.102518 4.073080 5.635881 8.091125 38 H 8.082433 10.314775 5.836247 3.491381 9.116763 39 H 6.632109 8.682435 4.891999 3.495051 7.487204 40 H 5.126865 7.214404 2.524149 5.648955 6.214534 41 H 4.205642 4.556729 4.930911 10.716227 4.600333 42 H 7.149784 6.273214 8.285407 14.930588 7.160748 43 H 6.734092 6.123888 7.453804 14.712531 7.004733 44 H 3.259346 3.960024 4.091320 10.986358 4.117526 45 H 2.515486 4.185657 2.765596 9.230708 3.745523 46 H 5.641785 6.968400 2.991344 9.638838 6.671274 47 H 6.638333 7.928666 3.469657 10.542120 7.746927 48 H 6.090852 6.953589 4.180227 11.327957 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969472 2.523073 1.504214 2.481358 17 C 7.211724 4.789068 4.819100 3.915589 4.673556 18 C 6.672459 4.387707 4.272789 3.671321 4.347497 19 C 10.377976 8.975830 8.934456 8.921990 9.263418 20 C 7.387289 5.369416 5.286384 4.934339 5.478748 21 C 8.374894 6.411902 6.531474 6.147080 6.769747 22 C 9.255034 7.492898 7.598798 7.345470 7.885329 23 C 9.259109 7.685871 7.634348 7.544825 7.934187 24 C 8.374593 6.841808 6.603044 6.599904 6.872070 25 C 7.397444 5.642486 5.347175 5.237727 5.561892 26 C 3.316197 2.517892 1.524981 2.537841 2.998738 27 C 3.735558 3.585940 2.534092 3.623079 3.665549 28 C 4.403934 4.727780 3.809470 4.770806 4.657941 29 C 4.715028 5.087900 4.353908 5.125969 5.096591 30 C 4.383794 4.399082 3.851564 4.424418 4.637556 31 C 3.688593 3.113797 2.564736 3.127533 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589949 4.875657 5.919125 34 H 4.381080 2.658091 1.923804 2.480357 3.077307 35 H 4.916035 2.739053 2.169165 1.093557 2.154789 36 H 8.130259 5.747210 5.878398 4.951789 5.672670 37 H 8.615780 6.563372 6.822475 6.313263 7.047945 38 H 10.091278 8.353776 8.560457 8.276656 8.864349 39 H 8.625375 7.299637 6.944815 7.075908 7.213841 40 H 6.849624 5.155465 4.630770 4.613397 4.789706 41 H 4.018563 3.824976 2.724824 3.863038 3.818560 42 H 5.547998 6.136044 5.437770 6.176809 6.060450 43 H 5.032427 5.080068 4.700884 5.099365 5.350146 44 H 2.725446 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177688 2.730016 4.176173 46 H 6.076299 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299709 6.767793 27 C 4.873461 7.239192 6.556105 10.533280 7.373755 28 C 6.128308 8.532100 7.909045 11.868542 8.753723 29 C 6.579228 8.992131 8.556429 12.919287 9.552186 30 C 5.874459 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616177 11.498362 7.771878 32 H 6.759461 7.926030 7.041827 8.887164 7.135280 33 H 5.733876 7.630302 7.224157 11.294906 8.086361 34 H 2.436318 4.187176 3.172123 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607433 2.940127 37 H 4.829346 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782285 4.034054 2.686794 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768501 6.907816 42 H 7.643534 10.058872 9.632880 13.936943 10.622503 43 H 6.519899 8.782622 8.670869 13.633833 9.877282 44 H 3.386224 5.145631 5.014330 9.892374 6.135871 45 H 2.552525 3.923287 3.538365 8.138938 4.486234 46 H 2.767248 4.799248 4.189986 8.574626 5.085813 47 H 2.690992 4.482874 4.394823 9.432148 5.580342 48 H 3.436270 5.707381 5.404079 10.242598 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040300 9.082603 9.038867 7.930655 6.719311 27 C 8.705473 9.614349 9.370983 8.149449 7.063850 28 C 10.088793 10.997932 10.730240 9.486767 8.425425 29 C 10.851025 11.859849 11.718470 10.529486 9.386767 30 C 10.333766 11.442489 11.463918 10.369439 9.137858 31 C 8.979633 10.112098 10.194820 9.152679 7.889550 32 H 7.905819 8.355932 8.091666 7.332406 6.823930 33 H 9.102261 10.066495 10.126401 9.223661 8.166961 34 H 5.112896 6.007121 5.854244 4.737403 3.545484 35 H 6.804309 8.074512 8.404142 7.546731 6.171443 36 H 2.932482 4.252814 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257020 9.051280 8.676761 7.403521 6.419214 42 H 11.928314 12.926139 12.755882 11.546293 10.425413 43 H 11.064428 12.225358 12.329759 11.281031 10.016771 44 H 7.100248 8.259306 8.573403 7.796348 6.559612 45 H 5.426219 6.528718 6.830077 6.111419 4.920038 46 H 6.442874 7.429719 7.308381 6.150473 4.920322 47 H 6.778479 7.934057 8.088424 7.122532 5.810876 48 H 7.832885 8.935622 8.935809 7.822514 6.540397 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645137 5.637829 6.466859 7.232462 7.238926 33 H 3.156612 3.668835 4.082604 4.086023 3.621152 34 H 3.196446 3.611175 4.996443 5.879391 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302354 8.315329 9.603055 10.032398 9.217267 37 H 8.342486 9.148857 10.519227 11.167789 10.526105 38 H 10.060724 10.638006 12.023845 12.856394 12.392944 39 H 8.154353 8.188479 9.471592 10.606717 10.588457 40 H 5.900458 6.128593 7.467388 8.477614 8.320633 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739524 3.988563 4.927999 4.985120 4.051191 45 H 3.462573 4.491586 5.717454 6.140465 5.434903 46 H 3.324002 3.654300 4.734720 5.439765 5.222876 47 H 4.008386 4.727610 5.639640 5.960341 5.406268 48 H 2.666759 3.192204 3.928293 4.235702 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495175 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005961 4.958726 0.000000 35 H 2.832796 7.123843 4.789520 3.483054 0.000000 36 H 7.857476 8.727983 8.554356 5.229404 5.206396 37 H 9.148625 8.359675 9.279039 5.640864 6.817420 38 H 11.046510 9.108835 10.906924 7.030405 8.943290 39 H 9.448893 7.389537 9.498241 5.025215 8.085037 40 H 7.131749 6.464381 7.579259 2.761429 5.629918 41 H 3.369445 5.293506 4.221855 3.170552 4.522595 42 H 3.390731 8.017087 4.853221 6.933336 6.064453 43 H 2.136241 8.028735 4.130999 6.557885 4.576310 44 H 2.806419 5.154478 2.687440 3.641701 2.564516 45 H 4.106433 4.594264 3.791863 2.555333 3.019862 46 H 4.248285 7.414985 6.252116 2.655726 3.062789 47 H 4.428775 8.594207 6.840472 3.887189 2.514401 48 H 3.065554 7.890625 5.742574 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313405 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762315 4.300231 4.958608 2.473383 0.000000 41 H 8.212964 8.811212 10.096631 7.340874 5.439263 42 H 11.095206 12.250936 13.928005 11.582115 9.495994 43 H 9.728920 11.173593 13.144607 11.552258 9.241155 44 H 6.036960 7.111138 9.066923 8.311486 6.116856 45 H 4.829002 5.526274 7.347029 6.683733 4.608236 46 H 5.810307 6.879186 8.455281 6.376667 4.040563 47 H 5.373036 6.965491 8.863756 7.540654 5.153440 48 H 6.703478 8.112980 9.925164 8.087682 5.702440 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985219 4.530354 0.000000 45 H 4.567438 7.199674 6.085391 1.772528 0.000000 46 H 3.495124 6.394539 6.057686 4.767561 4.406540 47 H 4.897049 6.874100 5.985669 4.912791 4.822186 48 H 3.556629 5.132392 4.544117 4.416970 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586139106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000025 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2254 201. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000085 -0.000000063 -0.000000164 2 9 0.000000113 0.000000613 0.000000271 3 9 0.000000209 0.000000906 0.000000231 4 8 0.000000022 0.000000207 -0.000000213 5 7 0.000000196 0.000000115 0.000000392 6 7 0.000000103 -0.000000164 0.000000698 7 7 -0.000000055 0.000000190 0.000000735 8 7 -0.000000107 -0.000000041 -0.000000215 9 7 -0.000000408 -0.000001276 -0.000000632 10 6 0.000000138 -0.000000366 0.000000594 11 6 0.000000260 0.000000197 0.000000710 12 6 0.000000165 0.000000045 0.000000329 13 6 0.000000128 0.000000295 0.000000164 14 6 0.000000036 0.000000172 -0.000000068 15 6 -0.000000023 0.000000404 -0.000000283 16 6 -0.000000079 -0.000000101 -0.000000248 17 6 -0.000000115 -0.000000322 -0.000000399 18 6 -0.000000153 -0.000000462 -0.000000189 19 6 -0.000000341 -0.000001197 -0.000000569 20 6 -0.000000205 -0.000000521 -0.000000394 21 6 -0.000000272 -0.000000783 -0.000000463 22 6 -0.000000298 -0.000000961 -0.000000463 23 6 -0.000000346 -0.000000909 -0.000000479 24 6 -0.000000315 -0.000000691 -0.000000594 25 6 -0.000000177 -0.000000543 -0.000000393 26 6 0.000000263 0.000000465 0.000000221 27 6 0.000000167 0.000000561 0.000000173 28 6 0.000000202 0.000000816 0.000000200 29 6 0.000000300 0.000000960 0.000000377 30 6 0.000000256 0.000000871 0.000000395 31 6 0.000000191 0.000000684 0.000000156 32 1 0.000000135 -0.000000259 0.000000731 33 1 0.000000283 0.000000299 0.000000801 34 1 -0.000000060 -0.000000037 0.000000045 35 1 0.000000097 0.000000351 0.000000013 36 1 -0.000000172 -0.000000502 -0.000000346 37 1 -0.000000250 -0.000000814 -0.000000350 38 1 -0.000000347 -0.000001159 -0.000000466 39 1 -0.000000257 -0.000000687 -0.000000515 40 1 -0.000000170 -0.000000359 -0.000000399 41 1 0.000000120 0.000000464 0.000000117 42 1 0.000000333 0.000001125 0.000000426 43 1 0.000000310 0.000000976 0.000000454 44 1 0.000000152 0.000000142 0.000000422 45 1 0.000000015 -0.000000038 0.000000300 46 1 -0.000000008 0.000000368 -0.000000390 47 1 -0.000000012 0.000000418 -0.000000462 48 1 0.000000061 0.000000612 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000446 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 0.000000046 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= -1.91D-11 DEPred=-1.23D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00227 0.00270 0.00296 0.00392 0.00473 Eigenvalues --- 0.00809 0.00947 0.01315 0.01417 0.01624 Eigenvalues --- 0.01793 0.01887 0.02041 0.02057 0.02067 Eigenvalues --- 0.02129 0.02140 0.02170 0.02176 0.02182 Eigenvalues --- 0.02189 0.02202 0.02211 0.02217 0.02229 Eigenvalues --- 0.02236 0.02255 0.02261 0.02296 0.02404 Eigenvalues --- 0.02435 0.02488 0.03097 0.04513 0.04669 Eigenvalues --- 0.04832 0.05166 0.05460 0.05551 0.05588 Eigenvalues --- 0.05626 0.05934 0.06179 0.06635 0.07137 Eigenvalues --- 0.07407 0.08427 0.08701 0.09747 0.12644 Eigenvalues --- 0.15091 0.15373 0.15814 0.15907 0.15937 Eigenvalues --- 0.15997 0.16000 0.16003 0.16007 0.16011 Eigenvalues --- 0.16021 0.16060 0.16137 0.16935 0.18676 Eigenvalues --- 0.19114 0.19416 0.20629 0.21794 0.22028 Eigenvalues --- 0.22365 0.22721 0.22915 0.23343 0.23718 Eigenvalues --- 0.24089 0.24411 0.24707 0.24890 0.24959 Eigenvalues --- 0.25069 0.25152 0.25541 0.25843 0.26922 Eigenvalues --- 0.27618 0.28290 0.29294 0.29586 0.30798 Eigenvalues --- 0.32363 0.33629 0.34325 0.34444 0.34544 Eigenvalues --- 0.34584 0.34677 0.34795 0.34951 0.35328 Eigenvalues --- 0.35414 0.35451 0.35484 0.35494 0.35501 Eigenvalues --- 0.35696 0.35884 0.35962 0.36443 0.36954 Eigenvalues --- 0.39127 0.40162 0.40919 0.41749 0.42307 Eigenvalues --- 0.43010 0.43986 0.45361 0.45453 0.46552 Eigenvalues --- 0.46710 0.46818 0.47006 0.47529 0.47560 Eigenvalues --- 0.47969 0.48079 0.49802 0.51231 0.52159 Eigenvalues --- 0.52516 0.53818 0.54519 0.56300 0.59093 Eigenvalues --- 0.62766 0.67648 1.25924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.69651133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26736251D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 0.00000 0.00000 -0.00000 -0.00000 0.03941 D14 -1.56875 0.00000 0.00000 0.00001 0.00001 -1.56874 D15 2.56797 0.00000 0.00000 0.00001 0.00001 2.56798 D16 0.52849 0.00000 0.00000 0.00001 0.00001 0.52850 D17 1.53701 0.00000 0.00000 0.00002 0.00002 1.53702 D18 -0.60946 0.00000 0.00000 0.00002 0.00002 -0.60945 D19 -2.64894 0.00000 0.00000 0.00002 0.00002 -2.64892 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 0.00000 0.00000 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-0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000018 0.000004 NO Predicted change in Energy=-7.779894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694372 2 9 0 -2.005373 10.811606 2.790465 3 9 0 2.380434 9.362868 -0.051217 4 8 0 1.084755 8.431528 4.468647 5 7 0 1.112906 11.207000 5.095352 6 7 0 2.111532 10.935099 5.962636 7 7 0 2.702778 12.624643 4.577915 8 7 0 -0.487056 7.380674 6.491406 9 7 0 3.763371 4.203118 11.978397 10 6 0 3.037979 11.809910 5.611591 11 6 0 1.483544 12.211767 4.279370 12 6 0 -0.111176 10.438709 5.109427 13 6 0 -0.054418 9.196619 4.176825 14 6 0 -1.350908 8.340586 4.375884 15 6 0 -1.363106 7.114363 3.453560 16 6 0 -1.472199 7.893352 5.806944 17 6 0 -2.182724 7.278568 8.051757 18 6 0 -0.862546 7.032624 7.771372 19 6 0 2.980395 4.686034 11.266891 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109181 6.369127 10.064295 22 6 0 0.820815 5.793660 10.914438 23 6 0 2.016784 5.278592 10.393130 24 6 0 2.266413 5.349673 9.015734 25 6 0 1.326837 5.924516 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182091 9.293447 1.967008 28 6 0 1.293247 9.720939 0.652488 29 6 0 0.324974 10.502241 0.040652 30 6 0 -0.793881 10.863898 0.784491 31 6 0 -0.902676 10.436144 2.097904 32 1 0 3.987974 11.865141 6.126126 33 1 0 0.841856 12.607242 3.504400 34 1 0 0.914044 7.995900 5.326337 35 1 0 -2.211644 8.972411 4.139675 36 1 0 -2.732898 7.070636 8.958192 37 1 0 -1.018899 6.784577 10.485370 38 1 0 0.632235 5.747697 11.981608 39 1 0 3.191802 4.952175 8.612747 40 1 0 1.515699 5.973304 7.107555 41 1 0 1.958477 8.684678 2.413071 42 1 0 0.446208 10.817716 -0.989485 43 1 0 -1.583704 11.472973 0.358734 44 1 0 -0.939517 11.090518 4.826724 45 1 0 -0.259665 10.114527 6.140914 46 1 0 -0.479549 6.497707 3.633355 47 1 0 -2.255034 6.509365 3.635956 48 1 0 -1.366243 7.421429 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793261 0.000000 5 N 5.441764 3.897756 5.612007 2.845488 0.000000 6 N 5.920276 5.198733 6.221788 3.090978 1.350321 7 N 7.628556 5.352455 5.672032 4.495793 2.192064 8 N 2.556261 5.270061 7.413333 2.768833 4.376028 9 N 9.350309 12.703095 13.162338 9.025008 10.171315 10 C 7.203512 5.864364 6.203851 4.066310 2.082285 11 C 6.599076 4.043493 5.260667 3.805925 1.346386 12 C 4.088016 3.017386 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879388 2.439124 3.847641 15 C 3.716405 3.810749 5.599404 2.959282 5.057252 16 C 1.738193 4.230795 7.163819 2.935759 4.262558 17 C 1.715143 6.339953 9.530210 4.984416 5.918960 18 C 2.543650 6.355800 8.782930 4.081287 5.337500 19 C 8.190297 11.585780 12.261007 7.989886 9.170518 20 C 3.983503 7.641126 9.482816 4.759614 6.048888 21 C 4.700519 8.731539 10.839015 6.081961 7.041940 22 C 6.074956 9.958216 11.636892 6.969665 7.953071 23 C 6.765799 10.227047 11.220424 6.775630 8.001841 24 C 6.297188 9.318521 9.916064 5.618731 7.142006 25 C 4.981781 7.998145 8.977051 4.480375 6.117910 26 C 5.265520 2.375786 3.626384 2.357951 3.023886 27 C 6.424481 3.625302 2.348207 2.647750 3.667835 28 C 7.594247 4.079387 1.343648 4.033500 4.688277 29 C 7.840135 3.617692 2.351920 4.946945 5.164060 30 C 6.926087 2.344009 3.609401 4.797781 4.726212 31 C 5.605755 1.355196 4.068102 3.686298 3.693439 32 H 7.985892 6.939509 6.856027 4.792245 3.124365 33 H 6.789737 3.441035 5.053276 4.292478 2.136650 34 H 4.112713 4.783497 5.739076 0.977009 3.225534 35 H 2.843150 2.290317 6.229223 3.356639 4.118172 36 H 2.449580 7.250173 10.609899 6.048348 6.842606 37 H 4.424842 8.740804 11.367617 6.583218 7.290728 38 H 6.772132 10.820225 12.685210 7.990764 8.800884 39 H 7.122528 9.759228 9.755860 5.806815 7.471059 40 H 4.925247 7.378644 7.967743 3.632136 5.621635 41 H 6.562392 4.514240 2.590502 2.247860 3.777795 42 H 8.873688 4.505365 2.595797 5.991064 6.133618 43 H 7.366598 2.555098 4.509434 5.767360 5.456922 44 H 4.157019 2.315208 6.148264 3.360971 2.073203 45 H 3.491419 3.841734 6.773301 2.726981 2.042217 46 H 4.211116 4.652777 5.474004 2.623818 5.181775 47 H 3.465809 4.391636 6.574595 3.942369 5.961597 48 H 4.611165 3.471378 4.882541 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434658 6.429285 0.000000 9 N 9.178100 11.261176 7.633483 0.000000 10 C 1.321678 1.358174 5.728707 9.946140 0.000000 11 C 2.204004 1.321411 5.667083 11.340683 2.086282 12 C 2.432036 3.602659 3.376793 10.053729 3.471245 13 C 3.301935 4.417506 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939652 3.172837 10.364795 6.787843 16 C 4.703147 6.428535 1.304543 8.894709 5.976562 17 C 6.014589 8.032199 2.306601 7.760988 7.330976 18 C 5.229338 7.360732 1.378566 6.863255 6.534616 19 C 8.242624 10.384651 6.487647 1.162970 9.095897 20 C 5.618657 7.859344 2.462813 5.393771 6.839215 21 C 6.527119 8.782879 3.732500 4.832395 7.702812 22 C 7.254013 9.505559 4.877741 3.510052 8.320534 23 C 7.185703 9.394242 5.090325 2.592351 8.158680 24 C 6.367290 8.532868 4.251916 3.511815 7.342899 25 C 5.532817 7.727687 2.870874 4.834555 6.643199 26 C 4.040216 4.387076 4.430798 11.355585 4.673317 27 C 4.418589 4.497355 5.187960 11.523991 4.802072 28 C 5.508307 5.082052 6.537528 12.838383 5.656906 29 C 6.200730 5.544844 7.212198 13.928793 6.332911 30 C 5.937986 5.451323 6.692971 13.799930 6.235302 31 C 4.926516 4.892779 5.367634 12.579617 5.455456 32 H 2.100652 2.150704 6.345846 9.643968 1.081798 33 H 3.232811 2.148434 6.164838 12.287115 3.146260 34 H 3.236935 5.018463 1.923270 8.170297 4.374831 35 H 5.085783 6.138599 3.322419 10.949545 6.146258 36 H 6.883018 8.920785 3.350368 7.716593 8.183122 37 H 6.890686 9.102487 4.073075 5.635882 8.091104 38 H 8.082419 10.314757 5.836245 3.491381 9.116752 39 H 6.632153 8.682499 4.892003 3.495051 7.487265 40 H 5.126916 7.214468 2.524155 5.648955 6.214597 41 H 4.205619 4.556738 4.930911 10.716226 4.600319 42 H 7.149760 6.273200 8.285407 14.930588 7.160721 43 H 6.734077 6.123868 7.453805 14.712531 7.004712 44 H 3.259348 3.960020 4.091312 10.986349 4.117526 45 H 2.515492 4.185656 2.765593 9.230698 3.745526 46 H 5.641782 6.968411 2.991344 9.638840 6.671276 47 H 6.638333 7.928671 3.469657 10.542120 7.746929 48 H 6.090846 6.953592 4.180227 11.327958 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545023 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481359 17 C 7.211718 4.789062 4.819098 3.915589 4.673559 18 C 6.672461 4.387701 4.272787 3.671321 4.347499 19 C 10.377989 8.975825 8.934455 8.921990 9.263419 20 C 7.387294 5.369409 5.286382 4.934339 5.478749 21 C 8.374878 6.411881 6.531463 6.147077 6.769751 22 C 9.255023 7.492880 7.598789 7.345468 7.885333 23 C 9.259120 7.685866 7.634347 7.544825 7.934188 24 C 8.374626 6.841816 6.603051 6.599907 6.872068 25 C 7.397476 5.642497 5.347184 5.237730 5.561889 26 C 3.316201 2.517892 1.524981 2.537842 2.998740 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403942 4.727779 3.809470 4.770808 4.657945 29 C 4.715028 5.087901 4.353908 5.125970 5.096594 30 C 4.383788 4.399084 3.851565 4.424419 4.637559 31 C 3.688588 3.113800 2.564737 3.127534 3.617184 32 H 3.130947 4.457736 5.221275 6.632457 7.638492 33 H 1.081084 2.861279 3.589960 4.875659 5.919135 34 H 4.381097 2.658090 1.923804 2.480358 3.077306 35 H 4.916031 2.739054 2.169165 1.093557 2.154789 36 H 8.130252 5.747203 5.878396 4.951789 5.672674 37 H 8.615744 6.563338 6.822457 6.313257 7.047950 38 H 10.091254 8.353750 8.560444 8.276652 8.864354 39 H 8.625426 7.299655 6.944829 7.075913 7.213838 40 H 6.849678 5.155490 4.630789 4.613402 4.789699 41 H 4.018580 3.824974 2.724823 3.863039 3.818563 42 H 5.547997 6.136045 5.437770 6.176811 6.060453 43 H 5.032416 5.080071 4.700885 5.099366 5.350148 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730020 4.176175 46 H 6.076311 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241902 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161026 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533279 7.373754 28 C 6.128309 8.532100 7.909044 11.868541 8.753722 29 C 6.579229 8.992131 8.556429 12.919286 9.552185 30 C 5.874461 8.221717 7.968681 12.739382 9.100331 31 C 4.532894 6.859823 6.616177 11.498362 7.771877 32 H 6.759473 7.926047 7.041846 8.887196 7.135303 33 H 5.733875 7.630289 7.224154 11.294917 8.086361 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408380 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135929 6.276850 9.768500 6.907814 42 H 7.643536 10.058872 9.632880 13.936943 10.622502 43 H 6.519901 8.782622 8.670868 13.633833 9.877282 44 H 3.386215 5.145616 5.014318 9.892365 6.135859 45 H 2.552527 3.923282 3.538359 8.138929 4.486225 46 H 2.767249 4.799252 4.189989 8.574627 5.085815 47 H 2.690992 4.482879 4.394825 9.432148 5.580344 48 H 3.436270 5.707384 5.404080 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082595 9.038867 7.930663 6.719320 27 C 8.705464 9.614341 9.370982 8.149457 7.063858 28 C 10.088784 10.997924 10.730240 9.486774 8.425433 29 C 10.851016 11.859841 11.718469 10.529493 9.386775 30 C 10.333757 11.442482 11.463918 10.369447 9.137866 31 C 8.979624 10.112090 10.194820 9.152687 7.889559 32 H 7.905822 8.355939 8.091695 7.332457 6.823979 33 H 9.102240 10.066480 10.126409 9.223691 8.166989 34 H 5.112888 6.007115 5.854244 4.737411 3.545494 35 H 6.804305 8.074508 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257011 9.051272 8.676760 7.403529 6.419222 42 H 11.928305 12.926131 12.755882 11.546300 10.425421 43 H 11.064419 12.225351 12.329759 11.281039 10.016779 44 H 7.100222 8.259283 8.573393 7.796351 6.559616 45 H 5.426194 6.528696 6.830067 6.111423 4.920045 46 H 6.442880 7.429724 7.308383 6.150470 4.920319 47 H 6.778488 7.934065 8.088426 7.122526 5.810869 48 H 7.832888 8.935625 8.935810 7.822513 6.540396 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645121 5.637806 6.466828 7.232431 7.238901 33 H 3.156629 3.668866 4.082634 4.086043 3.621159 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302353 8.315329 9.603055 10.032399 9.217267 37 H 8.342468 9.148841 10.519211 11.167773 10.526089 38 H 10.060712 10.637994 12.023833 12.856381 12.392932 39 H 8.154367 8.188494 9.471607 10.606731 10.588471 40 H 5.900476 6.128611 7.467405 8.477631 8.320649 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988566 4.928004 4.985127 4.051199 45 H 3.462574 4.491584 5.717453 6.140466 5.434907 46 H 3.324003 3.654302 4.734723 5.439767 5.222878 47 H 4.008388 4.727613 5.639644 5.960345 5.406272 48 H 2.666761 3.192208 3.928298 4.235706 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495157 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435994 5.005970 4.958745 0.000000 35 H 2.832798 7.123843 4.789513 3.483055 0.000000 36 H 7.857475 8.728001 8.554339 5.229404 5.206396 37 H 9.148609 8.359660 9.278997 5.640850 6.817412 38 H 11.046497 9.108830 10.906895 7.030396 8.943285 39 H 9.448907 7.389606 9.498290 5.025229 8.085042 40 H 7.131766 6.464448 7.579309 2.761452 5.629924 41 H 3.369445 5.293484 4.221890 3.170549 4.522596 42 H 3.390731 8.017052 4.853240 6.933335 6.064455 43 H 2.136240 8.028711 4.130995 6.557885 4.576312 44 H 2.806425 5.154479 2.687430 3.641698 2.564512 45 H 4.106438 4.594269 3.791858 2.555330 3.019869 46 H 4.248286 7.414986 6.252133 2.655724 3.062789 47 H 4.428777 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890619 5.742586 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762308 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811196 10.096618 7.340889 5.439282 42 H 11.095207 12.250921 13.927992 11.582129 9.496010 43 H 9.728920 11.173577 13.144595 11.552272 9.241171 44 H 6.036945 7.111098 9.066891 8.311500 6.116875 45 H 4.828997 5.526237 7.346999 6.683746 4.608258 46 H 5.810312 6.879193 8.455289 6.376662 4.040554 47 H 5.373042 6.965504 8.863768 7.540644 5.153425 48 H 6.703482 8.112984 9.925168 8.087680 5.702437 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985227 4.530362 0.000000 45 H 4.567433 7.199675 6.085397 1.772528 0.000000 46 H 3.495127 6.394542 6.057687 4.767559 4.406539 47 H 4.897052 6.874104 5.985672 4.912787 4.822189 48 H 3.556633 5.132396 4.544119 4.416970 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584059537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000021 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1615 1400. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1615 1400. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000030 -0.000000100 -0.000000151 2 9 0.000000261 0.000000536 0.000000354 3 9 0.000000257 0.000000878 0.000000202 4 8 0.000000108 0.000000098 0.000000008 5 7 -0.000000014 -0.000000054 0.000000581 6 7 0.000000103 -0.000000070 0.000000483 7 7 0.000000372 0.000000011 0.000000916 8 7 -0.000000069 -0.000000169 -0.000000329 9 7 -0.000000449 -0.000001282 -0.000000668 10 6 0.000000140 -0.000000075 0.000000615 11 6 0.000000210 0.000000117 0.000000684 12 6 0.000000113 0.000000056 0.000000252 13 6 0.000000064 0.000000276 0.000000075 14 6 0.000000025 0.000000189 -0.000000120 15 6 0.000000023 0.000000468 -0.000000299 16 6 -0.000000024 0.000000063 -0.000000133 17 6 -0.000000215 -0.000000347 -0.000000344 18 6 -0.000000152 -0.000000316 -0.000000244 19 6 -0.000000333 -0.000001133 -0.000000558 20 6 -0.000000192 -0.000000569 -0.000000389 21 6 -0.000000265 -0.000000793 -0.000000384 22 6 -0.000000302 -0.000001005 -0.000000478 23 6 -0.000000318 -0.000000950 -0.000000496 24 6 -0.000000245 -0.000000701 -0.000000462 25 6 -0.000000221 -0.000000503 -0.000000442 26 6 0.000000083 0.000000516 0.000000158 27 6 0.000000187 0.000000579 0.000000149 28 6 0.000000182 0.000000828 0.000000265 29 6 0.000000311 0.000000948 0.000000332 30 6 0.000000269 0.000000868 0.000000388 31 6 0.000000130 0.000000648 0.000000326 32 1 0.000000076 -0.000000271 0.000000704 33 1 0.000000194 0.000000357 0.000000690 34 1 -0.000000027 -0.000000036 0.000000024 35 1 0.000000063 0.000000369 -0.000000028 36 1 -0.000000196 -0.000000501 -0.000000378 37 1 -0.000000256 -0.000000848 -0.000000353 38 1 -0.000000358 -0.000001171 -0.000000483 39 1 -0.000000255 -0.000000667 -0.000000532 40 1 -0.000000153 -0.000000334 -0.000000418 41 1 0.000000101 0.000000478 0.000000080 42 1 0.000000328 0.000001136 0.000000404 43 1 0.000000304 0.000000982 0.000000447 44 1 0.000000091 0.000000191 0.000000396 45 1 0.000000042 -0.000000108 0.000000253 46 1 -0.000000014 0.000000360 -0.000000387 47 1 -0.000000015 0.000000434 -0.000000449 48 1 0.000000066 0.000000616 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000444 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 0.000000035 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-12 DEPred=-7.78D-12 R=-5.26D-01 Trust test=-5.26D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00219 0.00249 0.00305 0.00388 0.00510 Eigenvalues --- 0.00809 0.00945 0.01312 0.01430 0.01623 Eigenvalues --- 0.01794 0.01887 0.02040 0.02060 0.02067 Eigenvalues --- 0.02129 0.02139 0.02169 0.02176 0.02183 Eigenvalues --- 0.02189 0.02202 0.02211 0.02218 0.02229 Eigenvalues --- 0.02236 0.02255 0.02261 0.02294 0.02404 Eigenvalues --- 0.02434 0.02488 0.03091 0.04507 0.04671 Eigenvalues --- 0.04872 0.05168 0.05465 0.05551 0.05591 Eigenvalues --- 0.05658 0.05934 0.06164 0.06631 0.07106 Eigenvalues --- 0.07346 0.08431 0.08725 0.09740 0.12651 Eigenvalues --- 0.15104 0.15370 0.15802 0.15913 0.15935 Eigenvalues --- 0.15997 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16021 0.16062 0.16138 0.16949 0.18650 Eigenvalues --- 0.19134 0.19475 0.20651 0.21816 0.22030 Eigenvalues --- 0.22365 0.22680 0.22919 0.23354 0.23716 Eigenvalues --- 0.24092 0.24379 0.24719 0.24888 0.24963 Eigenvalues --- 0.25079 0.25149 0.25534 0.25841 0.26926 Eigenvalues --- 0.27611 0.28248 0.29304 0.29573 0.30828 Eigenvalues --- 0.32366 0.33658 0.34351 0.34445 0.34544 Eigenvalues --- 0.34591 0.34680 0.34795 0.34968 0.35328 Eigenvalues --- 0.35414 0.35451 0.35482 0.35495 0.35502 Eigenvalues --- 0.35695 0.35893 0.35963 0.36446 0.36991 Eigenvalues --- 0.39126 0.40191 0.40910 0.41745 0.42312 Eigenvalues --- 0.43027 0.43925 0.45379 0.45563 0.46559 Eigenvalues --- 0.46709 0.46823 0.46931 0.47539 0.47583 Eigenvalues --- 0.47979 0.48115 0.49932 0.51268 0.52117 Eigenvalues --- 0.52592 0.53827 0.54440 0.56248 0.59093 Eigenvalues --- 0.62822 0.67701 1.25926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.75354952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19452606D-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 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -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 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.258849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977253 6.694373 2 9 0 -2.005375 10.811608 2.790466 3 9 0 2.380425 9.362860 -0.051223 4 8 0 1.084753 8.431532 4.468649 5 7 0 1.112910 11.206999 5.095353 6 7 0 2.111523 10.935102 5.962654 7 7 0 2.702801 12.624621 4.577917 8 7 0 -0.487056 7.380680 6.491408 9 7 0 3.763376 4.203123 11.978395 10 6 0 3.037982 11.809900 5.611609 11 6 0 1.483567 12.211750 4.279361 12 6 0 -0.111177 10.438715 5.109422 13 6 0 -0.054419 9.196622 4.176824 14 6 0 -1.350909 8.340591 4.375886 15 6 0 -1.363110 7.114367 3.453562 16 6 0 -1.472199 7.893357 5.806946 17 6 0 -2.182725 7.278568 8.051757 18 6 0 -0.862546 7.032627 7.771373 19 6 0 2.980400 4.686039 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109192 6.369104 10.064293 22 6 0 0.820805 5.793637 10.914435 23 6 0 2.016787 5.278596 10.393129 24 6 0 2.266427 5.349702 9.015736 25 6 0 1.326849 5.924544 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182086 9.293444 1.967004 28 6 0 1.293240 9.720933 0.652484 29 6 0 0.324966 10.502236 0.040648 30 6 0 -0.793887 10.863895 0.784489 31 6 0 -0.902680 10.436144 2.097902 32 1 0 3.987970 11.865131 6.126156 33 1 0 0.841893 12.607219 3.504377 34 1 0 0.914042 7.995906 5.326339 35 1 0 -2.211646 8.972416 4.139677 36 1 0 -2.732900 7.070635 8.958192 37 1 0 -1.018919 6.784533 10.485367 38 1 0 0.632217 5.747654 11.981602 39 1 0 3.191825 4.952224 8.612751 40 1 0 1.515720 5.973350 7.107560 41 1 0 1.958472 8.684675 2.413066 42 1 0 0.446199 10.817709 -0.989490 43 1 0 -1.583710 11.472970 0.358732 44 1 0 -0.939513 11.090528 4.826714 45 1 0 -0.259673 10.114536 6.140910 46 1 0 -0.479553 6.497710 3.633357 47 1 0 -2.255038 6.509370 3.635960 48 1 0 -1.366248 7.421432 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793264 0.000000 5 N 5.441766 3.897761 5.612013 2.845482 0.000000 6 N 5.920267 5.198738 6.221814 3.090982 1.350321 7 N 7.628559 5.352468 5.672032 4.495777 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376023 9 N 9.350310 12.703094 13.162338 9.025007 10.171308 10 C 7.203506 5.864374 6.203874 4.066305 2.082285 11 C 6.599085 4.043504 5.260654 3.805907 1.346386 12 C 4.088021 3.017382 5.830764 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847640 15 C 3.716402 3.810747 5.599401 2.959283 5.057251 16 C 1.738193 4.230794 7.163818 2.935758 4.262555 17 C 1.715142 6.339954 9.530210 4.984417 5.918961 18 C 2.543650 6.355800 8.782930 4.081287 5.337498 19 C 8.190297 11.585779 12.261006 7.989885 9.170512 20 C 3.983503 7.641126 9.482816 4.759614 6.048885 21 C 4.700519 8.731546 10.839023 6.081969 7.041954 22 C 6.074956 9.958222 11.636899 6.969671 7.953082 23 C 6.765800 10.227047 11.220424 6.775629 8.001836 24 C 6.297190 9.318513 9.916056 5.618721 7.141983 25 C 4.981782 7.998136 8.977043 4.480364 6.117886 26 C 5.265521 2.375785 3.626384 2.357952 3.023890 27 C 6.424481 3.625302 2.348207 2.647752 3.667839 28 C 7.594247 4.079387 1.343648 4.033502 4.688283 29 C 7.840135 3.617693 2.351920 4.946947 5.164067 30 C 6.926087 2.344010 3.609401 4.797782 4.726219 31 C 5.605756 1.355196 4.068102 3.686298 3.693445 32 H 7.985882 6.939518 6.856061 4.792243 3.124366 33 H 6.789753 3.441049 5.053241 4.292454 2.136650 34 H 4.112712 4.783495 5.739078 0.977009 3.225527 35 H 2.843150 2.290316 6.229222 3.356639 4.118173 36 H 2.449579 7.250174 10.609899 6.048349 6.842608 37 H 4.424841 8.740820 11.367631 6.583232 7.290758 38 H 6.772131 10.820236 12.685221 7.990773 8.800905 39 H 7.122529 9.759214 9.755846 5.806799 7.471023 40 H 4.925249 7.378628 7.967727 3.632113 5.621593 41 H 6.562392 4.514240 2.590502 2.247862 3.777798 42 H 8.873687 4.505365 2.595797 5.991066 6.133626 43 H 7.366598 2.555099 4.509434 5.767361 5.456929 44 H 4.157032 2.315202 6.148259 3.360971 2.073204 45 H 3.491419 3.841726 6.773304 2.726984 2.042216 46 H 4.211112 4.652775 5.474001 2.623820 5.181773 47 H 3.465804 4.391634 6.574591 3.942371 5.961595 48 H 4.611162 3.471376 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429273 0.000000 9 N 9.178088 11.261151 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946116 0.000000 11 C 2.204004 1.321411 5.667075 11.340668 2.086282 12 C 2.432036 3.602659 3.376795 10.053733 3.471245 13 C 3.301940 4.417501 2.973570 10.018737 4.295437 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939647 3.172837 10.364794 6.787842 16 C 4.703139 6.428529 1.304543 8.894709 5.976554 17 C 6.014578 8.032198 2.306601 7.760989 7.330967 18 C 5.229327 7.360724 1.378566 6.863256 6.534603 19 C 8.242611 10.384628 6.487647 1.162970 9.095873 20 C 5.618645 7.859331 2.462813 5.393771 6.839198 21 C 6.527124 8.782887 3.732502 4.832395 7.702815 22 C 7.254015 9.505562 4.877743 3.510052 8.320532 23 C 7.185690 9.394221 5.090325 2.592351 8.158658 24 C 6.367260 8.532825 4.251914 3.511815 7.342856 25 C 5.532785 7.727646 2.870871 4.834555 6.643158 26 C 4.040230 4.387078 4.430798 11.355585 4.673329 27 C 4.418610 4.497352 5.187960 11.523991 4.802088 28 C 5.508330 5.082056 6.537528 12.838383 5.656928 29 C 6.200751 5.544855 7.212197 13.928793 6.332933 30 C 5.938002 5.451337 6.692971 13.799930 6.235321 31 C 4.926528 4.892790 5.367634 12.579616 5.455470 32 H 2.100652 2.150704 6.345831 9.643936 1.081798 33 H 3.232811 2.148434 6.164833 12.287102 3.146260 34 H 3.236933 5.018446 1.923269 8.170296 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883007 8.920786 3.350368 7.716596 8.183113 37 H 6.890705 9.102516 4.073080 5.635881 8.091124 38 H 8.082431 10.314773 5.836247 3.491381 9.116762 39 H 6.632111 8.682437 4.891999 3.495051 7.487206 40 H 5.126867 7.214406 2.524150 5.648955 6.214537 41 H 4.205641 4.556728 4.930911 10.716226 4.600331 42 H 7.149783 6.273213 8.285407 14.930588 7.160746 43 H 6.734091 6.123887 7.453804 14.712531 7.004732 44 H 3.259346 3.960024 4.091320 10.986358 4.117526 45 H 2.515486 4.185657 2.765596 9.230707 3.745523 46 H 5.641785 6.968400 2.991345 9.638839 6.671274 47 H 6.638333 7.928666 3.469657 10.542120 7.746927 48 H 6.090853 6.953589 4.180228 11.327958 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969472 2.523073 1.504214 2.481358 17 C 7.211724 4.789068 4.819100 3.915589 4.673556 18 C 6.672459 4.387707 4.272789 3.671321 4.347497 19 C 10.377975 8.975830 8.934456 8.921990 9.263418 20 C 7.387288 5.369415 5.286384 4.934339 5.478748 21 C 8.374892 6.411901 6.531473 6.147080 6.769748 22 C 9.255032 7.492897 7.598798 7.345470 7.885330 23 C 9.259109 7.685871 7.634348 7.544825 7.934188 24 C 8.374593 6.841808 6.603044 6.599904 6.872070 25 C 7.397445 5.642487 5.347175 5.237727 5.561892 26 C 3.316196 2.517892 1.524981 2.537841 2.998738 27 C 3.735558 3.585940 2.534092 3.623080 3.665549 28 C 4.403934 4.727779 3.809470 4.770807 4.657942 29 C 4.715027 5.087900 4.353908 5.125969 5.096591 30 C 4.383793 4.399082 3.851565 4.424418 4.637556 31 C 3.688593 3.113798 2.564737 3.127533 3.617182 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589949 4.875657 5.919125 34 H 4.381080 2.658090 1.923804 2.480357 3.077308 35 H 4.916035 2.739052 2.169165 1.093557 2.154789 36 H 8.130260 5.747210 5.878398 4.951789 5.672670 37 H 8.615778 6.563370 6.822474 6.313263 7.047945 38 H 10.091276 8.353774 8.560456 8.276655 8.864350 39 H 8.625377 7.299638 6.944816 7.075908 7.213842 40 H 6.849626 5.155466 4.630770 4.613397 4.789706 41 H 4.018563 3.824976 2.724824 3.863038 3.818561 42 H 5.547997 6.136044 5.437770 6.176809 6.060450 43 H 5.032426 5.080068 4.700884 5.099365 5.350146 44 H 2.725445 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730016 4.176173 46 H 6.076299 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299709 6.767793 27 C 4.873461 7.239192 6.556105 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868541 8.753722 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616178 11.498362 7.771878 32 H 6.759462 7.926031 7.041828 8.887164 7.135280 33 H 5.733876 7.630302 7.224157 11.294906 8.086360 34 H 2.436318 4.187176 3.172123 7.107403 3.783533 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607433 2.940127 37 H 4.829345 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034054 2.686794 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768500 6.907815 42 H 7.643535 10.058872 9.632880 13.936943 10.622503 43 H 6.519900 8.782623 8.670869 13.633833 9.877282 44 H 3.386223 5.145631 5.014330 9.892373 6.135870 45 H 2.552525 3.923287 3.538365 8.138938 4.486234 46 H 2.767248 4.799249 4.189987 8.574627 5.085814 47 H 2.690992 4.482874 4.394823 9.432148 5.580342 48 H 3.436270 5.707382 5.404079 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040299 9.082602 9.038867 7.930655 6.719312 27 C 8.705472 9.614348 9.370982 8.149449 7.063850 28 C 10.088792 10.997931 10.730240 9.486767 8.425425 29 C 10.851024 11.859848 11.718469 10.529486 9.386767 30 C 10.333766 11.442489 11.463918 10.369439 9.137858 31 C 8.979633 10.112097 10.194820 9.152680 7.889551 32 H 7.905818 8.355931 8.091666 7.332407 6.823931 33 H 9.102260 10.066494 10.126401 9.223661 8.166961 34 H 5.112895 6.007120 5.854244 4.737403 3.545484 35 H 6.804309 8.074512 8.404142 7.546731 6.171443 36 H 2.932482 4.252815 5.275412 5.287551 4.290682 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051279 8.676760 7.403521 6.419214 42 H 11.928313 12.926138 12.755882 11.546293 10.425413 43 H 11.064427 12.225358 12.329759 11.281032 10.016772 44 H 7.100247 8.259305 8.573403 7.796348 6.559612 45 H 5.426217 6.528717 6.830077 6.111419 4.920039 46 H 6.442875 7.429720 7.308382 6.150473 4.920323 47 H 6.778480 7.934058 8.088425 7.122532 5.810876 48 H 7.832886 8.935622 8.935810 7.822514 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645136 5.637828 6.466857 7.232460 7.238925 33 H 3.156612 3.668835 4.082604 4.086023 3.621152 34 H 3.196447 3.611175 4.996443 5.879391 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302354 8.315329 9.603056 10.032399 9.217267 37 H 8.342485 9.148856 10.519226 11.167788 10.526104 38 H 10.060724 10.638005 12.023844 12.856393 12.392943 39 H 8.154353 8.188479 9.471593 10.606717 10.588458 40 H 5.900459 6.128593 7.467389 8.477615 8.320634 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739524 3.988563 4.927999 4.985120 4.051191 45 H 3.462574 4.491586 5.717454 6.140465 5.434903 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008386 4.727611 5.639641 5.960342 5.406269 48 H 2.666759 3.192205 3.928294 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495174 0.000000 33 H 3.120140 4.161997 0.000000 34 H 4.435994 5.005961 4.958726 0.000000 35 H 2.832796 7.123842 4.789519 3.483054 0.000000 36 H 7.857476 8.727984 8.554356 5.229404 5.206396 37 H 9.148625 8.359673 9.279036 5.640862 6.817419 38 H 11.046509 9.108833 10.906922 7.030404 8.943290 39 H 9.448894 7.389539 9.498243 5.025216 8.085037 40 H 7.131750 6.464383 7.579261 2.761430 5.629919 41 H 3.369445 5.293504 4.221855 3.170552 4.522595 42 H 3.390731 8.017085 4.853222 6.933336 6.064454 43 H 2.136241 8.028734 4.130998 6.557885 4.576311 44 H 2.806419 5.154478 2.687440 3.641700 2.564515 45 H 4.106434 4.594265 3.791863 2.555333 3.019862 46 H 4.248284 7.414985 6.252116 2.655726 3.062789 47 H 4.428775 8.594207 6.840472 3.887189 2.514401 48 H 3.065554 7.890625 5.742574 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313406 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301536 4.959275 4.305051 0.000000 40 H 4.762315 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811211 10.096629 7.340874 5.439264 42 H 11.095207 12.250935 13.928004 11.582116 9.495995 43 H 9.728921 11.173592 13.144606 11.552259 9.241156 44 H 6.036960 7.111136 9.066921 8.311486 6.116857 45 H 4.829002 5.526272 7.347027 6.683734 4.608237 46 H 5.810308 6.879187 8.455283 6.376668 4.040563 47 H 5.373036 6.965492 8.863757 7.540654 5.153440 48 H 6.703478 8.112981 9.925165 8.087682 5.702441 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985219 4.530354 0.000000 45 H 4.567438 7.199674 6.085392 1.772528 0.000000 46 H 3.495124 6.394539 6.057685 4.767561 4.406540 47 H 4.897050 6.874101 5.985669 4.912790 4.822186 48 H 3.556630 5.132392 4.544117 4.416970 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586036590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2958 930. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000062 -0.000000074 -0.000000178 2 9 0.000000129 0.000000601 0.000000278 3 9 0.000000213 0.000000903 0.000000234 4 8 0.000000021 0.000000190 -0.000000152 5 7 0.000000159 0.000000083 0.000000409 6 7 0.000000102 -0.000000211 0.000000663 7 7 0.000000015 0.000000102 0.000000822 8 7 -0.000000057 -0.000000070 -0.000000250 9 7 -0.000000372 -0.000001302 -0.000000600 10 6 0.000000159 -0.000000225 0.000000542 11 6 0.000000243 0.000000231 0.000000686 12 6 0.000000131 0.000000079 0.000000327 13 6 0.000000105 0.000000271 0.000000152 14 6 0.000000037 0.000000194 -0.000000071 15 6 -0.000000017 0.000000410 -0.000000289 16 6 -0.000000104 -0.000000059 -0.000000237 17 6 -0.000000155 -0.000000321 -0.000000374 18 6 -0.000000179 -0.000000431 -0.000000207 19 6 -0.000000588 -0.000001036 -0.000000788 20 6 -0.000000192 -0.000000538 -0.000000389 21 6 -0.000000256 -0.000000796 -0.000000379 22 6 -0.000000148 -0.000001035 -0.000000512 23 6 -0.000000260 -0.000000963 -0.000000425 24 6 -0.000000317 -0.000000715 -0.000000389 25 6 -0.000000130 -0.000000569 -0.000000399 26 6 0.000000234 0.000000477 0.000000214 27 6 0.000000169 0.000000563 0.000000170 28 6 0.000000205 0.000000820 0.000000203 29 6 0.000000286 0.000000958 0.000000386 30 6 0.000000274 0.000000864 0.000000383 31 6 0.000000195 0.000000677 0.000000187 32 1 0.000000123 -0.000000277 0.000000734 33 1 0.000000261 0.000000306 0.000000789 34 1 -0.000000043 -0.000000028 -0.000000003 35 1 0.000000089 0.000000343 0.000000007 36 1 -0.000000173 -0.000000498 -0.000000349 37 1 -0.000000258 -0.000000802 -0.000000355 38 1 -0.000000358 -0.000001139 -0.000000502 39 1 -0.000000296 -0.000000677 -0.000000531 40 1 -0.000000179 -0.000000357 -0.000000417 41 1 0.000000120 0.000000463 0.000000112 42 1 0.000000332 0.000001128 0.000000423 43 1 0.000000309 0.000000977 0.000000455 44 1 0.000000162 0.000000139 0.000000424 45 1 0.000000025 -0.000000057 0.000000300 46 1 -0.000000009 0.000000363 -0.000000388 47 1 -0.000000010 0.000000424 -0.000000458 48 1 0.000000063 0.000000612 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000445 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 0.000000047 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= 1.14D-11 DEPred=-6.26D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00227 0.00280 0.00297 0.00398 0.00447 Eigenvalues --- 0.00811 0.00949 0.01325 0.01420 0.01624 Eigenvalues --- 0.01794 0.01889 0.02041 0.02058 0.02067 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02183 Eigenvalues --- 0.02189 0.02202 0.02211 0.02219 0.02229 Eigenvalues --- 0.02236 0.02255 0.02261 0.02294 0.02402 Eigenvalues --- 0.02438 0.02488 0.03098 0.04510 0.04667 Eigenvalues --- 0.04824 0.05172 0.05461 0.05551 0.05586 Eigenvalues --- 0.05641 0.05938 0.06182 0.06639 0.07141 Eigenvalues --- 0.07361 0.08430 0.08706 0.09749 0.12615 Eigenvalues --- 0.15080 0.15354 0.15813 0.15884 0.15938 Eigenvalues --- 0.15996 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16022 0.16065 0.16139 0.16937 0.18702 Eigenvalues --- 0.19115 0.19349 0.20592 0.21763 0.22029 Eigenvalues --- 0.22354 0.22670 0.22920 0.23342 0.23716 Eigenvalues --- 0.24090 0.24411 0.24710 0.24869 0.24958 Eigenvalues --- 0.25066 0.25150 0.25538 0.25836 0.26915 Eigenvalues --- 0.27578 0.28414 0.29293 0.29549 0.30830 Eigenvalues --- 0.32385 0.33658 0.34346 0.34443 0.34544 Eigenvalues --- 0.34587 0.34681 0.34795 0.34941 0.35329 Eigenvalues --- 0.35414 0.35452 0.35480 0.35495 0.35500 Eigenvalues --- 0.35699 0.35893 0.35963 0.36436 0.36926 Eigenvalues --- 0.39136 0.40223 0.40787 0.41725 0.42312 Eigenvalues --- 0.43025 0.43989 0.45360 0.45536 0.46573 Eigenvalues --- 0.46745 0.46842 0.46964 0.47528 0.47572 Eigenvalues --- 0.47978 0.48111 0.49879 0.51295 0.52075 Eigenvalues --- 0.52401 0.53798 0.54367 0.56221 0.59060 Eigenvalues --- 0.62678 0.67596 1.25875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.31267549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26675555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 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0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000023 0.000004 NO Predicted change in Energy=-1.144050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977254 6.694372 2 9 0 -2.005373 10.811605 2.790466 3 9 0 2.380436 9.362872 -0.051216 4 8 0 1.084756 8.431528 4.468648 5 7 0 1.112904 11.207001 5.095352 6 7 0 2.111532 10.935100 5.962634 7 7 0 2.702772 12.624649 4.577917 8 7 0 -0.487056 7.380672 6.491405 9 7 0 3.763368 4.203114 11.978397 10 6 0 3.037977 11.809914 5.611590 11 6 0 1.483539 12.211771 4.279372 12 6 0 -0.111176 10.438708 5.109427 13 6 0 -0.054417 9.196618 4.176825 14 6 0 -1.350906 8.340584 4.375883 15 6 0 -1.363103 7.114361 3.453559 16 6 0 -1.472198 7.893350 5.806943 17 6 0 -2.182722 7.278571 8.051757 18 6 0 -0.862545 7.032624 7.771372 19 6 0 2.980393 4.686031 11.266890 20 6 0 0.125103 6.437943 8.682745 21 6 0 -0.109177 6.369136 10.064296 22 6 0 0.820818 5.793667 10.914440 23 6 0 2.016782 5.278590 10.393130 24 6 0 2.266408 5.349662 9.015732 25 6 0 1.326833 5.924506 8.174054 26 6 0 0.065213 9.648515 2.725258 27 6 0 1.182092 9.293448 1.967008 28 6 0 1.293249 9.720941 0.652489 29 6 0 0.324975 10.502243 0.040653 30 6 0 -0.793881 10.863898 0.784492 31 6 0 -0.902676 10.436143 2.097904 32 1 0 3.987972 11.865146 6.126124 33 1 0 0.841848 12.607247 3.504404 34 1 0 0.914045 7.995899 5.326337 35 1 0 -2.211644 8.972409 4.139673 36 1 0 -2.732897 7.070641 8.958194 37 1 0 -1.018890 6.784594 10.485372 38 1 0 0.632243 5.747712 11.981610 39 1 0 3.191793 4.952155 8.612745 40 1 0 1.515691 5.973286 7.107553 41 1 0 1.958479 8.684680 2.413071 42 1 0 0.446209 10.817718 -0.989484 43 1 0 -1.583704 11.472972 0.358735 44 1 0 -0.939519 11.090516 4.826725 45 1 0 -0.259665 10.114525 6.140914 46 1 0 -0.479546 6.497705 3.633356 47 1 0 -2.255031 6.509363 3.635954 48 1 0 -1.366239 7.421426 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642853 4.246170 4.793261 0.000000 5 N 5.441760 3.897755 5.612006 2.845488 0.000000 6 N 5.920274 5.198732 6.221784 3.090977 1.350321 7 N 7.628552 5.352452 5.672033 4.495796 2.192064 8 N 2.556261 5.270061 7.413333 2.768833 4.376029 9 N 9.350308 12.703095 13.162340 9.025009 10.171318 10 C 7.203509 5.864362 6.203849 4.066311 2.082285 11 C 6.599072 4.043490 5.260669 3.805928 1.346386 12 C 4.088012 3.017386 5.830763 2.422731 1.445284 13 C 4.036464 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879388 2.439124 3.847641 15 C 3.716408 3.810750 5.599405 2.959281 5.057252 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984416 5.918957 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190296 11.585780 12.261008 7.989887 9.170521 20 C 3.983503 7.641126 9.482817 4.759615 6.048889 21 C 4.700519 8.731535 10.839014 6.081959 7.041934 22 C 6.074957 9.958213 11.636891 6.969663 7.953067 23 C 6.765799 10.227047 11.220426 6.775631 8.001844 24 C 6.297188 9.318524 9.916068 5.618735 7.142015 25 C 4.981780 7.998147 8.977055 4.480380 6.117919 26 C 5.265519 2.375786 3.626384 2.357951 3.023885 27 C 6.424480 3.625302 2.348207 2.647750 3.667834 28 C 7.594247 4.079387 1.343648 4.033500 4.688276 29 C 7.840134 3.617692 2.351920 4.946945 5.164059 30 C 6.926086 2.344009 3.609401 4.797781 4.726210 31 C 5.605753 1.355196 4.068102 3.686298 3.693437 32 H 7.985890 6.939506 6.856024 4.792246 3.124365 33 H 6.789731 3.441033 5.053282 4.292481 2.136650 34 H 4.112712 4.783497 5.739076 0.977009 3.225535 35 H 2.843149 2.290317 6.229223 3.356639 4.118172 36 H 2.449580 7.250170 10.609899 6.048348 6.842602 37 H 4.424842 8.740798 11.367613 6.583213 7.290717 38 H 6.772132 10.820220 12.685207 7.990760 8.800877 39 H 7.122528 9.759232 9.755867 5.806822 7.471073 40 H 4.925246 7.378649 7.967750 3.632145 5.621651 41 H 6.562392 4.514240 2.590502 2.247860 3.777795 42 H 8.873687 4.505365 2.595797 5.991064 6.133617 43 H 7.366596 2.555098 4.509434 5.767360 5.456920 44 H 4.157013 2.315208 6.148265 3.360971 2.073203 45 H 3.491415 3.841735 6.773300 2.726981 2.042217 46 H 4.211117 4.652778 5.474007 2.623818 5.181776 47 H 3.465813 4.391636 6.574595 3.942369 5.961597 48 H 4.611167 3.471380 4.882541 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434661 6.429287 0.000000 9 N 9.178105 11.261182 7.633483 0.000000 10 C 1.321678 1.358174 5.728710 9.946147 0.000000 11 C 2.204004 1.321411 5.667085 11.340687 2.086282 12 C 2.432036 3.602659 3.376793 10.053729 3.471245 13 C 3.301934 4.417507 2.973570 10.018737 4.295436 14 C 4.608445 5.901385 2.478528 10.053491 5.729356 15 C 5.741654 6.939654 3.172836 10.364793 6.787843 16 C 4.703148 6.428535 1.304543 8.894709 5.976563 17 C 6.014588 8.032197 2.306602 7.760987 7.330975 18 C 5.229339 7.360733 1.378566 6.863255 6.534618 19 C 8.242628 10.384657 6.487646 1.162970 9.095903 20 C 5.618659 7.859346 2.462813 5.393770 6.839218 21 C 6.527114 8.782874 3.732499 4.832395 7.702807 22 C 7.254009 9.505555 4.877741 3.510052 8.320531 23 C 7.185706 9.394247 5.090325 2.592351 8.158686 24 C 6.367301 8.532881 4.251916 3.511815 7.342913 25 C 5.532828 7.727699 2.870874 4.834555 6.643212 26 C 4.040214 4.387076 4.430798 11.355586 4.673316 27 C 4.418586 4.497356 5.187961 11.523992 4.802071 28 C 5.508304 5.082053 6.537529 12.838384 5.656905 29 C 6.200727 5.544844 7.212198 13.928794 6.332908 30 C 5.937984 5.451321 6.692971 13.799930 6.235299 31 C 4.926514 4.892778 5.367634 12.579617 5.455454 32 H 2.100652 2.150704 6.345850 9.643976 1.081798 33 H 3.232811 2.148434 6.164839 12.287119 3.146260 34 H 3.236936 5.018467 1.923271 8.170298 4.374834 35 H 5.085783 6.138599 3.322419 10.949545 6.146258 36 H 6.883016 8.920781 3.350368 7.716592 8.183120 37 H 6.890675 9.102475 4.073074 5.635881 8.091092 38 H 8.082411 10.314749 5.836244 3.491381 9.116744 39 H 6.632170 8.682519 4.892003 3.495051 7.487286 40 H 5.126935 7.214489 2.524156 5.648955 6.214619 41 H 4.205617 4.556741 4.930911 10.716227 4.600318 42 H 7.149757 6.273199 8.285407 14.930589 7.160719 43 H 6.734074 6.123866 7.453805 14.712531 7.004709 44 H 3.259349 3.960019 4.091311 10.986349 4.117526 45 H 2.515492 4.185656 2.765593 9.230698 3.745527 46 H 5.641781 6.968413 2.991342 9.638837 6.671277 47 H 6.638333 7.928672 3.469656 10.542119 7.746929 48 H 6.090845 6.953593 4.180226 11.327956 6.995635 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386292 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969470 2.523072 1.504214 2.481359 17 C 7.211715 4.789058 4.819097 3.915589 4.673561 18 C 6.672461 4.387700 4.272787 3.671321 4.347499 19 C 10.377993 8.975826 8.934456 8.921989 9.263417 20 C 7.387295 5.369409 5.286382 4.934339 5.478748 21 C 8.374872 6.411876 6.531461 6.147076 6.769752 22 C 9.255019 7.492876 7.598787 7.345467 7.885333 23 C 9.259124 7.685866 7.634347 7.544825 7.934187 24 C 8.374636 6.841821 6.603054 6.599907 6.872065 25 C 7.397487 5.642502 5.347187 5.237731 5.561887 26 C 3.316203 2.517892 1.524981 2.537842 2.998740 27 C 3.735573 3.585939 2.534092 3.623080 3.665552 28 C 4.403944 4.727779 3.809470 4.770808 4.657945 29 C 4.715029 5.087901 4.353908 5.125970 5.096595 30 C 4.383787 4.399084 3.851565 4.424419 4.637560 31 C 3.688587 3.113800 2.564737 3.127534 3.617185 32 H 3.130947 4.457736 5.221275 6.632458 7.638491 33 H 1.081084 2.861279 3.589962 4.875660 5.919137 34 H 4.381100 2.658091 1.923804 2.480357 3.077305 35 H 4.916031 2.739054 2.169165 1.093557 2.154789 36 H 8.130247 5.747199 5.878394 4.951789 5.672676 37 H 8.615732 6.563328 6.822451 6.313255 7.047951 38 H 10.091246 8.353743 8.560440 8.276651 8.864355 39 H 8.625443 7.299664 6.944834 7.075914 7.213834 40 H 6.849695 5.155501 4.630796 4.613404 4.789695 41 H 4.018584 3.824974 2.724823 3.863039 3.818563 42 H 5.547998 6.136045 5.437770 6.176811 6.060454 43 H 5.032415 5.080071 4.700885 5.099366 5.350149 44 H 2.725439 1.091295 2.189206 2.816846 4.227862 45 H 3.301899 1.091380 2.177689 2.730020 4.176175 46 H 6.076313 4.224451 2.785718 2.169520 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880675 4.241902 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453139 2.424959 25 C 4.161026 3.763698 2.486656 3.719370 1.402333 26 C 3.865361 6.248315 5.759069 10.299709 6.767792 27 C 4.873462 7.239191 6.556104 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579229 8.992130 8.556429 12.919287 9.552185 30 C 5.874460 8.221715 7.968680 12.739383 9.100331 31 C 4.532893 6.859822 6.616176 11.498362 7.771877 32 H 6.759474 7.926046 7.041848 8.887203 7.135306 33 H 5.733874 7.630284 7.224153 11.294920 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829340 2.742444 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674285 3.408243 39 H 6.186757 5.883224 4.633996 2.675818 3.408379 40 H 3.782289 4.034049 2.686794 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768502 6.907815 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519900 8.782621 8.670868 13.633833 9.877281 44 H 3.386213 5.145611 5.014315 9.892364 6.135857 45 H 2.552526 3.923278 3.538357 8.138928 4.486224 46 H 2.767248 4.799253 4.189988 8.574624 5.085814 47 H 2.690992 4.482881 4.394826 9.432147 5.580344 48 H 3.436270 5.707386 5.404080 10.242596 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040288 9.082592 9.038867 7.930666 6.719324 27 C 8.705461 9.614339 9.370983 8.149461 7.063862 28 C 10.088782 10.997923 10.730241 9.486778 8.425437 29 C 10.851013 11.859839 11.718470 10.529497 9.386779 30 C 10.333755 11.442479 11.463918 10.369450 9.137870 31 C 8.979621 10.112088 10.194820 9.152690 7.889562 32 H 7.905818 8.355937 8.091702 7.332472 6.823993 33 H 9.102234 10.066476 10.126412 9.223701 8.166999 34 H 5.112886 6.007113 5.854245 4.737414 3.545498 35 H 6.804304 8.074508 8.404142 7.546734 6.171447 36 H 2.932487 4.252817 5.275409 5.287544 4.290676 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257009 9.051271 8.676761 7.403534 6.419227 42 H 11.928303 12.926129 12.755883 11.546304 10.425424 43 H 11.064416 12.225348 12.329759 11.281042 10.016782 44 H 7.100215 8.259277 8.573393 7.796355 6.559621 45 H 5.426188 6.528690 6.830067 6.111427 4.920050 46 H 6.442879 7.429723 7.308381 6.150467 4.920315 47 H 6.778491 7.934067 8.088424 7.122523 5.810865 48 H 7.832889 8.935624 8.935808 7.822510 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391376 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645120 5.637804 6.466825 7.232427 7.238898 33 H 3.156632 3.668871 4.082639 4.086046 3.621160 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764374 4.042398 5.000503 5.057351 4.104269 36 H 7.302351 8.315328 9.603055 10.032398 9.217266 37 H 8.342463 9.148836 10.519207 11.167768 10.526083 38 H 10.060708 10.637990 12.023829 12.856378 12.392928 39 H 8.154373 8.188500 9.471613 10.606737 10.588477 40 H 5.900483 6.128618 7.467412 8.477637 8.320655 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988567 4.928005 4.985127 4.051199 45 H 3.462574 4.491584 5.717453 6.140466 5.434907 46 H 3.324005 3.654304 4.734725 5.439770 5.222880 47 H 4.008388 4.727614 5.639645 5.960345 5.406272 48 H 2.666762 3.192208 3.928298 4.235707 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495155 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005972 4.958748 0.000000 35 H 2.832797 7.123843 4.789512 3.483055 0.000000 36 H 7.857473 8.727999 8.554334 5.229404 5.206396 37 H 9.148603 8.359648 9.278984 5.640846 6.817410 38 H 11.046493 9.108822 10.906887 7.030393 8.943284 39 H 9.448912 7.389629 9.498305 5.025235 8.085043 40 H 7.131772 6.464471 7.579325 2.761461 5.629926 41 H 3.369445 5.293483 4.221895 3.170549 4.522595 42 H 3.390731 8.017048 4.853243 6.933335 6.064455 43 H 2.136240 8.028708 4.130995 6.557885 4.576311 44 H 2.806426 5.154479 2.687429 3.641698 2.564512 45 H 4.106438 4.594269 3.791857 2.555330 3.019870 46 H 4.248288 7.414986 6.252136 2.655723 3.062789 47 H 4.428777 8.594210 6.840479 3.887187 2.514401 48 H 3.065558 7.890618 5.742589 3.750281 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313420 0.000000 38 H 4.713316 2.457660 0.000000 39 H 6.301528 4.959276 4.305051 0.000000 40 H 4.762306 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811192 10.096615 7.340896 5.439290 42 H 11.095206 12.250916 13.927989 11.582135 9.496016 43 H 9.728919 11.173571 13.144591 11.552277 9.241176 44 H 6.036939 7.111086 9.066883 8.311507 6.116884 45 H 4.828992 5.526226 7.346991 6.683754 4.608268 46 H 5.810313 6.879195 8.455289 6.376657 4.040548 47 H 5.373046 6.965509 8.863771 7.540638 5.153418 48 H 6.703483 8.112984 9.925168 8.087676 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985227 4.530362 0.000000 45 H 4.567432 7.199675 6.085397 1.772528 0.000000 46 H 3.495128 6.394544 6.057689 4.767559 4.406539 47 H 4.897052 6.874104 5.985672 4.912786 4.822189 48 H 3.556631 5.132397 4.544121 4.416971 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583913930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000022 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3640 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000048 -0.000000096 -0.000000128 2 9 0.000000264 0.000000538 0.000000337 3 9 0.000000265 0.000000877 0.000000189 4 8 0.000000102 0.000000107 -0.000000053 5 7 0.000000105 0.000000001 0.000000615 6 7 0.000000028 -0.000000031 0.000000475 7 7 0.000000360 0.000000116 0.000000833 8 7 -0.000000098 -0.000000135 -0.000000317 9 7 -0.000000462 -0.000001272 -0.000000680 10 6 0.000000107 -0.000000225 0.000000665 11 6 0.000000107 0.000000030 0.000000688 12 6 0.000000177 0.000000063 0.000000250 13 6 0.000000058 0.000000325 0.000000055 14 6 0.000000030 0.000000137 -0.000000135 15 6 0.000000018 0.000000481 -0.000000290 16 6 0.000000004 0.000000027 -0.000000103 17 6 -0.000000182 -0.000000337 -0.000000374 18 6 -0.000000128 -0.000000339 -0.000000235 19 6 -0.000000225 -0.000001203 -0.000000463 20 6 -0.000000200 -0.000000554 -0.000000425 21 6 -0.000000270 -0.000000783 -0.000000412 22 6 -0.000000370 -0.000000973 -0.000000470 23 6 -0.000000343 -0.000000936 -0.000000503 24 6 -0.000000256 -0.000000680 -0.000000551 25 6 -0.000000250 -0.000000490 -0.000000447 26 6 0.000000130 0.000000494 0.000000157 27 6 0.000000161 0.000000580 0.000000181 28 6 0.000000174 0.000000819 0.000000281 29 6 0.000000341 0.000000947 0.000000307 30 6 0.000000235 0.000000879 0.000000416 31 6 0.000000124 0.000000639 0.000000333 32 1 0.000000117 -0.000000253 0.000000720 33 1 0.000000219 0.000000364 0.000000703 34 1 -0.000000038 -0.000000053 0.000000076 35 1 0.000000068 0.000000376 -0.000000022 36 1 -0.000000207 -0.000000508 -0.000000369 37 1 -0.000000259 -0.000000859 -0.000000350 38 1 -0.000000360 -0.000001180 -0.000000471 39 1 -0.000000241 -0.000000668 -0.000000532 40 1 -0.000000146 -0.000000335 -0.000000404 41 1 0.000000091 0.000000485 0.000000078 42 1 0.000000328 0.000001138 0.000000398 43 1 0.000000300 0.000000986 0.000000439 44 1 0.000000096 0.000000187 0.000000402 45 1 0.000000038 -0.000000094 0.000000237 46 1 -0.000000015 0.000000367 -0.000000389 47 1 -0.000000017 0.000000427 -0.000000452 48 1 0.000000066 0.000000615 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000040 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= -4.55D-13 DEPred=-1.14D-11 R= 3.97D-02 Trust test= 3.97D-02 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00220 0.00251 0.00307 0.00388 0.00501 Eigenvalues --- 0.00810 0.00945 0.01318 0.01436 0.01623 Eigenvalues --- 0.01794 0.01889 0.02040 0.02061 0.02067 Eigenvalues --- 0.02129 0.02139 0.02168 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02211 0.02220 0.02229 Eigenvalues --- 0.02236 0.02255 0.02261 0.02293 0.02404 Eigenvalues --- 0.02435 0.02488 0.03091 0.04507 0.04669 Eigenvalues --- 0.04870 0.05174 0.05467 0.05552 0.05584 Eigenvalues --- 0.05641 0.05935 0.06179 0.06632 0.07103 Eigenvalues --- 0.07317 0.08434 0.08735 0.09740 0.12630 Eigenvalues --- 0.15100 0.15357 0.15797 0.15902 0.15936 Eigenvalues --- 0.15996 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16022 0.16066 0.16144 0.16950 0.18664 Eigenvalues --- 0.19143 0.19441 0.20638 0.21782 0.22029 Eigenvalues --- 0.22335 0.22639 0.22926 0.23349 0.23712 Eigenvalues --- 0.24097 0.24392 0.24720 0.24871 0.24962 Eigenvalues --- 0.25073 0.25148 0.25531 0.25833 0.26923 Eigenvalues --- 0.27581 0.28384 0.29304 0.29549 0.30864 Eigenvalues --- 0.32379 0.33679 0.34372 0.34446 0.34544 Eigenvalues --- 0.34600 0.34680 0.34795 0.34964 0.35328 Eigenvalues --- 0.35414 0.35452 0.35476 0.35496 0.35498 Eigenvalues --- 0.35697 0.35898 0.35964 0.36452 0.36963 Eigenvalues --- 0.39132 0.40261 0.40880 0.41743 0.42312 Eigenvalues --- 0.43040 0.43922 0.45379 0.45542 0.46562 Eigenvalues --- 0.46733 0.46833 0.46934 0.47539 0.47592 Eigenvalues --- 0.47980 0.48147 0.49951 0.51347 0.51995 Eigenvalues --- 0.52475 0.53785 0.54310 0.56184 0.59094 Eigenvalues --- 0.62756 0.67640 1.25886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.64591038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19547347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11217 0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03941 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56873 -0.00000 0.00000 -0.00001 -0.00001 -1.56875 D15 2.56798 -0.00000 0.00000 -0.00002 -0.00002 2.56797 D16 0.52850 -0.00000 0.00000 -0.00002 -0.00002 0.52849 D17 1.53702 -0.00000 0.00000 -0.00002 -0.00002 1.53701 D18 -0.60944 -0.00000 0.00000 -0.00002 -0.00002 -0.60946 D19 -2.64892 -0.00000 0.00000 -0.00002 -0.00002 -2.64894 D20 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91561 0.00000 0.00000 -0.00001 -0.00001 0.91560 D31 3.03151 -0.00000 0.00000 -0.00001 -0.00001 3.03150 D32 -1.13778 -0.00000 0.00000 -0.00001 -0.00001 -1.13779 D33 3.04617 0.00000 0.00000 -0.00001 -0.00001 3.04616 D34 -1.12111 -0.00000 0.00000 -0.00001 -0.00001 -1.12112 D35 0.99278 -0.00000 0.00000 -0.00001 -0.00001 0.99277 D36 -1.14973 0.00000 0.00000 -0.00001 -0.00001 -1.14974 D37 0.96617 -0.00000 0.00000 -0.00001 -0.00001 0.96616 D38 3.08006 -0.00000 0.00000 -0.00001 -0.00001 3.08005 D39 -1.05278 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D40 1.07699 -0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D42 3.11901 -0.00000 0.00000 -0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00000 -0.00000 -1.03440 D44 1.02945 -0.00000 0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D47 -1.07753 0.00000 0.00000 -0.00000 -0.00000 -1.07753 D48 -0.01373 -0.00000 0.00000 0.00000 0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D50 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 0.00000 0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 0.00000 0.00000 -2.11172 D53 1.04455 0.00000 0.00000 0.00000 0.00000 1.04455 D54 1.00634 0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96193 -0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 -0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 -0.00000 -0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36088 0.00000 0.00000 0.00001 0.00001 2.36089 D64 -0.80861 0.00000 0.00000 0.00000 0.00000 -0.80861 D65 -1.77173 0.00000 0.00000 0.00001 0.00001 -1.77172 D66 1.34196 -0.00000 0.00000 0.00000 0.00000 1.34196 D67 0.30059 0.00000 0.00000 0.00001 0.00001 0.30059 D68 -2.86891 -0.00000 0.00000 0.00000 0.00000 -2.86891 D69 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01284 D70 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D71 3.10298 -0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86890 0.00000 0.00000 0.00003 0.00003 2.86893 D74 -0.27441 0.00000 0.00000 0.00003 0.00003 -0.27439 D75 -0.28917 0.00000 0.00000 0.00003 0.00003 -0.28914 D76 2.85070 0.00000 0.00000 0.00003 0.00003 2.85073 D77 3.12913 -0.00000 0.00000 0.00000 0.00000 3.12914 D78 -0.03177 0.00000 0.00000 0.00000 0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11152 0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D82 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D83 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11619 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000022 0.000004 NO Predicted change in Energy=-1.017325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977253 6.694373 2 9 0 -2.005375 10.811608 2.790466 3 9 0 2.380425 9.362860 -0.051223 4 8 0 1.084753 8.431532 4.468649 5 7 0 1.112910 11.206999 5.095353 6 7 0 2.111523 10.935102 5.962654 7 7 0 2.702800 12.624621 4.577916 8 7 0 -0.487056 7.380680 6.491408 9 7 0 3.763375 4.203123 11.978395 10 6 0 3.037981 11.809901 5.611609 11 6 0 1.483567 12.211750 4.279361 12 6 0 -0.111177 10.438715 5.109423 13 6 0 -0.054419 9.196622 4.176824 14 6 0 -1.350909 8.340590 4.375886 15 6 0 -1.363109 7.114367 3.453562 16 6 0 -1.472199 7.893357 5.806946 17 6 0 -2.182725 7.278569 8.051758 18 6 0 -0.862546 7.032627 7.771373 19 6 0 2.980399 4.686039 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109192 6.369105 10.064293 22 6 0 0.820805 5.793638 10.914435 23 6 0 2.016787 5.278596 10.393128 24 6 0 2.266427 5.349701 9.015736 25 6 0 1.326849 5.924543 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182086 9.293444 1.967004 28 6 0 1.293240 9.720934 0.652484 29 6 0 0.324966 10.502236 0.040648 30 6 0 -0.793887 10.863895 0.784489 31 6 0 -0.902680 10.436144 2.097902 32 1 0 3.987970 11.865131 6.126155 33 1 0 0.841892 12.607220 3.504377 34 1 0 0.914042 7.995905 5.326339 35 1 0 -2.211646 8.972416 4.139677 36 1 0 -2.732900 7.070636 8.958192 37 1 0 -1.018919 6.784533 10.485367 38 1 0 0.632217 5.747655 11.981602 39 1 0 3.191824 4.952223 8.612750 40 1 0 1.515719 5.973349 7.107560 41 1 0 1.958472 8.684676 2.413067 42 1 0 0.446199 10.817709 -0.989490 43 1 0 -1.583710 11.472971 0.358732 44 1 0 -0.939514 11.090528 4.826714 45 1 0 -0.259673 10.114536 6.140910 46 1 0 -0.479552 6.497710 3.633358 47 1 0 -2.255038 6.509370 3.635960 48 1 0 -1.366247 7.421431 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441765 3.897761 5.612013 2.845482 0.000000 6 N 5.920267 5.198737 6.221813 3.090982 1.350321 7 N 7.628558 5.352467 5.672031 4.495777 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376023 9 N 9.350310 12.703094 13.162338 9.025007 10.171308 10 C 7.203505 5.864373 6.203873 4.066304 2.082285 11 C 6.599084 4.043503 5.260654 3.805907 1.346386 12 C 4.088020 3.017382 5.830764 2.422730 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879386 2.439124 3.847640 15 C 3.716403 3.810748 5.599401 2.959283 5.057251 16 C 1.738193 4.230794 7.163818 2.935758 4.262555 17 C 1.715142 6.339954 9.530210 4.984416 5.918961 18 C 2.543650 6.355800 8.782930 4.081287 5.337498 19 C 8.190297 11.585780 12.261006 7.989885 9.170512 20 C 3.983503 7.641127 9.482816 4.759614 6.048885 21 C 4.700519 8.731547 10.839023 6.081969 7.041954 22 C 6.074956 9.958223 11.636899 6.969671 7.953082 23 C 6.765800 10.227047 11.220424 6.775630 8.001836 24 C 6.297190 9.318514 9.916056 5.618722 7.141984 25 C 4.981782 7.998137 8.977043 4.480365 6.117886 26 C 5.265521 2.375785 3.626384 2.357952 3.023890 27 C 6.424481 3.625302 2.348207 2.647752 3.667839 28 C 7.594247 4.079387 1.343648 4.033502 4.688283 29 C 7.840135 3.617693 2.351920 4.946946 5.164067 30 C 6.926087 2.344010 3.609401 4.797782 4.726219 31 C 5.605755 1.355196 4.068102 3.686298 3.693444 32 H 7.985882 6.939518 6.856060 4.792243 3.124366 33 H 6.789752 3.441049 5.053241 4.292455 2.136650 34 H 4.112712 4.783496 5.739078 0.977009 3.225527 35 H 2.843150 2.290316 6.229222 3.356639 4.118173 36 H 2.449579 7.250173 10.609898 6.048348 6.842607 37 H 4.424841 8.740819 11.367631 6.583232 7.290757 38 H 6.772131 10.820236 12.685220 7.990773 8.800905 39 H 7.122529 9.759215 9.755845 5.806800 7.471024 40 H 4.925249 7.378628 7.967727 3.632114 5.621594 41 H 6.562392 4.514240 2.590502 2.247862 3.777797 42 H 8.873687 4.505365 2.595797 5.991066 6.133626 43 H 7.366598 2.555099 4.509434 5.767361 5.456929 44 H 4.157031 2.315203 6.148260 3.360971 2.073204 45 H 3.491418 3.841726 6.773303 2.726984 2.042216 46 H 4.211113 4.652776 5.474001 2.623820 5.181773 47 H 3.465805 4.391634 6.574591 3.942370 5.961596 48 H 4.611163 3.471377 4.882537 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429273 0.000000 9 N 9.178088 11.261152 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946116 0.000000 11 C 2.204004 1.321411 5.667076 11.340668 2.086282 12 C 2.432035 3.602659 3.376796 10.053733 3.471245 13 C 3.301940 4.417501 2.973570 10.018737 4.295436 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939646 3.172837 10.364794 6.787842 16 C 4.703139 6.428529 1.304543 8.894709 5.976554 17 C 6.014578 8.032198 2.306601 7.760989 7.330966 18 C 5.229327 7.360724 1.378566 6.863256 6.534603 19 C 8.242612 10.384628 6.487646 1.162970 9.095874 20 C 5.618645 7.859332 2.462813 5.393771 6.839199 21 C 6.527124 8.782887 3.732502 4.832395 7.702815 22 C 7.254016 9.505562 4.877743 3.510052 8.320532 23 C 7.185690 9.394221 5.090325 2.592351 8.158659 24 C 6.367261 8.532826 4.251914 3.511815 7.342858 25 C 5.532786 7.727647 2.870871 4.834555 6.643159 26 C 4.040229 4.387077 4.430798 11.355585 4.673328 27 C 4.418609 4.497352 5.187960 11.523991 4.802087 28 C 5.508330 5.082055 6.537528 12.838382 5.656927 29 C 6.200750 5.544855 7.212197 13.928793 6.332933 30 C 5.938002 5.451336 6.692971 13.799930 6.235321 31 C 4.926528 4.892789 5.367634 12.579616 5.455470 32 H 2.100652 2.150704 6.345831 9.643937 1.081798 33 H 3.232811 2.148434 6.164834 12.287102 3.146260 34 H 3.236933 5.018446 1.923269 8.170296 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883006 8.920785 3.350368 7.716596 8.183112 37 H 6.890705 9.102516 4.073080 5.635881 8.091123 38 H 8.082431 10.314773 5.836247 3.491381 9.116762 39 H 6.632112 8.682438 4.891999 3.495051 7.487207 40 H 5.126869 7.214408 2.524150 5.648954 6.214538 41 H 4.205641 4.556728 4.930911 10.716225 4.600331 42 H 7.149782 6.273212 8.285407 14.930587 7.160746 43 H 6.734091 6.123886 7.453804 14.712531 7.004731 44 H 3.259346 3.960024 4.091319 10.986357 4.117526 45 H 2.515486 4.185657 2.765596 9.230706 3.745523 46 H 5.641785 6.968400 2.991344 9.638838 6.671273 47 H 6.638333 7.928666 3.469657 10.542119 7.746927 48 H 6.090852 6.953589 4.180227 11.327957 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969472 2.523073 1.504214 2.481358 17 C 7.211723 4.789068 4.819100 3.915589 4.673556 18 C 6.672459 4.387707 4.272789 3.671321 4.347497 19 C 10.377976 8.975829 8.934456 8.921989 9.263418 20 C 7.387289 5.369415 5.286384 4.934339 5.478748 21 C 8.374892 6.411901 6.531473 6.147080 6.769747 22 C 9.255033 7.492897 7.598797 7.345470 7.885330 23 C 9.259109 7.685871 7.634348 7.544825 7.934187 24 C 8.374594 6.841808 6.603044 6.599904 6.872070 25 C 7.397445 5.642487 5.347176 5.237727 5.561892 26 C 3.316196 2.517892 1.524981 2.537841 2.998738 27 C 3.735558 3.585940 2.534092 3.623079 3.665549 28 C 4.403933 4.727780 3.809470 4.770807 4.657942 29 C 4.715027 5.087900 4.353908 5.125969 5.096591 30 C 4.383793 4.399082 3.851565 4.424418 4.637557 31 C 3.688592 3.113798 2.564737 3.127533 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589949 4.875657 5.919125 34 H 4.381081 2.658091 1.923804 2.480357 3.077307 35 H 4.916035 2.739053 2.169165 1.093557 2.154789 36 H 8.130259 5.747209 5.878398 4.951789 5.672670 37 H 8.615778 6.563369 6.822473 6.313263 7.047945 38 H 10.091276 8.353773 8.560456 8.276655 8.864349 39 H 8.625378 7.299638 6.944816 7.075908 7.213841 40 H 6.849627 5.155467 4.630771 4.613397 4.789705 41 H 4.018563 3.824975 2.724823 3.863038 3.818560 42 H 5.547997 6.136044 5.437770 6.176809 6.060450 43 H 5.032426 5.080068 4.700884 5.099365 5.350146 44 H 2.725446 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730016 4.176173 46 H 6.076299 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556105 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868541 8.753722 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616178 11.498362 7.771878 32 H 6.759462 7.926031 7.041828 8.887165 7.135281 33 H 5.733876 7.630301 7.224157 11.294906 8.086360 34 H 2.436318 4.187176 3.172123 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607433 2.940127 37 H 4.829345 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034054 2.686794 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768500 6.907815 42 H 7.643535 10.058872 9.632880 13.936942 10.622503 43 H 6.519900 8.782623 8.670869 13.633833 9.877282 44 H 3.386223 5.145630 5.014329 9.892373 6.135870 45 H 2.552525 3.923286 3.538365 8.138937 4.486233 46 H 2.767248 4.799249 4.189987 8.574626 5.085813 47 H 2.690992 4.482874 4.394823 9.432147 5.580342 48 H 3.436270 5.707382 5.404079 10.242598 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040299 9.082602 9.038867 7.930655 6.719312 27 C 8.705472 9.614348 9.370982 8.149449 7.063850 28 C 10.088792 10.997931 10.730240 9.486767 8.425425 29 C 10.851024 11.859848 11.718469 10.529486 9.386768 30 C 10.333766 11.442489 11.463918 10.369440 9.137859 31 C 8.979633 10.112097 10.194820 9.152680 7.889551 32 H 7.905819 8.355931 8.091667 7.332408 6.823933 33 H 9.102260 10.066494 10.126401 9.223662 8.166962 34 H 5.112895 6.007120 5.854244 4.737403 3.545484 35 H 6.804309 8.074512 8.404142 7.546731 6.171443 36 H 2.932482 4.252815 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051279 8.676760 7.403521 6.419214 42 H 11.928313 12.926138 12.755882 11.546293 10.425413 43 H 11.064427 12.225358 12.329759 11.281032 10.016772 44 H 7.100246 8.259304 8.573402 7.796348 6.559612 45 H 5.426217 6.528716 6.830076 6.111419 4.920038 46 H 6.442874 7.429719 7.308382 6.150473 4.920322 47 H 6.778480 7.934058 8.088424 7.122531 5.810875 48 H 7.832886 8.935622 8.935809 7.822514 6.540397 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645136 5.637827 6.466856 7.232459 7.238924 33 H 3.156612 3.668836 4.082604 4.086023 3.621152 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302354 8.315329 9.603055 10.032398 9.217267 37 H 8.342484 9.148855 10.519226 11.167788 10.526104 38 H 10.060723 10.638005 12.023844 12.856392 12.392943 39 H 8.154353 8.188479 9.471593 10.606718 10.588458 40 H 5.900459 6.128593 7.467389 8.477615 8.320634 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.927999 4.985121 4.051192 45 H 3.462574 4.491586 5.717454 6.140465 5.434903 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008386 4.727611 5.639641 5.960342 5.406269 48 H 2.666759 3.192205 3.928294 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495173 0.000000 33 H 3.120140 4.161997 0.000000 34 H 4.435994 5.005961 4.958727 0.000000 35 H 2.832797 7.123843 4.789519 3.483054 0.000000 36 H 7.857476 8.727984 8.554355 5.229404 5.206396 37 H 9.148624 8.359673 9.279036 5.640862 6.817419 38 H 11.046509 9.108834 10.906921 7.030404 8.943290 39 H 9.448894 7.389540 9.498244 5.025216 8.085037 40 H 7.131750 6.464385 7.579262 2.761430 5.629919 41 H 3.369445 5.293504 4.221855 3.170551 4.522595 42 H 3.390731 8.017084 4.853221 6.933336 6.064454 43 H 2.136241 8.028734 4.130998 6.557885 4.576311 44 H 2.806420 5.154478 2.687440 3.641700 2.564515 45 H 4.106434 4.594265 3.791863 2.555333 3.019863 46 H 4.248284 7.414985 6.252116 2.655726 3.062789 47 H 4.428775 8.594207 6.840472 3.887189 2.514401 48 H 3.065554 7.890624 5.742574 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313406 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301536 4.959275 4.305051 0.000000 40 H 4.762315 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811210 10.096629 7.340874 5.439264 42 H 11.095207 12.250935 13.928003 11.582116 9.495995 43 H 9.728921 11.173592 13.144606 11.552259 9.241156 44 H 6.036959 7.111135 9.066920 8.311486 6.116857 45 H 4.829002 5.526271 7.347027 6.683734 4.608237 46 H 5.810308 6.879187 8.455282 6.376667 4.040562 47 H 5.373037 6.965492 8.863757 7.540653 5.153439 48 H 6.703479 8.112980 9.925164 8.087681 5.702440 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985220 4.530355 0.000000 45 H 4.567437 7.199674 6.085392 1.772528 0.000000 46 H 3.495124 6.394539 6.057685 4.767561 4.406540 47 H 4.897049 6.874101 5.985669 4.912791 4.822186 48 H 3.556630 5.132392 4.544117 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586343526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000022 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 486. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 486. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1333 709. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000034 -0.000000076 -0.000000166 2 9 0.000000121 0.000000601 0.000000302 3 9 0.000000199 0.000000907 0.000000247 4 8 0.000000064 0.000000176 -0.000000187 5 7 -0.000000003 0.000000089 0.000000288 6 7 0.000000231 -0.000000245 0.000000832 7 7 -0.000000108 -0.000000003 0.000000898 8 7 -0.000000037 -0.000000093 -0.000000240 9 7 -0.000000435 -0.000001262 -0.000000656 10 6 0.000000212 -0.000000123 0.000000409 11 6 0.000000452 0.000000361 0.000000682 12 6 0.000000080 -0.000000007 0.000000302 13 6 0.000000106 0.000000253 0.000000182 14 6 0.000000053 0.000000193 -0.000000067 15 6 -0.000000021 0.000000410 -0.000000282 16 6 -0.000000155 -0.000000032 -0.000000286 17 6 -0.000000141 -0.000000328 -0.000000399 18 6 -0.000000200 -0.000000442 -0.000000108 19 6 -0.000000233 -0.000001260 -0.000000468 20 6 -0.000000191 -0.000000533 -0.000000385 21 6 -0.000000279 -0.000000772 -0.000000482 22 6 -0.000000350 -0.000000939 -0.000000448 23 6 -0.000000385 -0.000000886 -0.000000534 24 6 -0.000000300 -0.000000694 -0.000000628 25 6 -0.000000208 -0.000000533 -0.000000389 26 6 0.000000197 0.000000492 0.000000241 27 6 0.000000232 0.000000548 0.000000116 28 6 0.000000183 0.000000843 0.000000169 29 6 0.000000284 0.000000954 0.000000412 30 6 0.000000312 0.000000851 0.000000359 31 6 0.000000152 0.000000716 0.000000133 32 1 0.000000083 -0.000000293 0.000000726 33 1 0.000000251 0.000000283 0.000000803 34 1 -0.000000060 -0.000000037 0.000000044 35 1 0.000000085 0.000000362 0.000000000 36 1 -0.000000158 -0.000000497 -0.000000364 37 1 -0.000000237 -0.000000807 -0.000000346 38 1 -0.000000332 -0.000001154 -0.000000445 39 1 -0.000000245 -0.000000708 -0.000000515 40 1 -0.000000169 -0.000000367 -0.000000415 41 1 0.000000127 0.000000457 0.000000124 42 1 0.000000330 0.000001122 0.000000441 43 1 0.000000314 0.000000970 0.000000466 44 1 0.000000142 0.000000161 0.000000402 45 1 0.000000018 -0.000000063 0.000000342 46 1 -0.000000000 0.000000361 -0.000000386 47 1 -0.000000011 0.000000427 -0.000000456 48 1 0.000000064 0.000000619 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000055 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= 3.77D-11 DEPred=-1.02D-11 R=-3.71D+00 Trust test=-3.71D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00227 0.00276 0.00302 0.00402 0.00427 Eigenvalues --- 0.00811 0.00950 0.01333 0.01423 0.01624 Eigenvalues --- 0.01794 0.01890 0.02040 0.02059 0.02067 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02184 Eigenvalues --- 0.02190 0.02202 0.02211 0.02221 0.02229 Eigenvalues --- 0.02236 0.02255 0.02261 0.02294 0.02402 Eigenvalues --- 0.02440 0.02488 0.03098 0.04512 0.04666 Eigenvalues --- 0.04821 0.05177 0.05462 0.05552 0.05586 Eigenvalues --- 0.05670 0.05949 0.06177 0.06647 0.07153 Eigenvalues --- 0.07345 0.08432 0.08708 0.09754 0.12591 Eigenvalues --- 0.15077 0.15343 0.15822 0.15877 0.15937 Eigenvalues --- 0.15996 0.16001 0.16003 0.16009 0.16014 Eigenvalues --- 0.16022 0.16071 0.16144 0.16930 0.18719 Eigenvalues --- 0.19116 0.19326 0.20592 0.21743 0.22032 Eigenvalues --- 0.22371 0.22630 0.22922 0.23340 0.23710 Eigenvalues --- 0.24087 0.24427 0.24711 0.24852 0.24961 Eigenvalues --- 0.25064 0.25151 0.25533 0.25829 0.26922 Eigenvalues --- 0.27535 0.28514 0.29294 0.29516 0.30864 Eigenvalues --- 0.32398 0.33673 0.34368 0.34445 0.34543 Eigenvalues --- 0.34595 0.34690 0.34795 0.34920 0.35329 Eigenvalues --- 0.35414 0.35452 0.35478 0.35495 0.35498 Eigenvalues --- 0.35704 0.35897 0.35964 0.36445 0.36893 Eigenvalues --- 0.39131 0.40245 0.40952 0.41773 0.42304 Eigenvalues --- 0.43005 0.44052 0.45316 0.45418 0.46555 Eigenvalues --- 0.46738 0.46843 0.46925 0.47531 0.47600 Eigenvalues --- 0.47992 0.48161 0.49844 0.51338 0.51955 Eigenvalues --- 0.52448 0.53800 0.54321 0.56199 0.59053 Eigenvalues --- 0.62585 0.67538 1.25893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.31697508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26839311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00001 0.00001 3.11694 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 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-0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.480515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.977258 6.694373 2 9 0 -2.005374 10.811603 2.790465 3 9 0 2.380438 9.362873 -0.051215 4 8 0 1.084758 8.431530 4.468649 5 7 0 1.112902 11.207004 5.095351 6 7 0 2.111530 10.935105 5.962634 7 7 0 2.702767 12.624655 4.577916 8 7 0 -0.487055 7.380670 6.491405 9 7 0 3.763365 4.203106 11.978396 10 6 0 3.037973 11.809921 5.611590 11 6 0 1.483535 12.211774 4.279371 12 6 0 -0.111178 10.438708 5.109427 13 6 0 -0.054416 9.196618 4.176825 14 6 0 -1.350905 8.340583 4.375883 15 6 0 -1.363099 7.114359 3.453560 16 6 0 -1.472196 7.893351 5.806943 17 6 0 -2.182720 7.278575 8.051759 18 6 0 -0.862544 7.032626 7.771372 19 6 0 2.980391 4.686024 11.266890 20 6 0 0.125103 6.437943 8.682745 21 6 0 -0.109173 6.369142 10.064297 22 6 0 0.820821 5.793671 10.914440 23 6 0 2.016781 5.278586 10.393129 24 6 0 2.266404 5.349651 9.015731 25 6 0 1.326829 5.924497 8.174053 26 6 0 0.065214 9.648515 2.725258 27 6 0 1.182093 9.293449 1.967008 28 6 0 1.293250 9.720942 0.652489 29 6 0 0.324975 10.502242 0.040653 30 6 0 -0.793881 10.863896 0.784491 31 6 0 -0.902676 10.436142 2.097903 32 1 0 3.987968 11.865155 6.126124 33 1 0 0.841844 12.607248 3.504402 34 1 0 0.914046 7.995899 5.326337 35 1 0 -2.211643 8.972406 4.139672 36 1 0 -2.732894 7.070648 8.958196 37 1 0 -1.018884 6.784606 10.485374 38 1 0 0.632248 5.747721 11.981612 39 1 0 3.191785 4.952138 8.612742 40 1 0 1.515685 5.973273 7.107551 41 1 0 1.958481 8.684682 2.413071 42 1 0 0.446210 10.817718 -0.989485 43 1 0 -1.583705 11.472970 0.358734 44 1 0 -0.939521 11.090515 4.826724 45 1 0 -0.259665 10.114526 6.140914 46 1 0 -0.479542 6.497704 3.633359 47 1 0 -2.255027 6.509361 3.635955 48 1 0 -1.366234 7.421423 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918717 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246170 4.793262 0.000000 5 N 5.441756 3.897754 5.612006 2.845488 0.000000 6 N 5.920270 5.198731 6.221785 3.090978 1.350321 7 N 7.628547 5.352451 5.672035 4.495797 2.192064 8 N 2.556261 5.270061 7.413334 2.768834 4.376032 9 N 9.350309 12.703097 13.162342 9.025011 10.171325 10 C 7.203505 5.864361 6.203850 4.066312 2.082285 11 C 6.599067 4.043489 5.260670 3.805929 1.346386 12 C 4.088007 3.017385 5.830763 2.422731 1.445284 13 C 4.036462 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716410 3.810751 5.599405 2.959281 5.057252 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339949 9.530210 4.984415 5.918955 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190296 11.585782 12.261010 7.989889 9.170528 20 C 3.983503 7.641126 9.482817 4.759615 6.048891 21 C 4.700520 8.731533 10.839013 6.081957 7.041932 22 C 6.074957 9.958212 11.636890 6.969662 7.953067 23 C 6.765799 10.227048 11.220427 6.775632 8.001849 24 C 6.297188 9.318526 9.916071 5.618738 7.142025 25 C 4.981780 7.998150 8.977058 4.480383 6.117928 26 C 5.265517 2.375786 3.626384 2.357951 3.023885 27 C 6.424479 3.625302 2.348207 2.647751 3.667834 28 C 7.594246 4.079387 1.343648 4.033500 4.688276 29 C 7.840133 3.617692 2.351920 4.946945 5.164058 30 C 6.926084 2.344010 3.609401 4.797782 4.726210 31 C 5.605751 1.355196 4.068102 3.686298 3.693436 32 H 7.985887 6.939505 6.856026 4.792247 3.124365 33 H 6.789727 3.441032 5.053282 4.292482 2.136650 34 H 4.112711 4.783497 5.739076 0.977009 3.225537 35 H 2.843149 2.290316 6.229222 3.356639 4.118172 36 H 2.449580 7.250168 10.609899 6.048347 6.842599 37 H 4.424843 8.740794 11.367610 6.583209 7.290710 38 H 6.772133 10.820218 12.685205 7.990758 8.800874 39 H 7.122527 9.759236 9.755872 5.806827 7.471087 40 H 4.925245 7.378653 7.967755 3.632152 5.621665 41 H 6.562391 4.514240 2.590502 2.247861 3.777795 42 H 8.873685 4.505365 2.595797 5.991065 6.133616 43 H 7.366594 2.555098 4.509434 5.767361 5.456919 44 H 4.157007 2.315207 6.148265 3.360971 2.073203 45 H 3.491410 3.841735 6.773300 2.726980 2.042217 46 H 4.211119 4.652779 5.474008 2.623819 5.181776 47 H 3.465817 4.391636 6.574595 3.942369 5.961597 48 H 4.611170 3.471381 4.882540 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434664 6.429290 0.000000 9 N 9.178114 11.261193 7.633483 0.000000 10 C 1.321678 1.358174 5.728713 9.946158 0.000000 11 C 2.204004 1.321411 5.667087 11.340696 2.086282 12 C 2.432036 3.602659 3.376795 10.053734 3.471245 13 C 3.301935 4.417507 2.973571 10.018739 4.295436 14 C 4.608446 5.901385 2.478528 10.053491 5.729356 15 C 5.741654 6.939654 3.172834 10.364790 6.787844 16 C 4.703148 6.428535 1.304543 8.894709 5.976564 17 C 6.014586 8.032194 2.306602 7.760988 7.330973 18 C 5.229340 7.360734 1.378566 6.863255 6.534619 19 C 8.242637 10.384666 6.487647 1.162970 9.095913 20 C 5.618663 7.859350 2.462813 5.393770 6.839222 21 C 6.527112 8.782872 3.732499 4.832395 7.702806 22 C 7.254010 9.505556 4.877740 3.510052 8.320532 23 C 7.185714 9.394254 5.090325 2.592351 8.158694 24 C 6.367314 8.532895 4.251917 3.511815 7.342928 25 C 5.532841 7.727711 2.870875 4.834555 6.643226 26 C 4.040214 4.387077 4.430799 11.355588 4.673317 27 C 4.418587 4.497357 5.187961 11.523995 4.802072 28 C 5.508304 5.082054 6.537529 12.838386 5.656905 29 C 6.200726 5.544844 7.212198 13.928797 6.332908 30 C 5.937983 5.451320 6.692972 13.799933 6.235299 31 C 4.926514 4.892777 5.367634 12.579619 5.455453 32 H 2.100652 2.150704 6.345853 9.643989 1.081798 33 H 3.232811 2.148434 6.164841 12.287126 3.146260 34 H 3.236939 5.018469 1.923271 8.170299 4.374837 35 H 5.085784 6.138599 3.322420 10.949545 6.146259 36 H 6.883013 8.920777 3.350368 7.716592 8.183116 37 H 6.890668 9.102467 4.073073 5.635882 8.091084 38 H 8.082409 10.314746 5.836244 3.491381 9.116741 39 H 6.632188 8.682538 4.892004 3.495051 7.487307 40 H 5.126953 7.214506 2.524157 5.648955 6.214638 41 H 4.205618 4.556742 4.930912 10.716229 4.600320 42 H 7.149757 6.273199 8.285408 14.930591 7.160718 43 H 6.734074 6.123864 7.453805 14.712533 7.004708 44 H 3.259349 3.960019 4.091312 10.986353 4.117526 45 H 2.515492 4.185656 2.765595 9.230702 3.745526 46 H 5.641782 6.968415 2.991340 9.638832 6.671279 47 H 6.638334 7.928672 3.469654 10.542115 7.746930 48 H 6.090845 6.953593 4.180224 11.327953 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386292 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969469 2.523072 1.504214 2.481359 17 C 7.211712 4.789055 4.819096 3.915589 4.673562 18 C 6.672461 4.387699 4.272787 3.671320 4.347498 19 C 10.378001 8.975830 8.934458 8.921989 9.263414 20 C 7.387298 5.369410 5.286382 4.934339 5.478747 21 C 8.374870 6.411874 6.531459 6.147075 6.769751 22 C 9.255019 7.492875 7.598786 7.345467 7.885332 23 C 9.259130 7.685869 7.634348 7.544825 7.934184 24 C 8.374647 6.841828 6.603058 6.599907 6.872061 25 C 7.397497 5.642508 5.347191 5.237731 5.561883 26 C 3.316203 2.517892 1.524981 2.537842 2.998741 27 C 3.735573 3.585939 2.534092 3.623080 3.665552 28 C 4.403944 4.727779 3.809470 4.770808 4.657946 29 C 4.715028 5.087901 4.353908 5.125970 5.096595 30 C 4.383786 4.399083 3.851565 4.424419 4.637560 31 C 3.688586 3.113799 2.564737 3.127534 3.617186 32 H 3.130946 4.457737 5.221276 6.632458 7.638493 33 H 1.081084 2.861279 3.589962 4.875659 5.919137 34 H 4.381102 2.658091 1.923804 2.480357 3.077304 35 H 4.916030 2.739054 2.169165 1.093557 2.154789 36 H 8.130243 5.747195 5.878393 4.951789 5.672677 37 H 8.615725 6.563322 6.822447 6.313254 7.047952 38 H 10.091243 8.353740 8.560438 8.276650 8.864354 39 H 8.625459 7.299674 6.944840 7.075914 7.213829 40 H 6.849710 5.155511 4.630802 4.613404 4.789689 41 H 4.018585 3.824974 2.724823 3.863039 3.818563 42 H 5.547997 6.136045 5.437770 6.176810 6.060454 43 H 5.032413 5.080070 4.700885 5.099366 5.350150 44 H 2.725439 1.091295 2.189206 2.816846 4.227861 45 H 3.301900 1.091380 2.177689 2.730020 4.176175 46 H 6.076315 4.224451 2.785718 2.169521 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880675 4.241902 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029353 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763698 2.486656 3.719371 1.402333 26 C 3.865361 6.248314 5.759069 10.299711 6.767793 27 C 4.873462 7.239191 6.556105 10.533282 7.373756 28 C 6.128309 8.532099 7.909045 11.868544 8.753723 29 C 6.579228 8.992129 8.556428 12.919289 9.552186 30 C 5.874460 8.221714 7.968680 12.739384 9.100331 31 C 4.532893 6.859820 6.616176 11.498364 7.771877 32 H 6.759474 7.926044 7.041849 8.887215 7.135311 33 H 5.733873 7.630281 7.224153 11.294927 8.086364 34 H 2.436319 4.187176 3.172123 7.107406 3.783535 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829340 2.742445 2.729791 4.583559 2.162949 38 H 6.867237 5.070632 4.648817 2.674286 3.408243 39 H 6.186757 5.883224 4.633996 2.675818 3.408380 40 H 3.782289 4.034048 2.686793 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768504 6.907816 42 H 7.643535 10.058871 9.632880 13.936946 10.622503 43 H 6.519899 8.782619 8.670867 13.633835 9.877282 44 H 3.386212 5.145608 5.014314 9.892368 6.135858 45 H 2.552525 3.923274 3.538356 8.138932 4.486225 46 H 2.767248 4.799254 4.189986 8.574620 5.085811 47 H 2.690993 4.482884 4.394826 9.432144 5.580342 48 H 3.436270 5.707387 5.404079 10.242593 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040286 9.082592 9.038869 7.930669 6.719327 27 C 8.705460 9.614338 9.370984 8.149464 7.063865 28 C 10.088781 10.997922 10.730242 9.486782 8.425440 29 C 10.851012 11.859838 11.718471 10.529500 9.386782 30 C 10.333753 11.442479 11.463919 10.369453 9.137872 31 C 8.979620 10.112087 10.194821 9.152693 7.889564 32 H 7.905816 8.355938 8.091712 7.332489 6.824008 33 H 9.102232 10.066476 10.126417 9.223710 8.167007 34 H 5.112884 6.007112 5.854246 4.737418 3.545502 35 H 6.804304 8.074508 8.404142 7.546735 6.171448 36 H 2.932487 4.252817 5.275409 5.287544 4.290675 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257008 9.051270 8.676763 7.403537 6.419230 42 H 11.928302 12.926129 12.755884 11.546307 10.425427 43 H 11.064415 12.225347 12.329760 11.281044 10.016785 44 H 7.100213 8.259276 8.573395 7.796361 6.559626 45 H 5.426185 6.528689 6.830070 6.111434 4.920057 46 H 6.442878 7.429721 7.308377 6.150461 4.920310 47 H 6.778491 7.934066 8.088421 7.122518 5.810861 48 H 7.832888 8.935623 8.935805 7.822506 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391376 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645120 5.637805 6.466826 7.232428 7.238898 33 H 3.156632 3.668871 4.082639 4.086045 3.621158 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302350 8.315328 9.603055 10.032397 9.217264 37 H 8.342460 9.148833 10.519204 11.167765 10.526080 38 H 10.060706 10.637989 12.023828 12.856376 12.392926 39 H 8.154378 8.188505 9.471618 10.606742 10.588481 40 H 5.900488 6.128624 7.467417 8.477641 8.320660 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988567 4.928005 4.985128 4.051199 45 H 3.462574 4.491584 5.717453 6.140466 5.434907 46 H 3.324006 3.654305 4.734727 5.439772 5.222882 47 H 4.008388 4.727614 5.639645 5.960345 5.406272 48 H 2.666762 3.192207 3.928297 4.235708 3.847581 31 32 33 34 35 31 C 0.000000 32 H 6.495154 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435994 5.005975 4.958749 0.000000 35 H 2.832796 7.123844 4.789512 3.483055 0.000000 36 H 7.857472 8.727996 8.554330 5.229403 5.206396 37 H 9.148600 8.359640 9.278977 5.640843 6.817410 38 H 11.046492 9.108819 10.906884 7.030391 8.943284 39 H 9.448917 7.389653 9.498319 5.025240 8.085044 40 H 7.131776 6.464491 7.579338 2.761469 5.629927 41 H 3.369445 5.293485 4.221896 3.170550 4.522595 42 H 3.390731 8.017048 4.853243 6.933335 6.064454 43 H 2.136240 8.028707 4.130993 6.557885 4.576310 44 H 2.806425 5.154479 2.687429 3.641699 2.564511 45 H 4.106438 4.594269 3.791857 2.555330 3.019871 46 H 4.248289 7.414988 6.252137 2.655721 3.062789 47 H 4.428777 8.594211 6.840479 3.887186 2.514400 48 H 3.065559 7.890618 5.742589 3.750279 2.475835 36 37 38 39 40 36 H 0.000000 37 H 2.313423 0.000000 38 H 4.713318 2.457661 0.000000 39 H 6.301527 4.959276 4.305051 0.000000 40 H 4.762304 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811189 10.096613 7.340902 5.439297 42 H 11.095205 12.250912 13.927987 11.582140 9.496021 43 H 9.728917 11.173567 13.144589 11.552281 9.241180 44 H 6.036934 7.111080 9.066881 8.311516 6.116892 45 H 4.828988 5.526220 7.346989 6.683763 4.608278 46 H 5.810314 6.879194 8.455287 6.376651 4.040541 47 H 5.373048 6.965512 8.863772 7.540631 5.153411 48 H 6.703485 8.112985 9.925167 8.087671 5.702428 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985228 4.530362 0.000000 45 H 4.567432 7.199675 6.085397 1.772528 0.000000 46 H 3.495130 6.394546 6.057691 4.767559 4.406538 47 H 4.897052 6.874104 5.985672 4.912786 4.822189 48 H 3.556630 5.132397 4.544122 4.416971 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297527 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2582811602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000022 0.000006 -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 4.00D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3253 381. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3294 3012. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000068 -0.000000102 -0.000000077 2 9 0.000000260 0.000000547 0.000000315 3 9 0.000000273 0.000000877 0.000000178 4 8 0.000000105 0.000000119 -0.000000129 5 7 0.000000141 0.000000007 0.000000661 6 7 -0.000000007 -0.000000000 0.000000468 7 7 0.000000392 0.000000193 0.000000806 8 7 -0.000000097 -0.000000101 -0.000000346 9 7 -0.000000467 -0.000001267 -0.000000684 10 6 0.000000075 -0.000000324 0.000000678 11 6 0.000000033 -0.000000040 0.000000692 12 6 0.000000250 0.000000094 0.000000241 13 6 0.000000064 0.000000380 0.000000051 14 6 0.000000023 0.000000070 -0.000000147 15 6 0.000000007 0.000000494 -0.000000276 16 6 0.000000026 -0.000000016 -0.000000078 17 6 -0.000000195 -0.000000319 -0.000000415 18 6 -0.000000122 -0.000000352 -0.000000221 19 6 -0.000000286 -0.000001166 -0.000000526 20 6 -0.000000193 -0.000000547 -0.000000441 21 6 -0.000000252 -0.000000792 -0.000000423 22 6 -0.000000306 -0.000001005 -0.000000487 23 6 -0.000000358 -0.000000928 -0.000000490 24 6 -0.000000268 -0.000000678 -0.000000502 25 6 -0.000000246 -0.000000493 -0.000000429 26 6 0.000000179 0.000000481 0.000000143 27 6 0.000000139 0.000000577 0.000000210 28 6 0.000000157 0.000000820 0.000000286 29 6 0.000000367 0.000000942 0.000000301 30 6 0.000000212 0.000000884 0.000000447 31 6 0.000000120 0.000000631 0.000000316 32 1 0.000000135 -0.000000247 0.000000725 33 1 0.000000218 0.000000380 0.000000697 34 1 -0.000000045 -0.000000080 0.000000132 35 1 0.000000080 0.000000382 -0.000000012 36 1 -0.000000219 -0.000000513 -0.000000358 37 1 -0.000000265 -0.000000863 -0.000000341 38 1 -0.000000362 -0.000001182 -0.000000485 39 1 -0.000000248 -0.000000659 -0.000000525 40 1 -0.000000137 -0.000000337 -0.000000400 41 1 0.000000080 0.000000488 0.000000082 42 1 0.000000330 0.000001139 0.000000392 43 1 0.000000296 0.000000991 0.000000432 44 1 0.000000102 0.000000175 0.000000419 45 1 0.000000036 -0.000000069 0.000000224 46 1 -0.000000012 0.000000374 -0.000000389 47 1 -0.000000013 0.000000423 -0.000000458 48 1 0.000000064 0.000000615 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000447 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 0.000000046 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= -4.00D-11 DEPred=-1.48D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00219 0.00251 0.00307 0.00387 0.00496 Eigenvalues --- 0.00810 0.00945 0.01324 0.01443 0.01623 Eigenvalues --- 0.01794 0.01890 0.02039 0.02061 0.02067 Eigenvalues --- 0.02129 0.02139 0.02166 0.02175 0.02184 Eigenvalues --- 0.02191 0.02202 0.02211 0.02223 0.02230 Eigenvalues --- 0.02236 0.02255 0.02261 0.02292 0.02404 Eigenvalues --- 0.02437 0.02488 0.03092 0.04507 0.04666 Eigenvalues --- 0.04863 0.05177 0.05467 0.05553 0.05574 Eigenvalues --- 0.05629 0.05939 0.06190 0.06634 0.07101 Eigenvalues --- 0.07306 0.08437 0.08739 0.09742 0.12613 Eigenvalues --- 0.15094 0.15355 0.15802 0.15907 0.15936 Eigenvalues --- 0.15996 0.16000 0.16003 0.16009 0.16013 Eigenvalues --- 0.16022 0.16071 0.16148 0.16948 0.18684 Eigenvalues --- 0.19146 0.19421 0.20635 0.21745 0.22028 Eigenvalues --- 0.22284 0.22609 0.22925 0.23348 0.23705 Eigenvalues --- 0.24090 0.24412 0.24721 0.24856 0.24965 Eigenvalues --- 0.25072 0.25149 0.25531 0.25830 0.26929 Eigenvalues --- 0.27561 0.28507 0.29306 0.29536 0.30889 Eigenvalues --- 0.32379 0.33690 0.34386 0.34445 0.34543 Eigenvalues --- 0.34606 0.34686 0.34794 0.34955 0.35328 Eigenvalues --- 0.35414 0.35452 0.35477 0.35495 0.35498 Eigenvalues --- 0.35701 0.35903 0.35964 0.36473 0.36955 Eigenvalues --- 0.39121 0.40266 0.40969 0.41778 0.42309 Eigenvalues --- 0.43046 0.43964 0.45373 0.45482 0.46549 Eigenvalues --- 0.46726 0.46832 0.46926 0.47541 0.47630 Eigenvalues --- 0.47986 0.48163 0.49972 0.51398 0.51892 Eigenvalues --- 0.52431 0.53771 0.54262 0.56166 0.59106 Eigenvalues --- 0.62675 0.67633 1.25907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.61131273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19158831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 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D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.346860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977253 6.694373 2 9 0 -2.005375 10.811609 2.790466 3 9 0 2.380426 9.362860 -0.051222 4 8 0 1.084753 8.431532 4.468649 5 7 0 1.112910 11.206999 5.095353 6 7 0 2.111524 10.935102 5.962652 7 7 0 2.702799 12.624622 4.577915 8 7 0 -0.487056 7.380679 6.491407 9 7 0 3.763375 4.203123 11.978395 10 6 0 3.037982 11.809901 5.611606 11 6 0 1.483565 12.211751 4.279361 12 6 0 -0.111177 10.438715 5.109423 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350909 8.340590 4.375886 15 6 0 -1.363109 7.114367 3.453562 16 6 0 -1.472199 7.893357 5.806946 17 6 0 -2.182725 7.278569 8.051758 18 6 0 -0.862546 7.032627 7.771373 19 6 0 2.980399 4.686039 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109192 6.369105 10.064293 22 6 0 0.820805 5.793637 10.914435 23 6 0 2.016786 5.278596 10.393128 24 6 0 2.266426 5.349701 9.015736 25 6 0 1.326849 5.924543 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182086 9.293444 1.967005 28 6 0 1.293241 9.720934 0.652484 29 6 0 0.324967 10.502236 0.040649 30 6 0 -0.793886 10.863896 0.784489 31 6 0 -0.902679 10.436144 2.097902 32 1 0 3.987971 11.865132 6.126151 33 1 0 0.841889 12.607221 3.504378 34 1 0 0.914042 7.995904 5.326339 35 1 0 -2.211646 8.972416 4.139677 36 1 0 -2.732900 7.070637 8.958193 37 1 0 -1.018919 6.784533 10.485367 38 1 0 0.632217 5.747655 11.981602 39 1 0 3.191824 4.952222 8.612750 40 1 0 1.515719 5.973349 7.107560 41 1 0 1.958472 8.684675 2.413067 42 1 0 0.446200 10.817710 -0.989489 43 1 0 -1.583709 11.472971 0.358732 44 1 0 -0.939514 11.090527 4.826716 45 1 0 -0.259671 10.114535 6.140911 46 1 0 -0.479552 6.497710 3.633358 47 1 0 -2.255038 6.509369 3.635960 48 1 0 -1.366247 7.421431 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441765 3.897760 5.612012 2.845482 0.000000 6 N 5.920268 5.198737 6.221811 3.090982 1.350321 7 N 7.628558 5.352466 5.672030 4.495778 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376024 9 N 9.350310 12.703094 13.162337 9.025007 10.171309 10 C 7.203506 5.864372 6.203871 4.066305 2.082285 11 C 6.599084 4.043502 5.260654 3.805908 1.346386 12 C 4.088020 3.017383 5.830763 2.422730 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879386 2.439124 3.847640 15 C 3.716403 3.810748 5.599401 2.959283 5.057251 16 C 1.738193 4.230794 7.163818 2.935759 4.262555 17 C 1.715142 6.339954 9.530209 4.984416 5.918961 18 C 2.543650 6.355800 8.782929 4.081287 5.337499 19 C 8.190297 11.585780 12.261005 7.989885 9.170512 20 C 3.983503 7.641127 9.482816 4.759614 6.048886 21 C 4.700519 8.731547 10.839022 6.081969 7.041954 22 C 6.074956 9.958223 11.636898 6.969671 7.953083 23 C 6.765800 10.227047 11.220423 6.775630 8.001836 24 C 6.297190 9.318514 9.916056 5.618722 7.141984 25 C 4.981782 7.998137 8.977042 4.480365 6.117887 26 C 5.265521 2.375785 3.626384 2.357952 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688282 29 C 7.840135 3.617692 2.351920 4.946946 5.164066 30 C 6.926088 2.344010 3.609401 4.797782 4.726218 31 C 5.605756 1.355196 4.068102 3.686298 3.693444 32 H 7.985883 6.939517 6.856056 4.792243 3.124365 33 H 6.789751 3.441047 5.053243 4.292456 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225528 35 H 2.843150 2.290317 6.229222 3.356639 4.118173 36 H 2.449579 7.250174 10.609898 6.048348 6.842607 37 H 4.424841 8.740820 11.367630 6.583232 7.290758 38 H 6.772131 10.820236 12.685220 7.990773 8.800905 39 H 7.122529 9.759215 9.755845 5.806800 7.471024 40 H 4.925249 7.378629 7.967726 3.632114 5.621595 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873687 4.505365 2.595797 5.991065 6.133625 43 H 7.366599 2.555099 4.509434 5.767361 5.456928 44 H 4.157030 2.315204 6.148261 3.360971 2.073204 45 H 3.491419 3.841728 6.773303 2.726983 2.042216 46 H 4.211113 4.652776 5.474001 2.623820 5.181773 47 H 3.465806 4.391635 6.574591 3.942370 5.961596 48 H 4.611163 3.471377 4.882537 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429275 0.000000 9 N 9.178089 11.261154 7.633483 0.000000 10 C 1.321678 1.358174 5.728696 9.946119 0.000000 11 C 2.204004 1.321411 5.667076 11.340669 2.086282 12 C 2.432035 3.602659 3.376795 10.053732 3.471245 13 C 3.301939 4.417501 2.973570 10.018737 4.295436 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939646 3.172837 10.364794 6.787842 16 C 4.703140 6.428530 1.304543 8.894709 5.976555 17 C 6.014579 8.032198 2.306601 7.760989 7.330968 18 C 5.229329 7.360725 1.378566 6.863256 6.534605 19 C 8.242613 10.384630 6.487647 1.162970 9.095876 20 C 5.618647 7.859333 2.462813 5.393771 6.839201 21 C 6.527125 8.782889 3.732502 4.832395 7.702817 22 C 7.254017 9.505564 4.877743 3.510052 8.320535 23 C 7.185691 9.394223 5.090325 2.592351 8.158661 24 C 6.367261 8.532828 4.251914 3.511815 7.342859 25 C 5.532787 7.727648 2.870871 4.834555 6.643160 26 C 4.040228 4.387076 4.430798 11.355585 4.673327 27 C 4.418607 4.497351 5.187960 11.523990 4.802086 28 C 5.508327 5.082053 6.537528 12.838382 5.656925 29 C 6.200748 5.544852 7.212197 13.928793 6.332930 30 C 5.938000 5.451334 6.692971 13.799929 6.235318 31 C 4.926527 4.892788 5.367634 12.579616 5.455468 32 H 2.100652 2.150704 6.345833 9.643940 1.081798 33 H 3.232811 2.148434 6.164834 12.287103 3.146260 34 H 3.236934 5.018448 1.923269 8.170297 4.374822 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883008 8.920785 3.350368 7.716596 8.183113 37 H 6.890707 9.102517 4.073080 5.635881 8.091126 38 H 8.082433 10.314775 5.836247 3.491381 9.116764 39 H 6.632113 8.682440 4.891999 3.495051 7.487209 40 H 5.126869 7.214409 2.524150 5.648955 6.214540 41 H 4.205639 4.556728 4.930910 10.716225 4.600329 42 H 7.149780 6.273209 8.285407 14.930587 7.160743 43 H 6.734089 6.123883 7.453805 14.712531 7.004729 44 H 3.259346 3.960024 4.091318 10.986356 4.117526 45 H 2.515486 4.185657 2.765596 9.230705 3.745523 46 H 5.641785 6.968400 2.991344 9.638838 6.671273 47 H 6.638333 7.928666 3.469657 10.542120 7.746927 48 H 6.090852 6.953588 4.180227 11.327957 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969472 2.523073 1.504214 2.481358 17 C 7.211723 4.789067 4.819100 3.915589 4.673557 18 C 6.672459 4.387706 4.272789 3.671321 4.347497 19 C 10.377977 8.975829 8.934456 8.921990 9.263418 20 C 7.387289 5.369414 5.286383 4.934339 5.478748 21 C 8.374893 6.411900 6.531473 6.147080 6.769747 22 C 9.255033 7.492896 7.598797 7.345470 7.885330 23 C 9.259110 7.685870 7.634348 7.544825 7.934187 24 C 8.374595 6.841808 6.603044 6.599904 6.872070 25 C 7.397447 5.642486 5.347175 5.237727 5.561892 26 C 3.316196 2.517892 1.524981 2.537841 2.998738 27 C 3.735558 3.585940 2.534092 3.623079 3.665549 28 C 4.403933 4.727780 3.809470 4.770807 4.657942 29 C 4.715026 5.087900 4.353908 5.125969 5.096591 30 C 4.383791 4.399082 3.851565 4.424419 4.637557 31 C 3.688591 3.113798 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632455 7.638492 33 H 1.081084 2.861280 3.589949 4.875657 5.919125 34 H 4.381082 2.658091 1.923804 2.480357 3.077307 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878397 4.951789 5.672671 37 H 8.615778 6.563369 6.822473 6.313263 7.047945 38 H 10.091276 8.353773 8.560456 8.276655 8.864350 39 H 8.625379 7.299638 6.944816 7.075908 7.213841 40 H 6.849628 5.155466 4.630771 4.613397 4.789705 41 H 4.018563 3.824975 2.724823 3.863038 3.818560 42 H 5.547996 6.136044 5.437770 6.176810 6.060450 43 H 5.032424 5.080069 4.700885 5.099366 5.350147 44 H 2.725446 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176173 46 H 6.076299 4.224451 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556105 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616178 11.498362 7.771878 32 H 6.759463 7.926033 7.041830 8.887168 7.135283 33 H 5.733876 7.630300 7.224157 11.294907 8.086360 34 H 2.436318 4.187176 3.172123 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607433 2.940127 37 H 4.829345 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034054 2.686794 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907815 42 H 7.643535 10.058872 9.632880 13.936942 10.622503 43 H 6.519900 8.782623 8.670869 13.633833 9.877282 44 H 3.386222 5.145628 5.014328 9.892371 6.135868 45 H 2.552526 3.923286 3.538364 8.138936 4.486232 46 H 2.767248 4.799249 4.189987 8.574626 5.085813 47 H 2.690992 4.482875 4.394823 9.432148 5.580342 48 H 3.436270 5.707382 5.404079 10.242598 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040299 9.082602 9.038867 7.930655 6.719312 27 C 8.705471 9.614347 9.370981 8.149448 7.063849 28 C 10.088791 10.997931 10.730239 9.486766 8.425425 29 C 10.851024 11.859848 11.718469 10.529486 9.386767 30 C 10.333766 11.442489 11.463918 10.369439 9.137858 31 C 8.979633 10.112097 10.194820 9.152680 7.889551 32 H 7.905821 8.355934 8.091670 7.332411 6.823935 33 H 9.102260 10.066494 10.126402 9.223663 8.166963 34 H 5.112895 6.007120 5.854244 4.737403 3.545484 35 H 6.804308 8.074511 8.404142 7.546731 6.171443 36 H 2.932482 4.252815 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257018 9.051278 8.676759 7.403521 6.419213 42 H 11.928313 12.926138 12.755881 11.546292 10.425413 43 H 11.064427 12.225358 12.329759 11.281032 10.016772 44 H 7.100245 8.259303 8.573401 7.796347 6.559611 45 H 5.426216 6.528715 6.830075 6.111418 4.920037 46 H 6.442874 7.429719 7.308382 6.150473 4.920322 47 H 6.778480 7.934058 8.088424 7.122531 5.810875 48 H 7.832886 8.935622 8.935809 7.822514 6.540397 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645134 5.637825 6.466853 7.232456 7.238921 33 H 3.156612 3.668837 4.082606 4.086023 3.621151 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042398 5.000502 5.057351 4.104269 36 H 7.302353 8.315329 9.603055 10.032398 9.217267 37 H 8.342484 9.148855 10.519226 11.167788 10.526104 38 H 10.060723 10.638004 12.023843 12.856392 12.392943 39 H 8.154353 8.188479 9.471592 10.606717 10.588458 40 H 5.900459 6.128593 7.467389 8.477615 8.320634 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008386 4.727611 5.639641 5.960342 5.406270 48 H 2.666759 3.192205 3.928294 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495171 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005962 4.958728 0.000000 35 H 2.832797 7.123843 4.789519 3.483054 0.000000 36 H 7.857476 8.727986 8.554354 5.229404 5.206396 37 H 9.148625 8.359676 9.279036 5.640862 6.817419 38 H 11.046509 9.108837 10.906921 7.030404 8.943290 39 H 9.448894 7.389543 9.498245 5.025216 8.085037 40 H 7.131750 6.464387 7.579263 2.761430 5.629919 41 H 3.369445 5.293502 4.221857 3.170551 4.522595 42 H 3.390731 8.017080 4.853222 6.933336 6.064454 43 H 2.136241 8.028731 4.130996 6.557885 4.576311 44 H 2.806421 5.154478 2.687440 3.641700 2.564515 45 H 4.106435 4.594265 3.791863 2.555332 3.019864 46 H 4.248285 7.414985 6.252117 2.655725 3.062789 47 H 4.428776 8.594207 6.840472 3.887188 2.514401 48 H 3.065555 7.890624 5.742574 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313406 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762315 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811210 10.096628 7.340874 5.439263 42 H 11.095207 12.250935 13.928003 11.582115 9.495995 43 H 9.728921 11.173592 13.144606 11.552259 9.241156 44 H 6.036957 7.111133 9.066919 8.311485 6.116856 45 H 4.829001 5.526271 7.347025 6.683732 4.608236 46 H 5.810309 6.879187 8.455282 6.376667 4.040562 47 H 5.373037 6.965492 8.863757 7.540653 5.153439 48 H 6.703479 8.112980 9.925165 8.087681 5.702440 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985222 4.530356 0.000000 45 H 4.567436 7.199674 6.085393 1.772528 0.000000 46 H 3.495124 6.394539 6.057686 4.767561 4.406539 47 H 4.897049 6.874101 5.985670 4.912790 4.822187 48 H 3.556630 5.132393 4.544118 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586308017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000022 -0.000006 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2605 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2590. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3052 2483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000076 -0.000000052 -0.000000203 2 9 0.000000155 0.000000585 0.000000309 3 9 0.000000218 0.000000902 0.000000226 4 8 0.000000038 0.000000158 -0.000000145 5 7 0.000000160 0.000000111 0.000000333 6 7 0.000000121 -0.000000130 0.000000701 7 7 -0.000000067 0.000000158 0.000000762 8 7 -0.000000145 -0.000000072 -0.000000214 9 7 -0.000000414 -0.000001276 -0.000000636 10 6 0.000000200 -0.000000343 0.000000599 11 6 0.000000270 0.000000212 0.000000727 12 6 0.000000113 0.000000008 0.000000316 13 6 0.000000119 0.000000278 0.000000150 14 6 0.000000052 0.000000219 -0.000000074 15 6 -0.000000007 0.000000399 -0.000000294 16 6 -0.000000049 -0.000000061 -0.000000250 17 6 -0.000000112 -0.000000349 -0.000000370 18 6 -0.000000136 -0.000000429 -0.000000191 19 6 -0.000000362 -0.000001181 -0.000000585 20 6 -0.000000199 -0.000000533 -0.000000386 21 6 -0.000000260 -0.000000789 -0.000000458 22 6 -0.000000264 -0.000000978 -0.000000475 23 6 -0.000000349 -0.000000905 -0.000000500 24 6 -0.000000318 -0.000000695 -0.000000547 25 6 -0.000000180 -0.000000548 -0.000000374 26 6 0.000000185 0.000000492 0.000000214 27 6 0.000000184 0.000000564 0.000000155 28 6 0.000000203 0.000000813 0.000000217 29 6 0.000000285 0.000000971 0.000000366 30 6 0.000000274 0.000000863 0.000000381 31 6 0.000000181 0.000000674 0.000000196 32 1 0.000000132 -0.000000257 0.000000732 33 1 0.000000283 0.000000291 0.000000799 34 1 -0.000000052 -0.000000021 0.000000032 35 1 0.000000082 0.000000361 -0.000000006 36 1 -0.000000171 -0.000000507 -0.000000345 37 1 -0.000000255 -0.000000810 -0.000000349 38 1 -0.000000343 -0.000001159 -0.000000471 39 1 -0.000000266 -0.000000685 -0.000000511 40 1 -0.000000173 -0.000000356 -0.000000408 41 1 0.000000119 0.000000470 0.000000104 42 1 0.000000332 0.000001125 0.000000425 43 1 0.000000310 0.000000973 0.000000459 44 1 0.000000138 0.000000159 0.000000391 45 1 0.000000012 -0.000000058 0.000000302 46 1 -0.000000014 0.000000368 -0.000000391 47 1 -0.000000018 0.000000423 -0.000000455 48 1 0.000000064 0.000000615 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000035 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= 1.14D-11 DEPred=-1.35D-11 R=-8.44D-01 Trust test=-8.44D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00228 0.00263 0.00295 0.00393 0.00436 Eigenvalues --- 0.00809 0.00948 0.01332 0.01430 0.01625 Eigenvalues --- 0.01794 0.01891 0.02040 0.02060 0.02067 Eigenvalues --- 0.02129 0.02140 0.02165 0.02175 0.02184 Eigenvalues --- 0.02191 0.02202 0.02211 0.02222 0.02230 Eigenvalues --- 0.02236 0.02255 0.02261 0.02292 0.02402 Eigenvalues --- 0.02440 0.02488 0.03095 0.04516 0.04668 Eigenvalues --- 0.04835 0.05180 0.05464 0.05553 0.05584 Eigenvalues --- 0.05677 0.05945 0.06182 0.06654 0.07158 Eigenvalues --- 0.07372 0.08433 0.08725 0.09758 0.12585 Eigenvalues --- 0.15087 0.15345 0.15829 0.15890 0.15937 Eigenvalues --- 0.15996 0.16000 0.16004 0.16009 0.16013 Eigenvalues --- 0.16022 0.16076 0.16145 0.16923 0.18694 Eigenvalues --- 0.19140 0.19334 0.20628 0.21742 0.22033 Eigenvalues --- 0.22340 0.22597 0.22925 0.23339 0.23703 Eigenvalues --- 0.24080 0.24442 0.24705 0.24842 0.24962 Eigenvalues --- 0.25062 0.25150 0.25531 0.25825 0.26932 Eigenvalues --- 0.27512 0.28551 0.29304 0.29530 0.30892 Eigenvalues --- 0.32407 0.33676 0.34383 0.34446 0.34542 Eigenvalues --- 0.34606 0.34688 0.34793 0.34906 0.35330 Eigenvalues --- 0.35414 0.35452 0.35475 0.35496 0.35498 Eigenvalues --- 0.35705 0.35904 0.35964 0.36475 0.36875 Eigenvalues --- 0.39120 0.40260 0.40932 0.41776 0.42307 Eigenvalues --- 0.43039 0.44032 0.45356 0.45480 0.46544 Eigenvalues --- 0.46726 0.46828 0.46972 0.47532 0.47583 Eigenvalues --- 0.47986 0.48167 0.49910 0.51414 0.51781 Eigenvalues --- 0.52427 0.53789 0.54281 0.56169 0.59121 Eigenvalues --- 0.62604 0.67527 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.94761543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28487932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 -0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 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2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 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0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000018 0.000004 NO Predicted change in Energy=-7.090764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977254 6.694372 2 9 0 -2.005374 10.811604 2.790465 3 9 0 2.380435 9.362869 -0.051217 4 8 0 1.084756 8.431529 4.468649 5 7 0 1.112905 11.207002 5.095352 6 7 0 2.111529 10.935103 5.962638 7 7 0 2.702776 12.624646 4.577916 8 7 0 -0.487055 7.380674 6.491406 9 7 0 3.763369 4.203112 11.978396 10 6 0 3.037977 11.809914 5.611593 11 6 0 1.483543 12.211768 4.279369 12 6 0 -0.111177 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350906 8.340585 4.375884 15 6 0 -1.363103 7.114362 3.453560 16 6 0 -1.472197 7.893352 5.806944 17 6 0 -2.182722 7.278571 8.051758 18 6 0 -0.862545 7.032625 7.771372 19 6 0 2.980394 4.686030 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109179 6.369131 10.064296 22 6 0 0.820816 5.793662 10.914439 23 6 0 2.016783 5.278589 10.393129 24 6 0 2.266411 5.349667 9.015733 25 6 0 1.326835 5.924511 8.174055 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293247 9.720939 0.652488 29 6 0 0.324973 10.502241 0.040652 30 6 0 -0.793882 10.863896 0.784491 31 6 0 -0.902676 10.436142 2.097903 32 1 0 3.987970 11.865146 6.126130 33 1 0 0.841856 12.607242 3.504398 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972410 4.139674 36 1 0 -2.732897 7.070640 8.958194 37 1 0 -1.018895 6.784585 10.485371 38 1 0 0.632239 5.747702 11.981609 39 1 0 3.191797 4.952164 8.612745 40 1 0 1.515695 5.973296 7.107554 41 1 0 1.958479 8.684680 2.413070 42 1 0 0.446207 10.817715 -0.989486 43 1 0 -1.583705 11.472970 0.358734 44 1 0 -0.939518 11.090518 4.826722 45 1 0 -0.259667 10.114528 6.140913 46 1 0 -0.479546 6.497706 3.633357 47 1 0 -2.255031 6.509364 3.635956 48 1 0 -1.366240 7.421427 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642853 4.246170 4.793262 0.000000 5 N 5.441761 3.897756 5.612008 2.845487 0.000000 6 N 5.920273 5.198733 6.221791 3.090979 1.350321 7 N 7.628553 5.352455 5.672033 4.495793 2.192064 8 N 2.556261 5.270060 7.413333 2.768833 4.376029 9 N 9.350309 12.703095 13.162340 9.025009 10.171319 10 C 7.203508 5.864364 6.203855 4.066310 2.082285 11 C 6.599074 4.043493 5.260667 3.805924 1.346386 12 C 4.088013 3.017385 5.830763 2.422731 1.445284 13 C 4.036465 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716407 3.810749 5.599404 2.959282 5.057252 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984416 5.918958 18 C 2.543650 6.355798 8.782930 4.081286 5.337500 19 C 8.190297 11.585781 12.261008 7.989887 9.170522 20 C 3.983503 7.641126 9.482817 4.759614 6.048889 21 C 4.700519 8.731537 10.839015 6.081960 7.041938 22 C 6.074956 9.958215 11.636892 6.969664 7.953071 23 C 6.765799 10.227047 11.220426 6.775631 8.001845 24 C 6.297188 9.318522 9.916066 5.618733 7.142012 25 C 4.981780 7.998146 8.977053 4.480377 6.117916 26 C 5.265519 2.375785 3.626384 2.357951 3.023886 27 C 6.424480 3.625302 2.348207 2.647751 3.667835 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164060 30 C 6.926086 2.344010 3.609401 4.797782 4.726212 31 C 5.605753 1.355196 4.068102 3.686298 3.693439 32 H 7.985889 6.939509 6.856032 4.792246 3.124365 33 H 6.789735 3.441036 5.053274 4.292476 2.136650 34 H 4.112712 4.783497 5.739077 0.977009 3.225534 35 H 2.843149 2.290316 6.229222 3.356639 4.118172 36 H 2.449580 7.250171 10.609899 6.048348 6.842604 37 H 4.424842 8.740801 11.367616 6.583216 7.290724 38 H 6.772132 10.820223 12.685209 7.990762 8.800883 39 H 7.122528 9.759230 9.755863 5.806818 7.471067 40 H 4.925247 7.378645 7.967747 3.632140 5.621644 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133619 43 H 7.366596 2.555098 4.509434 5.767361 5.456922 44 H 4.157016 2.315206 6.148264 3.360971 2.073203 45 H 3.491415 3.841733 6.773301 2.726982 2.042217 46 H 4.211117 4.652777 5.474005 2.623819 5.181775 47 H 3.465812 4.391635 6.574594 3.942370 5.961597 48 H 4.611166 3.471378 4.882540 3.359585 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434660 6.429286 0.000000 9 N 9.178106 11.261181 7.633483 0.000000 10 C 1.321678 1.358174 5.728708 9.946146 0.000000 11 C 2.204004 1.321411 5.667084 11.340687 2.086282 12 C 2.432036 3.602659 3.376794 10.053732 3.471245 13 C 3.301936 4.417506 2.973570 10.018738 4.295436 14 C 4.608446 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172836 10.364792 6.787843 16 C 4.703147 6.428534 1.304543 8.894709 5.976562 17 C 6.014586 8.032197 2.306602 7.760988 7.330974 18 C 5.229338 7.360732 1.378566 6.863255 6.534616 19 C 8.242629 10.384656 6.487647 1.162970 9.095902 20 C 5.618658 7.859345 2.462813 5.393771 6.839216 21 C 6.527116 8.782877 3.732500 4.832395 7.702810 22 C 7.254012 9.505558 4.877741 3.510052 8.320533 23 C 7.185706 9.394245 5.090325 2.592351 8.158684 24 C 6.367297 8.532875 4.251916 3.511815 7.342907 25 C 5.532824 7.727693 2.870874 4.834555 6.643206 26 C 4.040217 4.387077 4.430798 11.355586 4.673319 27 C 4.418592 4.497356 5.187961 11.523993 4.802075 28 C 5.508310 5.082054 6.537529 12.838384 5.656909 29 C 6.200732 5.544846 7.212198 13.928795 6.332913 30 C 5.937988 5.451324 6.692971 13.799931 6.235304 31 C 4.926517 4.892780 5.367634 12.579618 5.455457 32 H 2.100652 2.150704 6.345847 9.643974 1.081798 33 H 3.232811 2.148434 6.164839 12.287119 3.146260 34 H 3.236936 5.018464 1.923270 8.170298 4.374832 35 H 5.085783 6.138599 3.322419 10.949545 6.146258 36 H 6.883015 8.920782 3.350368 7.716593 8.183119 37 H 6.890680 9.102482 4.073075 5.635882 8.091097 38 H 8.082416 10.314755 5.836244 3.491381 9.116748 39 H 6.632164 8.682509 4.892003 3.495051 7.487277 40 H 5.126927 7.214478 2.524155 5.648955 6.214608 41 H 4.205622 4.556739 4.930911 10.716228 4.600321 42 H 7.149762 6.273202 8.285407 14.930589 7.160724 43 H 6.734078 6.123870 7.453804 14.712532 7.004713 44 H 3.259348 3.960020 4.091313 10.986353 4.117526 45 H 2.515491 4.185656 2.765594 9.230702 3.745526 46 H 5.641783 6.968411 2.991343 9.638836 6.671277 47 H 6.638333 7.928671 3.469656 10.542117 7.746929 48 H 6.090847 6.953592 4.180226 11.327956 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969470 2.523072 1.504214 2.481359 17 C 7.211716 4.789060 4.819097 3.915589 4.673560 18 C 6.672461 4.387702 4.272787 3.671321 4.347498 19 C 10.377993 8.975829 8.934457 8.921989 9.263416 20 C 7.387295 5.369411 5.286382 4.934339 5.478748 21 C 8.374876 6.411881 6.531463 6.147076 6.769751 22 C 9.255023 7.492881 7.598789 7.345468 7.885332 23 C 9.259124 7.685869 7.634348 7.544825 7.934186 24 C 8.374632 6.841821 6.603053 6.599907 6.872065 25 C 7.397482 5.642501 5.347186 5.237730 5.561887 26 C 3.316201 2.517892 1.524981 2.537842 2.998740 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403942 4.727779 3.809470 4.770808 4.657944 29 C 4.715028 5.087901 4.353908 5.125970 5.096594 30 C 4.383788 4.399083 3.851565 4.424419 4.637559 31 C 3.688588 3.113799 2.564737 3.127534 3.617184 32 H 3.130947 4.457736 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589960 4.875659 5.919134 34 H 4.381097 2.658091 1.923804 2.480357 3.077306 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130250 5.747201 5.878395 4.951789 5.672674 37 H 8.615740 6.563336 6.822455 6.313256 7.047950 38 H 10.091252 8.353749 8.560443 8.276651 8.864354 39 H 8.625435 7.299662 6.944832 7.075913 7.213834 40 H 6.849686 5.155497 4.630792 4.613403 4.789695 41 H 4.018580 3.824974 2.724823 3.863039 3.818563 42 H 5.547998 6.136045 5.437770 6.176810 6.060453 43 H 5.032417 5.080070 4.700885 5.099366 5.350148 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076310 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299710 6.767792 27 C 4.873462 7.239191 6.556105 10.533281 7.373755 28 C 6.128309 8.532100 7.909045 11.868543 8.753722 29 C 6.579228 8.992130 8.556429 12.919288 9.552185 30 C 5.874460 8.221716 7.968680 12.739383 9.100331 31 C 4.532893 6.859822 6.616176 11.498363 7.771877 32 H 6.759472 7.926044 7.041845 8.887201 7.135304 33 H 5.733874 7.630288 7.224154 11.294921 8.086363 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782289 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768502 6.907815 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519900 8.782621 8.670868 13.633834 9.877282 44 H 3.386215 5.145616 5.014318 9.892368 6.135861 45 H 2.552526 3.923280 3.538359 8.138933 4.486227 46 H 2.767248 4.799253 4.189988 8.574624 5.085813 47 H 2.690992 4.482880 4.394825 9.432145 5.580342 48 H 3.436270 5.707385 5.404080 10.242596 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082594 9.038868 7.930665 6.719322 27 C 8.705463 9.614341 9.370983 8.149459 7.063860 28 C 10.088783 10.997924 10.730241 9.486777 8.425436 29 C 10.851015 11.859841 11.718470 10.529495 9.386777 30 C 10.333756 11.442481 11.463918 10.369448 9.137868 31 C 8.979623 10.112089 10.194821 9.152689 7.889560 32 H 7.905819 8.355938 8.091699 7.332466 6.823986 33 H 9.102239 10.066480 10.126412 9.223696 8.166994 34 H 5.112887 6.007114 5.854245 4.737413 3.545496 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932486 4.252816 5.275409 5.287545 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257011 9.051272 8.676761 7.403532 6.419225 42 H 11.928304 12.926131 12.755883 11.546302 10.425422 43 H 11.064418 12.225350 12.329759 11.281040 10.016780 44 H 7.100222 8.259284 8.573396 7.796356 6.559621 45 H 5.426194 6.528696 6.830071 6.111429 4.920051 46 H 6.442878 7.429722 7.308380 6.150466 4.920315 47 H 6.778488 7.934064 8.088423 7.122522 5.810866 48 H 7.832888 8.935623 8.935808 7.822510 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645123 5.637809 6.466832 7.232434 7.238903 33 H 3.156628 3.668864 4.082632 4.086041 3.621158 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302352 8.315329 9.603055 10.032398 9.217266 37 H 8.342467 9.148839 10.519210 11.167771 10.526087 38 H 10.060711 10.637993 12.023832 12.856380 12.392930 39 H 8.154370 8.188497 9.471610 10.606734 10.588474 40 H 5.900479 6.128615 7.467409 8.477633 8.320652 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988566 4.928003 4.985125 4.051197 45 H 3.462574 4.491585 5.717453 6.140466 5.434906 46 H 3.324003 3.654303 4.734723 5.439768 5.222879 47 H 4.008388 4.727613 5.639644 5.960344 5.406271 48 H 2.666761 3.192207 3.928297 4.235706 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435994 5.005971 4.958744 0.000000 35 H 2.832796 7.123843 4.789513 3.483055 0.000000 36 H 7.857474 8.727997 8.554338 5.229404 5.206396 37 H 9.148607 8.359653 9.278994 5.640848 6.817412 38 H 11.046496 9.108826 10.906894 7.030394 8.943285 39 H 9.448910 7.389619 9.498297 5.025232 8.085042 40 H 7.131768 6.464460 7.579316 2.761457 5.629925 41 H 3.369445 5.293488 4.221887 3.170550 4.522595 42 H 3.390731 8.017055 4.853239 6.933335 6.064454 43 H 2.136240 8.028713 4.130995 6.557885 4.576310 44 H 2.806424 5.154479 2.687431 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555330 3.019868 46 H 4.248286 7.414987 6.252132 2.655723 3.062789 47 H 4.428777 8.594210 6.840478 3.887188 2.514401 48 H 3.065557 7.890620 5.742586 3.750282 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313418 0.000000 38 H 4.713316 2.457660 0.000000 39 H 6.301529 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811195 10.096618 7.340893 5.439286 42 H 11.095206 12.250919 13.927991 11.582132 9.496013 43 H 9.728919 11.173574 13.144594 11.552274 9.241173 44 H 6.036944 7.111096 9.066892 8.311506 6.116881 45 H 4.828995 5.526235 7.346999 6.683753 4.608266 46 H 5.810312 6.879193 8.455287 6.376658 4.040549 47 H 5.373043 6.965505 8.863768 7.540639 5.153420 48 H 6.703482 8.112983 9.925167 8.087676 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985225 4.530360 0.000000 45 H 4.567434 7.199675 6.085396 1.772528 0.000000 46 H 3.495128 6.394542 6.057687 4.767559 4.406539 47 H 4.897052 6.874103 5.985671 4.912787 4.822188 48 H 3.556632 5.132395 4.544120 4.416970 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583609853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000017 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2394 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2214. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1333 709. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000065 -0.000000107 -0.000000153 2 9 0.000000219 0.000000566 0.000000317 3 9 0.000000249 0.000000881 0.000000205 4 8 0.000000064 0.000000137 -0.000000038 5 7 0.000000122 0.000000036 0.000000597 6 7 0.000000060 -0.000000100 0.000000438 7 7 0.000000311 0.000000117 0.000000746 8 7 -0.000000083 -0.000000141 -0.000000308 9 7 -0.000000404 -0.000001307 -0.000000627 10 6 0.000000064 -0.000000215 0.000000760 11 6 0.000000140 0.000000047 0.000000699 12 6 0.000000150 0.000000092 0.000000288 13 6 0.000000069 0.000000298 0.000000081 14 6 0.000000016 0.000000184 -0.000000114 15 6 0.000000015 0.000000460 -0.000000297 16 6 -0.000000000 0.000000020 -0.000000118 17 6 -0.000000192 -0.000000333 -0.000000350 18 6 -0.000000144 -0.000000334 -0.000000289 19 6 -0.000000557 -0.000000999 -0.000000761 20 6 -0.000000205 -0.000000556 -0.000000420 21 6 -0.000000241 -0.000000818 -0.000000325 22 6 -0.000000171 -0.000001068 -0.000000520 23 6 -0.000000252 -0.000000986 -0.000000438 24 6 -0.000000267 -0.000000707 -0.000000319 25 6 -0.000000160 -0.000000531 -0.000000427 26 6 0.000000153 0.000000485 0.000000174 27 6 0.000000150 0.000000580 0.000000185 28 6 0.000000198 0.000000817 0.000000259 29 6 0.000000315 0.000000946 0.000000331 30 6 0.000000241 0.000000879 0.000000405 31 6 0.000000171 0.000000640 0.000000300 32 1 0.000000122 -0.000000254 0.000000715 33 1 0.000000231 0.000000349 0.000000711 34 1 -0.000000021 -0.000000036 0.000000007 35 1 0.000000074 0.000000350 -0.000000011 36 1 -0.000000207 -0.000000498 -0.000000364 37 1 -0.000000277 -0.000000851 -0.000000356 38 1 -0.000000378 -0.000001171 -0.000000522 39 1 -0.000000284 -0.000000635 -0.000000535 40 1 -0.000000154 -0.000000319 -0.000000418 41 1 0.000000103 0.000000475 0.000000084 42 1 0.000000329 0.000001136 0.000000402 43 1 0.000000305 0.000000985 0.000000443 44 1 0.000000111 0.000000173 0.000000421 45 1 0.000000046 -0.000000087 0.000000236 46 1 -0.000000014 0.000000362 -0.000000387 47 1 -0.000000015 0.000000428 -0.000000453 48 1 0.000000064 0.000000612 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001307 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000042 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= -3.27D-11 DEPred=-7.09D-12 R= 4.62D+00 Trust test= 4.62D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00202 0.00247 0.00309 0.00384 0.00520 Eigenvalues --- 0.00809 0.00943 0.01322 0.01450 0.01625 Eigenvalues --- 0.01794 0.01892 0.02039 0.02061 0.02067 Eigenvalues --- 0.02129 0.02139 0.02165 0.02175 0.02184 Eigenvalues --- 0.02192 0.02202 0.02212 0.02224 0.02230 Eigenvalues --- 0.02237 0.02255 0.02262 0.02291 0.02404 Eigenvalues --- 0.02436 0.02488 0.03091 0.04519 0.04658 Eigenvalues --- 0.04876 0.05183 0.05461 0.05546 0.05562 Eigenvalues --- 0.05616 0.05940 0.06202 0.06644 0.07093 Eigenvalues --- 0.07336 0.08436 0.08750 0.09751 0.12610 Eigenvalues --- 0.15106 0.15356 0.15808 0.15900 0.15937 Eigenvalues --- 0.15995 0.16001 0.16004 0.16011 0.16013 Eigenvalues --- 0.16023 0.16077 0.16147 0.16940 0.18649 Eigenvalues --- 0.19160 0.19431 0.20692 0.21747 0.22023 Eigenvalues --- 0.22219 0.22593 0.22933 0.23355 0.23701 Eigenvalues --- 0.24082 0.24451 0.24714 0.24847 0.24962 Eigenvalues --- 0.25068 0.25152 0.25544 0.25830 0.26956 Eigenvalues --- 0.27529 0.28534 0.29314 0.29556 0.30907 Eigenvalues --- 0.32405 0.33687 0.34393 0.34446 0.34542 Eigenvalues --- 0.34615 0.34686 0.34792 0.34924 0.35330 Eigenvalues --- 0.35414 0.35452 0.35470 0.35498 0.35500 Eigenvalues --- 0.35704 0.35910 0.35964 0.36482 0.36885 Eigenvalues --- 0.39109 0.40293 0.40827 0.41742 0.42317 Eigenvalues --- 0.43079 0.43985 0.45370 0.45682 0.46560 Eigenvalues --- 0.46720 0.46821 0.46982 0.47525 0.47580 Eigenvalues --- 0.47983 0.48186 0.49982 0.51451 0.51831 Eigenvalues --- 0.52402 0.53798 0.54256 0.56152 0.59164 Eigenvalues --- 0.62666 0.67619 1.25873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.47886027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02347542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00001 -0.00001 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94039 0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11217 0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03941 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56874 -0.00000 0.00000 -0.00002 -0.00002 -1.56875 D15 2.56798 -0.00000 0.00000 -0.00002 -0.00002 2.56796 D16 0.52850 -0.00000 0.00000 -0.00002 -0.00002 0.52848 D17 1.53702 -0.00000 0.00000 -0.00002 -0.00002 1.53700 D18 -0.60945 -0.00000 0.00000 -0.00002 -0.00002 -0.60947 D19 -2.64893 -0.00000 0.00000 -0.00002 -0.00002 -2.64895 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D21 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00001 0.00001 -3.12400 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.500317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977255 6.694375 2 9 0 -2.005374 10.811612 2.790466 3 9 0 2.380422 9.362853 -0.051224 4 8 0 1.084753 8.431534 4.468649 5 7 0 1.112912 11.207000 5.095351 6 7 0 2.111523 10.935106 5.962655 7 7 0 2.702806 12.624616 4.577908 8 7 0 -0.487056 7.380682 6.491410 9 7 0 3.763375 4.203121 11.978394 10 6 0 3.037984 11.809902 5.611607 11 6 0 1.483573 12.211746 4.279353 12 6 0 -0.111176 10.438718 5.109422 13 6 0 -0.054420 9.196624 4.176825 14 6 0 -1.350910 8.340593 4.375888 15 6 0 -1.363111 7.114369 3.453565 16 6 0 -1.472199 7.893360 5.806948 17 6 0 -2.182725 7.278569 8.051759 18 6 0 -0.862547 7.032628 7.771375 19 6 0 2.980399 4.686037 11.266888 20 6 0 0.125103 6.437946 8.682747 21 6 0 -0.109199 6.369088 10.064292 22 6 0 0.820798 5.793620 10.914433 23 6 0 2.016787 5.278595 10.393129 24 6 0 2.266434 5.349717 9.015738 25 6 0 1.326856 5.924559 8.174062 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182084 9.293442 1.967004 28 6 0 1.293238 9.720929 0.652483 29 6 0 0.324965 10.502232 0.040647 30 6 0 -0.793887 10.863894 0.784488 31 6 0 -0.902680 10.436145 2.097902 32 1 0 3.987971 11.865134 6.126155 33 1 0 0.841900 12.607212 3.504366 34 1 0 0.914041 7.995907 5.326339 35 1 0 -2.211647 8.972419 4.139680 36 1 0 -2.732901 7.070637 8.958194 37 1 0 -1.018933 6.784503 10.485365 38 1 0 0.632203 5.747624 11.981599 39 1 0 3.191838 4.952251 8.612754 40 1 0 1.515733 5.973378 7.107565 41 1 0 1.958470 8.684672 2.413067 42 1 0 0.446198 10.817704 -0.989491 43 1 0 -1.583709 11.472970 0.358731 44 1 0 -0.939512 11.090531 4.826715 45 1 0 -0.259670 10.114539 6.140910 46 1 0 -0.479555 6.497712 3.633361 47 1 0 -2.255040 6.509373 3.635964 48 1 0 -1.366250 7.421433 2.404888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717248 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441768 3.897761 5.612013 2.845481 0.000000 6 N 5.920269 5.198738 6.221818 3.090984 1.350321 7 N 7.628562 5.352467 5.672027 4.495773 2.192064 8 N 2.556261 5.270062 7.413331 2.768832 4.376024 9 N 9.350310 12.703096 13.162336 9.025007 10.171311 10 C 7.203508 5.864374 6.203876 4.066304 2.082285 11 C 6.599088 4.043502 5.260649 3.805902 1.346386 12 C 4.088023 3.017383 5.830764 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007960 5.879386 2.439124 3.847640 15 C 3.716401 3.810749 5.599399 2.959283 5.057250 16 C 1.738193 4.230796 7.163817 2.935759 4.262556 17 C 1.715142 6.339957 9.530209 4.984417 5.918965 18 C 2.543650 6.355802 8.782929 4.081287 5.337502 19 C 8.190297 11.585782 12.261004 7.989886 9.170515 20 C 3.983503 7.641129 9.482815 4.759615 6.048889 21 C 4.700519 8.731555 10.839027 6.081975 7.041969 22 C 6.074956 9.958230 11.636902 6.969677 7.953096 23 C 6.765800 10.227049 11.220423 6.775630 8.001839 24 C 6.297190 9.318511 9.916050 5.618717 7.141976 25 C 4.981783 7.998134 8.977036 4.480359 6.117877 26 C 5.265521 2.375785 3.626384 2.357951 3.023890 27 C 6.424480 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840135 3.617692 2.351920 4.946946 5.164067 30 C 6.926089 2.344010 3.609401 4.797782 4.726219 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985884 6.939518 6.856065 4.792244 3.124365 33 H 6.789757 3.441046 5.053230 4.292447 2.136650 34 H 4.112712 4.783496 5.739076 0.977009 3.225527 35 H 2.843150 2.290318 6.229222 3.356639 4.118174 36 H 2.449579 7.250176 10.609897 6.048349 6.842612 37 H 4.424841 8.740832 11.367639 6.583242 7.290782 38 H 6.772131 10.820246 12.685226 7.990781 8.800925 39 H 7.122530 9.759209 9.755835 5.806791 7.471007 40 H 4.925251 7.378621 7.967715 3.632100 5.621572 41 H 6.562391 4.514240 2.590502 2.247861 3.777798 42 H 8.873687 4.505365 2.595797 5.991065 6.133626 43 H 7.366600 2.555099 4.509434 5.767361 5.456929 44 H 4.157034 2.315204 6.148262 3.360971 2.073204 45 H 3.491422 3.841728 6.773303 2.726982 2.042216 46 H 4.211111 4.652777 5.473999 2.623821 5.181773 47 H 3.465803 4.391635 6.574589 3.942371 5.961595 48 H 4.611161 3.471377 4.882535 3.359588 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434651 6.429273 0.000000 9 N 9.178091 11.261154 7.633483 0.000000 10 C 1.321678 1.358174 5.728695 9.946119 0.000000 11 C 2.204004 1.321411 5.667076 11.340670 2.086282 12 C 2.432035 3.602659 3.376797 10.053735 3.471244 13 C 3.301941 4.417499 2.973571 10.018738 4.295437 14 C 4.608445 5.901380 2.478528 10.053491 5.729353 15 C 5.741659 6.939644 3.172837 10.364793 6.787842 16 C 4.703140 6.428529 1.304543 8.894709 5.976555 17 C 6.014581 8.032202 2.306601 7.760989 7.330970 18 C 5.229330 7.360727 1.378566 6.863256 6.534606 19 C 8.242615 10.384630 6.487646 1.162970 9.095877 20 C 5.618649 7.859335 2.462813 5.393771 6.839202 21 C 6.527140 8.782905 3.732504 4.832394 7.702832 22 C 7.254031 9.505578 4.877744 3.510052 8.320549 23 C 7.185694 9.394224 5.090325 2.592351 8.158662 24 C 6.367251 8.532814 4.251913 3.511815 7.342846 25 C 5.532775 7.727634 2.870869 4.834555 6.643146 26 C 4.040232 4.387075 4.430798 11.355585 4.673329 27 C 4.418613 4.497348 5.187959 11.523990 4.802090 28 C 5.508334 5.082051 6.537528 12.838382 5.656930 29 C 6.200753 5.544852 7.212197 13.928793 6.332935 30 C 5.938004 5.451334 6.692971 13.799930 6.235322 31 C 4.926529 4.892787 5.367635 12.579617 5.455470 32 H 2.100652 2.150704 6.345832 9.643940 1.081798 33 H 3.232811 2.148434 6.164833 12.287104 3.146260 34 H 3.236936 5.018444 1.923269 8.170297 4.374822 35 H 5.085782 6.138602 3.322420 10.949545 6.146259 36 H 6.883009 8.920790 3.350368 7.716597 8.183116 37 H 6.890731 9.102545 4.073083 5.635880 8.091152 38 H 8.082453 10.314798 5.836249 3.491381 9.116786 39 H 6.632093 8.682414 4.891997 3.495051 7.487184 40 H 5.126844 7.214380 2.524147 5.648954 6.214511 41 H 4.205645 4.556724 4.930909 10.716225 4.600333 42 H 7.149785 6.273209 8.285407 14.930587 7.160748 43 H 6.734092 6.123884 7.453805 14.712532 7.004732 44 H 3.259345 3.960026 4.091320 10.986359 4.117526 45 H 2.515484 4.185657 2.765597 9.230708 3.745522 46 H 5.641787 6.968397 2.991344 9.638837 6.671274 47 H 6.638334 7.928664 3.469657 10.542118 7.746927 48 H 6.090854 6.953586 4.180227 11.327956 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798899 2.545023 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211728 4.789071 4.819101 3.915589 4.673555 18 C 6.672462 4.387710 4.272790 3.671321 4.347496 19 C 10.377978 8.975832 8.934457 8.921989 9.263417 20 C 7.387292 5.369418 5.286385 4.934340 5.478747 21 C 8.374908 6.411913 6.531480 6.147082 6.769745 22 C 9.255047 7.492907 7.598803 7.345472 7.885327 23 C 9.259112 7.685873 7.634349 7.544826 7.934186 24 C 8.374584 6.841802 6.603040 6.599903 6.872071 25 C 7.397434 5.642480 5.347171 5.237726 5.561893 26 C 3.316192 2.517892 1.524981 2.537841 2.998737 27 C 3.735553 3.585940 2.534092 3.623079 3.665547 28 C 4.403928 4.727780 3.809470 4.770806 4.657940 29 C 4.715022 5.087901 4.353908 5.125969 5.096590 30 C 4.383789 4.399083 3.851565 4.424419 4.637556 31 C 3.688589 3.113798 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221279 6.632456 7.638493 33 H 1.081084 2.861280 3.589944 4.875654 5.919119 34 H 4.381078 2.658091 1.923804 2.480357 3.077306 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130264 5.747213 5.878398 4.951788 5.672668 37 H 8.615804 6.563389 6.822485 6.313266 7.047941 38 H 10.091298 8.353789 8.560465 8.276658 8.864346 39 H 8.625357 7.299626 6.944808 7.075906 7.213844 40 H 6.849602 5.155450 4.630759 4.613394 4.789709 41 H 4.018557 3.824976 2.724823 3.863037 3.818559 42 H 5.547993 6.136045 5.437770 6.176809 6.060449 43 H 5.032423 5.080069 4.700885 5.099366 5.350146 44 H 2.725448 1.091295 2.189207 2.816851 4.227865 45 H 3.301903 1.091380 2.177688 2.730017 4.176174 46 H 6.076295 4.224452 2.785717 2.169520 1.092367 47 H 6.848959 4.712429 3.515193 2.172167 1.093082 48 H 5.880664 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722939 3.029349 2.503056 3.718134 1.402963 22 C 5.979394 4.406941 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544712 4.944163 3.764459 2.453139 2.424959 25 C 4.161023 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299709 6.767794 27 C 4.873460 7.239191 6.556105 10.533278 7.373755 28 C 6.128308 8.532100 7.909045 11.868540 8.753722 29 C 6.579228 8.992131 8.556429 12.919286 9.552186 30 C 5.874460 8.221718 7.968682 12.739383 9.100332 31 C 4.532894 6.859826 6.616179 11.498363 7.771879 32 H 6.759463 7.926034 7.041831 8.887168 7.135284 33 H 5.733876 7.630306 7.224160 11.294908 8.086363 34 H 2.436318 4.187177 3.172124 7.107404 3.783535 35 H 2.119182 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829348 2.742435 2.729793 4.583557 2.162950 38 H 6.867242 5.070627 4.648817 2.674285 3.408243 39 H 6.186753 5.883230 4.633996 2.675818 3.408380 40 H 3.782284 4.034057 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782625 8.670870 13.633834 9.877284 44 H 3.386224 5.145633 5.014331 9.892374 6.135872 45 H 2.552527 3.923291 3.538368 8.138939 4.486236 46 H 2.767248 4.799247 4.189985 8.574625 5.085812 47 H 2.690991 4.482872 4.394821 9.432146 5.580340 48 H 3.436270 5.707380 5.404078 10.242597 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040305 9.082607 9.038868 7.930651 6.719307 27 C 8.705477 9.614352 9.370982 8.149444 7.063844 28 C 10.088797 10.997935 10.730239 9.486761 8.425420 29 C 10.851029 11.859853 11.718469 10.529481 9.386762 30 C 10.333772 11.442494 11.463919 10.369436 9.137854 31 C 8.979640 10.112103 10.194822 9.152676 7.889547 32 H 7.905836 8.355949 8.091670 7.332396 6.823920 33 H 9.102275 10.066508 10.126403 9.223652 8.166951 34 H 5.112901 6.007125 5.854245 4.737399 3.545479 35 H 6.804311 8.074514 8.404142 7.546729 6.171441 36 H 2.932479 4.252813 5.275413 5.287554 4.290686 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257023 9.051282 8.676759 7.403515 6.419207 42 H 11.928318 12.926143 12.755882 11.546288 10.425408 43 H 11.064434 12.225364 12.329760 11.281028 10.016768 44 H 7.100257 8.259314 8.573404 7.796342 6.559605 45 H 5.426230 6.528727 6.830078 6.111413 4.920030 46 H 6.442871 7.429716 7.308381 6.150474 4.920324 47 H 6.778474 7.934053 8.088423 7.122535 5.810879 48 H 7.832884 8.935620 8.935809 7.822515 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645138 5.637831 6.466860 7.232463 7.238926 33 H 3.156604 3.668825 4.082593 4.086013 3.621145 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042398 5.000502 5.057351 4.104270 36 H 7.302354 8.315329 9.603055 10.032399 9.217268 37 H 8.342495 9.148865 10.519235 11.167798 10.526115 38 H 10.060732 10.638012 12.023851 12.856400 12.392952 39 H 8.154345 8.188470 9.471583 10.606709 10.588450 40 H 5.900448 6.128581 7.467377 8.477604 8.320625 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928001 4.985123 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654298 4.734718 5.439764 5.222876 47 H 4.008386 4.727609 5.639639 5.960341 5.406269 48 H 2.666759 3.192204 3.928293 4.235702 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495175 0.000000 33 H 3.120133 4.161997 0.000000 34 H 4.435994 5.005963 4.958722 0.000000 35 H 2.832798 7.123843 4.789519 3.483054 0.000000 36 H 7.857477 8.727987 8.554361 5.229405 5.206396 37 H 9.148636 8.359702 9.279062 5.640872 6.817424 38 H 11.046518 9.108860 10.906943 7.030412 8.943293 39 H 9.448886 7.389516 9.498224 5.025208 8.085035 40 H 7.131741 6.464357 7.579238 2.761416 5.629915 41 H 3.369445 5.293508 4.221845 3.170550 4.522595 42 H 3.390731 8.017087 4.853212 6.933335 6.064455 43 H 2.136241 8.028735 4.130992 6.557885 4.576312 44 H 2.806421 5.154478 2.687444 3.641701 2.564516 45 H 4.106435 4.594263 3.791865 2.555333 3.019864 46 H 4.248285 7.414987 6.252109 2.655725 3.062789 47 H 4.428776 8.594208 6.840468 3.887188 2.514401 48 H 3.065555 7.890626 5.742567 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313398 0.000000 38 H 4.713308 2.457659 0.000000 39 H 6.301540 4.959275 4.305051 0.000000 40 H 4.762320 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811219 10.096635 7.340864 5.439250 42 H 11.095207 12.250945 13.928011 11.582107 9.495984 43 H 9.728922 11.173603 13.144615 11.552251 9.241148 44 H 6.036961 7.111153 9.066935 8.311475 6.116842 45 H 4.829006 5.526293 7.347042 6.683721 4.608220 46 H 5.810306 6.879182 8.455278 6.376671 4.040568 47 H 5.373034 6.965483 8.863750 7.540659 5.153448 48 H 6.703477 8.112978 9.925162 8.087683 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985222 4.530357 0.000000 45 H 4.567437 7.199675 6.085393 1.772528 0.000000 46 H 3.495122 6.394538 6.057685 4.767562 4.406540 47 H 4.897047 6.874100 5.985670 4.912791 4.822187 48 H 3.556628 5.132391 4.544117 4.416971 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586007829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000030 -0.000006 0.000010 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1158. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000062 -0.000000051 -0.000000126 2 9 0.000000174 0.000000568 0.000000320 3 9 0.000000227 0.000000905 0.000000210 4 8 0.000000111 0.000000148 -0.000000283 5 7 0.000000025 -0.000000078 0.000000341 6 7 0.000000121 0.000000025 0.000000791 7 7 0.000000034 0.000000143 0.000000993 8 7 -0.000000145 -0.000000013 -0.000000313 9 7 -0.000000470 -0.000001226 -0.000000686 10 6 0.000000289 -0.000000341 0.000000356 11 6 0.000000297 0.000000236 0.000000770 12 6 0.000000161 -0.000000019 0.000000265 13 6 0.000000089 0.000000353 0.000000147 14 6 0.000000087 0.000000165 -0.000000098 15 6 -0.000000018 0.000000400 -0.000000277 16 6 -0.000000010 -0.000000127 -0.000000226 17 6 -0.000000185 -0.000000340 -0.000000419 18 6 -0.000000164 -0.000000436 -0.000000102 19 6 -0.000000183 -0.000001316 -0.000000431 20 6 -0.000000179 -0.000000533 -0.000000355 21 6 -0.000000300 -0.000000770 -0.000000508 22 6 -0.000000320 -0.000000943 -0.000000487 23 6 -0.000000393 -0.000000879 -0.000000470 24 6 -0.000000332 -0.000000675 -0.000000651 25 6 -0.000000206 -0.000000527 -0.000000408 26 6 0.000000198 0.000000490 0.000000198 27 6 0.000000205 0.000000557 0.000000138 28 6 0.000000159 0.000000816 0.000000250 29 6 0.000000332 0.000000971 0.000000351 30 6 0.000000282 0.000000859 0.000000375 31 6 0.000000114 0.000000683 0.000000215 32 1 0.000000085 -0.000000264 0.000000715 33 1 0.000000221 0.000000322 0.000000738 34 1 -0.000000095 -0.000000074 0.000000188 35 1 0.000000085 0.000000400 -0.000000015 36 1 -0.000000150 -0.000000516 -0.000000353 37 1 -0.000000241 -0.000000807 -0.000000349 38 1 -0.000000337 -0.000001156 -0.000000444 39 1 -0.000000239 -0.000000706 -0.000000516 40 1 -0.000000176 -0.000000368 -0.000000413 41 1 0.000000110 0.000000479 0.000000105 42 1 0.000000334 0.000001123 0.000000426 43 1 0.000000299 0.000000977 0.000000459 44 1 0.000000125 0.000000170 0.000000363 45 1 0.000000001 -0.000000047 0.000000324 46 1 -0.000000009 0.000000378 -0.000000392 47 1 -0.000000019 0.000000421 -0.000000456 48 1 0.000000067 0.000000625 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001316 RMS 0.000000450 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 0.000000050 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= 1.59D-11 DEPred=-1.50D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00223 0.00257 0.00293 0.00390 0.00441 Eigenvalues --- 0.00809 0.00947 0.01335 0.01435 0.01626 Eigenvalues --- 0.01794 0.01893 0.02040 0.02060 0.02067 Eigenvalues --- 0.02129 0.02140 0.02162 0.02175 0.02184 Eigenvalues --- 0.02192 0.02202 0.02212 0.02225 0.02230 Eigenvalues --- 0.02238 0.02256 0.02262 0.02291 0.02402 Eigenvalues --- 0.02443 0.02488 0.03092 0.04515 0.04668 Eigenvalues --- 0.04839 0.05184 0.05462 0.05553 0.05585 Eigenvalues --- 0.05705 0.05947 0.06184 0.06663 0.07184 Eigenvalues --- 0.07383 0.08430 0.08734 0.09762 0.12577 Eigenvalues --- 0.15086 0.15327 0.15830 0.15881 0.15936 Eigenvalues --- 0.15995 0.16001 0.16004 0.16011 0.16013 Eigenvalues --- 0.16022 0.16080 0.16144 0.16909 0.18676 Eigenvalues --- 0.19169 0.19321 0.20669 0.21726 0.22033 Eigenvalues --- 0.22318 0.22576 0.22935 0.23342 0.23704 Eigenvalues --- 0.24079 0.24432 0.24702 0.24833 0.24960 Eigenvalues --- 0.25058 0.25152 0.25547 0.25823 0.26936 Eigenvalues --- 0.27473 0.28557 0.29314 0.29533 0.30917 Eigenvalues --- 0.32436 0.33665 0.34381 0.34446 0.34541 Eigenvalues --- 0.34610 0.34688 0.34787 0.34852 0.35331 Eigenvalues --- 0.35414 0.35452 0.35465 0.35495 0.35500 Eigenvalues --- 0.35706 0.35909 0.35965 0.36470 0.36772 Eigenvalues --- 0.39132 0.40269 0.40899 0.41761 0.42312 Eigenvalues --- 0.43053 0.44020 0.45354 0.45485 0.46546 Eigenvalues --- 0.46737 0.46834 0.46949 0.47509 0.47564 Eigenvalues --- 0.47988 0.48213 0.49822 0.51446 0.51758 Eigenvalues --- 0.52431 0.53824 0.54237 0.56151 0.59117 Eigenvalues --- 0.62611 0.67469 1.25885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.40860774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22596414D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.522168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977252 6.694371 2 9 0 -2.005374 10.811605 2.790466 3 9 0 2.380433 9.362869 -0.051218 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112906 11.207001 5.095352 6 7 0 2.111530 10.935101 5.962639 7 7 0 2.702779 12.624643 4.577917 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763370 4.203116 11.978397 10 6 0 3.037979 11.809911 5.611595 11 6 0 1.483546 12.211766 4.279370 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340586 4.375884 15 6 0 -1.363104 7.114363 3.453560 16 6 0 -1.472198 7.893352 5.806943 17 6 0 -2.182723 7.278568 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109180 6.369129 10.064296 22 6 0 0.820815 5.793661 10.914439 23 6 0 2.016783 5.278592 10.393129 24 6 0 2.266412 5.349671 9.015733 25 6 0 1.326837 5.924515 8.174055 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293246 9.720939 0.652487 29 6 0 0.324972 10.502241 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987972 11.865142 6.126132 33 1 0 0.841859 12.607241 3.504398 34 1 0 0.914044 7.995901 5.326338 35 1 0 -2.211644 8.972411 4.139674 36 1 0 -2.732898 7.070636 8.958192 37 1 0 -1.018897 6.784580 10.485370 38 1 0 0.632237 5.747699 11.981608 39 1 0 3.191800 4.952171 8.612746 40 1 0 1.515698 5.973301 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446206 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358735 44 1 0 -0.939517 11.090519 4.826721 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479547 6.497707 3.633356 47 1 0 -2.255033 6.509365 3.635956 48 1 0 -1.366242 7.421428 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441763 3.897756 5.612008 2.845487 0.000000 6 N 5.920274 5.198733 6.221793 3.090979 1.350321 7 N 7.628555 5.352457 5.672035 4.495792 2.192064 8 N 2.556261 5.270059 7.413333 2.768833 4.376027 9 N 9.350309 12.703094 13.162340 9.025008 10.171316 10 C 7.203510 5.864365 6.203856 4.066309 2.082285 11 C 6.599077 4.043494 5.260667 3.805924 1.346386 12 C 4.088015 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599404 2.959282 5.057252 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984416 5.918960 18 C 2.543650 6.355798 8.782930 4.081286 5.337500 19 C 8.190296 11.585779 12.261008 7.989886 9.170519 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731537 10.839016 6.081961 7.041938 22 C 6.074956 9.958214 11.636893 6.969665 7.953071 23 C 6.765799 10.227046 11.220426 6.775630 8.001842 24 C 6.297188 9.318521 9.916066 5.618731 7.142008 25 C 4.981780 7.998144 8.977053 4.480376 6.117911 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985890 6.939510 6.856034 4.792245 3.124366 33 H 6.789738 3.441038 5.053273 4.292476 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250171 10.609899 6.048348 6.842606 37 H 4.424842 8.740802 11.367617 6.583217 7.290726 38 H 6.772132 10.820223 12.685210 7.990763 8.800883 39 H 7.122528 9.759227 9.755862 5.806816 7.471061 40 H 4.925247 7.378643 7.967745 3.632137 5.621638 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133620 43 H 7.366596 2.555098 4.509434 5.767361 5.456923 44 H 4.157020 2.315205 6.148263 3.360971 2.073203 45 H 3.491417 3.841731 6.773302 2.726982 2.042217 46 H 4.211115 4.652776 5.474005 2.623819 5.181775 47 H 3.465809 4.391634 6.574594 3.942370 5.961597 48 H 4.611165 3.471378 4.882540 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434658 6.429284 0.000000 9 N 9.178101 11.261175 7.633483 0.000000 10 C 1.321678 1.358174 5.728706 9.946140 0.000000 11 C 2.204004 1.321411 5.667082 11.340683 2.086282 12 C 2.432036 3.602659 3.376793 10.053731 3.471245 13 C 3.301936 4.417506 2.973570 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014587 8.032199 2.306602 7.760988 7.330974 18 C 5.229336 7.360731 1.378566 6.863255 6.534615 19 C 8.242625 10.384650 6.487646 1.162970 9.095896 20 C 5.618656 7.859343 2.462813 5.393770 6.839213 21 C 6.527116 8.782877 3.732500 4.832395 7.702809 22 C 7.254011 9.505557 4.877741 3.510052 8.320531 23 C 7.185703 9.394241 5.090325 2.592351 8.158679 24 C 6.367291 8.532868 4.251916 3.511815 7.342900 25 C 5.532819 7.727687 2.870874 4.834555 6.643200 26 C 4.040218 4.387078 4.430798 11.355586 4.673320 27 C 4.418593 4.497356 5.187960 11.523993 4.802076 28 C 5.508311 5.082055 6.537529 12.838384 5.656911 29 C 6.200733 5.544848 7.212198 13.928794 6.332915 30 C 5.937989 5.451326 6.692971 13.799930 6.235305 31 C 4.926518 4.892782 5.367633 12.579617 5.455458 32 H 2.100652 2.150704 6.345845 9.643967 1.081798 33 H 3.232811 2.148434 6.164838 12.287115 3.146260 34 H 3.236935 5.018462 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883016 8.920784 3.350368 7.716593 8.183120 37 H 6.890682 9.102484 4.073075 5.635882 8.091099 38 H 8.082416 10.314754 5.836244 3.491381 9.116748 39 H 6.632156 8.682500 4.892003 3.495051 7.487267 40 H 5.126920 7.214470 2.524155 5.648955 6.214600 41 H 4.205623 4.556739 4.930912 10.716228 4.600322 42 H 7.149764 6.273204 8.285407 14.930589 7.160726 43 H 6.734079 6.123872 7.453804 14.712531 7.004715 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185657 2.765594 9.230701 3.745526 46 H 5.641782 6.968411 2.991344 9.638838 6.671277 47 H 6.638333 7.928671 3.469657 10.542119 7.746929 48 H 6.090847 6.953593 4.180227 11.327957 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481359 17 C 7.211718 4.789062 4.819098 3.915589 4.673559 18 C 6.672461 4.387702 4.272787 3.671321 4.347498 19 C 10.377989 8.975827 8.934456 8.921989 9.263418 20 C 7.387294 5.369410 5.286382 4.934339 5.478748 21 C 8.374876 6.411882 6.531463 6.147077 6.769751 22 C 9.255022 7.492881 7.598789 7.345468 7.885333 23 C 9.259120 7.685867 7.634347 7.544825 7.934187 24 C 8.374626 6.841819 6.603052 6.599907 6.872067 25 C 7.397477 5.642499 5.347184 5.237730 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125970 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688589 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589960 4.875659 5.919135 34 H 4.381095 2.658090 1.923804 2.480358 3.077306 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130252 5.747204 5.878396 4.951789 5.672673 37 H 8.615742 6.563338 6.822456 6.313256 7.047950 38 H 10.091253 8.353750 8.560444 8.276652 8.864354 39 H 8.625428 7.299658 6.944830 7.075913 7.213836 40 H 6.849680 5.155493 4.630790 4.613402 4.789698 41 H 4.018580 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032418 5.080070 4.700885 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176174 46 H 6.076310 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299709 6.767792 27 C 4.873462 7.239191 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992130 8.556429 12.919287 9.552185 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859822 6.616176 11.498362 7.771876 32 H 6.759471 7.926044 7.041843 8.887194 7.135300 33 H 5.733875 7.630290 7.224154 11.294917 8.086361 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386217 5.145619 5.014320 9.892367 6.135861 45 H 2.552526 3.923282 3.538360 8.138932 4.486227 46 H 2.767248 4.799252 4.189988 8.574626 5.085814 47 H 2.690992 4.482878 4.394825 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082594 9.038867 7.930664 6.719321 27 C 8.705464 9.614341 9.370983 8.149458 7.063859 28 C 10.088784 10.997925 10.730241 9.486776 8.425435 29 C 10.851016 11.859841 11.718470 10.529495 9.386776 30 C 10.333757 11.442481 11.463918 10.369447 9.137867 31 C 8.979624 10.112089 10.194820 9.152687 7.889559 32 H 7.905818 8.355935 8.091694 7.332457 6.823979 33 H 9.102240 10.066480 10.126409 9.223691 8.166990 34 H 5.112887 6.007114 5.854244 4.737411 3.545495 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932486 4.252816 5.275409 5.287545 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676762 7.403531 6.419224 42 H 11.928305 12.926131 12.755883 11.546301 10.425422 43 H 11.064418 12.225350 12.329758 11.281039 10.016779 44 H 7.100224 8.259285 8.573396 7.796354 6.559620 45 H 5.426195 6.528697 6.830070 6.111427 4.920049 46 H 6.442879 7.429723 7.308382 6.150469 4.920317 47 H 6.778488 7.934065 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466834 7.232437 7.238905 33 H 3.156628 3.668863 4.082632 4.086042 3.621159 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603055 10.032398 9.217266 37 H 8.342468 9.148840 10.519211 11.167772 10.526087 38 H 10.060711 10.637994 12.023833 12.856381 12.392931 39 H 8.154368 8.188496 9.471609 10.606733 10.588472 40 H 5.900477 6.128613 7.467407 8.477632 8.320650 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654302 4.734723 5.439767 5.222878 47 H 4.008388 4.727613 5.639643 5.960344 5.406270 48 H 2.666761 3.192207 3.928297 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005969 4.958743 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857474 8.727998 8.554341 5.229404 5.206397 37 H 9.148607 8.359654 9.278996 5.640849 6.817412 38 H 11.046497 9.108824 10.906895 7.030395 8.943285 39 H 9.448908 7.389608 9.498291 5.025230 8.085042 40 H 7.131766 6.464450 7.579311 2.761454 5.629924 41 H 3.369445 5.293489 4.221886 3.170551 4.522595 42 H 3.390731 8.017058 4.853240 6.933336 6.064454 43 H 2.136240 8.028715 4.130997 6.557885 4.576310 44 H 2.806423 5.154479 2.687430 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019867 46 H 4.248286 7.414986 6.252132 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890620 5.742586 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313418 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301529 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811196 10.096619 7.340892 5.439285 42 H 11.095206 12.250920 13.927992 11.582131 9.496011 43 H 9.728919 11.173575 13.144594 11.552273 9.241171 44 H 6.036947 7.111099 9.066893 8.311503 6.116878 45 H 4.828997 5.526237 7.347001 6.683750 4.608262 46 H 5.810311 6.879193 8.455288 6.376661 4.040552 47 H 5.373042 6.965505 8.863768 7.540642 5.153423 48 H 6.703481 8.112983 9.925168 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394542 6.057687 4.767559 4.406539 47 H 4.897052 6.874103 5.985670 4.912787 4.822188 48 H 3.556632 5.132395 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583901978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000031 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1365 734. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000135 -0.000000094 -0.000000161 2 9 0.000000219 0.000000578 0.000000288 3 9 0.000000273 0.000000875 0.000000187 4 8 0.000000034 0.000000134 -0.000000019 5 7 0.000000318 0.000000046 0.000000752 6 7 -0.000000082 -0.000000074 0.000000265 7 7 0.000000464 0.000000239 0.000000677 8 7 -0.000000173 -0.000000128 -0.000000276 9 7 -0.000000470 -0.000001268 -0.000000687 10 6 -0.000000013 -0.000000321 0.000000891 11 6 -0.000000105 -0.000000105 0.000000675 12 6 0.000000210 0.000000188 0.000000322 13 6 0.000000061 0.000000311 0.000000044 14 6 -0.000000013 0.000000166 -0.000000124 15 6 0.000000016 0.000000466 -0.000000300 16 6 0.000000136 -0.000000023 -0.000000055 17 6 -0.000000158 -0.000000331 -0.000000324 18 6 -0.000000061 -0.000000334 -0.000000398 19 6 -0.000000209 -0.000001209 -0.000000447 20 6 -0.000000222 -0.000000554 -0.000000421 21 6 -0.000000262 -0.000000800 -0.000000405 22 6 -0.000000388 -0.000000972 -0.000000446 23 6 -0.000000363 -0.000000922 -0.000000544 24 6 -0.000000238 -0.000000684 -0.000000553 25 6 -0.000000244 -0.000000476 -0.000000452 26 6 0.000000185 0.000000475 0.000000152 27 6 0.000000092 0.000000594 0.000000240 28 6 0.000000199 0.000000807 0.000000284 29 6 0.000000309 0.000000954 0.000000317 30 6 0.000000207 0.000000888 0.000000438 31 6 0.000000222 0.000000602 0.000000313 32 1 0.000000158 -0.000000236 0.000000722 33 1 0.000000246 0.000000373 0.000000699 34 1 -0.000000012 -0.000000021 -0.000000026 35 1 0.000000080 0.000000334 0.000000000 36 1 -0.000000228 -0.000000497 -0.000000353 37 1 -0.000000261 -0.000000871 -0.000000345 38 1 -0.000000361 -0.000001190 -0.000000471 39 1 -0.000000235 -0.000000659 -0.000000525 40 1 -0.000000141 -0.000000329 -0.000000381 41 1 0.000000102 0.000000476 0.000000077 42 1 0.000000330 0.000001140 0.000000390 43 1 0.000000304 0.000000989 0.000000432 44 1 0.000000129 0.000000150 0.000000447 45 1 0.000000050 -0.000000074 0.000000197 46 1 -0.000000020 0.000000364 -0.000000388 47 1 -0.000000014 0.000000425 -0.000000457 48 1 0.000000062 0.000000604 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000052 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= -1.46D-11 DEPred=-1.52D-11 R= 9.56D-01 Trust test= 9.56D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00190 0.00246 0.00311 0.00385 0.00541 Eigenvalues --- 0.00809 0.00943 0.01320 0.01459 0.01627 Eigenvalues --- 0.01794 0.01893 0.02040 0.02061 0.02067 Eigenvalues --- 0.02129 0.02138 0.02163 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02226 0.02231 Eigenvalues --- 0.02239 0.02256 0.02263 0.02290 0.02405 Eigenvalues --- 0.02437 0.02488 0.03091 0.04520 0.04656 Eigenvalues --- 0.04879 0.05185 0.05453 0.05528 0.05558 Eigenvalues --- 0.05613 0.05943 0.06225 0.06651 0.07109 Eigenvalues --- 0.07364 0.08435 0.08764 0.09753 0.12610 Eigenvalues --- 0.15106 0.15351 0.15817 0.15913 0.15936 Eigenvalues --- 0.15995 0.16001 0.16004 0.16013 0.16014 Eigenvalues --- 0.16023 0.16082 0.16148 0.16931 0.18627 Eigenvalues --- 0.19186 0.19427 0.20716 0.21736 0.22018 Eigenvalues --- 0.22165 0.22576 0.22938 0.23355 0.23700 Eigenvalues --- 0.24087 0.24464 0.24698 0.24836 0.24959 Eigenvalues --- 0.25059 0.25155 0.25564 0.25828 0.26961 Eigenvalues --- 0.27507 0.28594 0.29317 0.29600 0.30933 Eigenvalues --- 0.32431 0.33666 0.34392 0.34447 0.34540 Eigenvalues --- 0.34622 0.34679 0.34784 0.34868 0.35331 Eigenvalues --- 0.35414 0.35453 0.35465 0.35494 0.35501 Eigenvalues --- 0.35705 0.35913 0.35966 0.36480 0.36791 Eigenvalues --- 0.39117 0.40299 0.41012 0.41795 0.42313 Eigenvalues --- 0.43086 0.43958 0.45379 0.45501 0.46532 Eigenvalues --- 0.46713 0.46823 0.47026 0.47515 0.47586 Eigenvalues --- 0.47982 0.48202 0.49871 0.51406 0.51876 Eigenvalues --- 0.52374 0.53807 0.54198 0.56138 0.59203 Eigenvalues --- 0.62825 0.67537 1.25938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.80607011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90196013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85702 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 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2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.156270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977257 6.694376 2 9 0 -2.005375 10.811613 2.790465 3 9 0 2.380418 9.362848 -0.051226 4 8 0 1.084752 8.431538 4.468650 5 7 0 1.112914 11.207001 5.095351 6 7 0 2.111519 10.935109 5.962661 7 7 0 2.702814 12.624609 4.577908 8 7 0 -0.487056 7.380685 6.491410 9 7 0 3.763376 4.203120 11.978393 10 6 0 3.037984 11.809900 5.611613 11 6 0 1.483581 12.211740 4.279349 12 6 0 -0.111176 10.438721 5.109421 13 6 0 -0.054421 9.196627 4.176824 14 6 0 -1.350911 8.340595 4.375889 15 6 0 -1.363112 7.114371 3.453567 16 6 0 -1.472199 7.893363 5.806949 17 6 0 -2.182724 7.278571 8.051760 18 6 0 -0.862546 7.032630 7.771375 19 6 0 2.980400 4.686037 11.266888 20 6 0 0.125103 6.437947 8.682747 21 6 0 -0.109204 6.369077 10.064291 22 6 0 0.820793 5.793609 10.914432 23 6 0 2.016787 5.278595 10.393128 24 6 0 2.266440 5.349728 9.015739 25 6 0 1.326862 5.924571 8.174063 26 6 0 0.065206 9.648516 2.725255 27 6 0 1.182081 9.293441 1.967003 28 6 0 1.293235 9.720926 0.652481 29 6 0 0.324962 10.502229 0.040645 30 6 0 -0.793889 10.863893 0.784486 31 6 0 -0.902681 10.436145 2.097901 32 1 0 3.987969 11.865132 6.126166 33 1 0 0.841913 12.607203 3.504355 34 1 0 0.914041 7.995909 5.326339 35 1 0 -2.211648 8.972421 4.139681 36 1 0 -2.732900 7.070640 8.958195 37 1 0 -1.018942 6.784483 10.485363 38 1 0 0.632195 5.747604 11.981596 39 1 0 3.191848 4.952271 8.612756 40 1 0 1.515742 5.973399 7.107568 41 1 0 1.958467 8.684671 2.413066 42 1 0 0.446194 10.817699 -0.989494 43 1 0 -1.583711 11.472969 0.358729 44 1 0 -0.939511 11.090536 4.826713 45 1 0 -0.259671 10.114543 6.140909 46 1 0 -0.479556 6.497713 3.633363 47 1 0 -2.255042 6.509375 3.635967 48 1 0 -1.366251 7.421433 2.404890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717247 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441768 3.897762 5.612015 2.845478 0.000000 6 N 5.920265 5.198740 6.221828 3.090985 1.350320 7 N 7.628562 5.352472 5.672028 4.495766 2.192064 8 N 2.556261 5.270063 7.413331 2.768833 4.376023 9 N 9.350311 12.703098 13.162336 9.025009 10.171311 10 C 7.203505 5.864377 6.203886 4.066302 2.082285 11 C 6.599090 4.043506 5.260644 3.805894 1.346386 12 C 4.088024 3.017382 5.830765 2.422729 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007960 5.879385 2.439124 3.847640 15 C 3.716400 3.810749 5.599397 2.959284 5.057250 16 C 1.738193 4.230797 7.163816 2.935758 4.262555 17 C 1.715143 6.339958 9.530208 4.984417 5.918965 18 C 2.543650 6.355804 8.782928 4.081288 5.337501 19 C 8.190298 11.585784 12.261005 7.989887 9.170515 20 C 3.983503 7.641131 9.482815 4.759616 6.048889 21 C 4.700518 8.731560 10.839029 6.081979 7.041977 22 C 6.074956 9.958234 11.636904 6.969681 7.953103 23 C 6.765801 10.227051 11.220423 6.775632 8.001839 24 C 6.297191 9.318510 9.916046 5.618715 7.141968 25 C 4.981783 7.998132 8.977032 4.480356 6.117868 26 C 5.265521 2.375785 3.626384 2.357951 3.023891 27 C 6.424480 3.625302 2.348207 2.647751 3.667841 28 C 7.594246 4.079387 1.343648 4.033501 4.688286 29 C 7.840135 3.617692 2.351921 4.946946 5.164070 30 C 6.926089 2.344010 3.609401 4.797781 4.726222 31 C 5.605757 1.355196 4.068102 3.686298 3.693446 32 H 7.985879 6.939522 6.856078 4.792244 3.124366 33 H 6.789762 3.441051 5.053216 4.292437 2.136650 34 H 4.112712 4.783496 5.739075 0.977008 3.225525 35 H 2.843149 2.290319 6.229222 3.356640 4.118175 36 H 2.449578 7.250177 10.609896 6.048349 6.842611 37 H 4.424840 8.740840 11.367644 6.583249 7.290796 38 H 6.772130 10.820252 12.685231 7.990787 8.800936 39 H 7.122531 9.759205 9.755828 5.806786 7.470993 40 H 4.925252 7.378615 7.967707 3.632091 5.621555 41 H 6.562390 4.514240 2.590502 2.247861 3.777798 42 H 8.873687 4.505365 2.595797 5.991065 6.133629 43 H 7.366600 2.555099 4.509434 5.767360 5.456932 44 H 4.157037 2.315204 6.148261 3.360970 2.073204 45 H 3.491422 3.841726 6.773304 2.726982 2.042216 46 H 4.211109 4.652778 5.473998 2.623822 5.181772 47 H 3.465801 4.391636 6.574587 3.942372 5.961595 48 H 4.611161 3.471378 4.882533 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434648 6.429270 0.000000 9 N 9.178090 11.261148 7.633484 0.000000 10 C 1.321677 1.358174 5.728691 9.946114 0.000000 11 C 2.204004 1.321411 5.667074 11.340668 2.086282 12 C 2.432035 3.602659 3.376799 10.053739 3.471244 13 C 3.301943 4.417497 2.973571 10.018740 4.295438 14 C 4.608445 5.901379 2.478528 10.053492 5.729353 15 C 5.741659 6.939642 3.172836 10.364793 6.787843 16 C 4.703137 6.428527 1.304543 8.894710 5.976551 17 C 6.014576 8.032201 2.306601 7.760990 7.330965 18 C 5.229326 7.360724 1.378566 6.863256 6.534601 19 C 8.242613 10.384625 6.487647 1.162970 9.095871 20 C 5.618646 7.859331 2.462813 5.393771 6.839197 21 C 6.527145 8.782911 3.732505 4.832395 7.702836 22 C 7.254035 9.505582 4.877745 3.510052 8.320551 23 C 7.185692 9.394219 5.090326 2.592351 8.158656 24 C 6.367241 8.532799 4.251912 3.511816 7.342831 25 C 5.532764 7.727618 2.870868 4.834555 6.643131 26 C 4.040237 4.387075 4.430799 11.355587 4.673334 27 C 4.418621 4.497348 5.187959 11.523992 4.802096 28 C 5.508342 5.082053 6.537527 12.838383 5.656938 29 C 6.200761 5.544857 7.212197 13.928794 6.332944 30 C 5.938010 5.451340 6.692972 13.799932 6.235330 31 C 4.926534 4.892791 5.367635 12.579619 5.455476 32 H 2.100653 2.150705 6.345827 9.643933 1.081798 33 H 3.232810 2.148434 6.164832 12.287102 3.146260 34 H 3.236936 5.018438 1.923269 8.170299 4.374819 35 H 5.085781 6.138604 3.322420 10.949546 6.146260 36 H 6.883004 8.920789 3.350368 7.716598 8.183111 37 H 6.890742 9.102559 4.073085 5.635881 8.091162 38 H 8.082462 10.314808 5.836250 3.491381 9.116794 39 H 6.632078 8.682391 4.891996 3.495052 7.487162 40 H 5.126824 7.214355 2.524144 5.648955 6.214487 41 H 4.205653 4.556721 4.930909 10.716226 4.600339 42 H 7.149794 6.273215 8.285406 14.930588 7.160758 43 H 6.734098 6.123892 7.453806 14.712533 7.004740 44 H 3.259344 3.960028 4.091324 10.986364 4.117526 45 H 2.515481 4.185657 2.765599 9.230713 3.745520 46 H 5.641789 6.968394 2.991342 9.638836 6.671274 47 H 6.638334 7.928662 3.469656 10.542118 7.746926 48 H 6.090856 6.953585 4.180226 11.327956 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386277 1.554270 0.000000 14 C 4.798898 2.545023 1.566302 0.000000 15 C 5.896504 3.919248 2.563506 1.534423 0.000000 16 C 5.451475 2.969474 2.523073 1.504214 2.481358 17 C 7.211729 4.789073 4.819101 3.915589 4.673553 18 C 6.672462 4.387712 4.272791 3.671321 4.347495 19 C 10.377976 8.975835 8.934459 8.921990 9.263417 20 C 7.387291 5.369421 5.286386 4.934340 5.478746 21 C 8.374916 6.411922 6.531485 6.147083 6.769743 22 C 9.255054 7.492916 7.598808 7.345473 7.885325 23 C 9.259110 7.685876 7.634351 7.544826 7.934186 24 C 8.374573 6.841800 6.603038 6.599903 6.872072 25 C 7.397422 5.642476 5.347168 5.237725 5.561894 26 C 3.316190 2.517892 1.524981 2.537841 2.998737 27 C 3.735548 3.585941 2.534092 3.623078 3.665546 28 C 4.403925 4.727781 3.809470 4.770806 4.657939 29 C 4.715023 5.087901 4.353908 5.125969 5.096589 30 C 4.383791 4.399083 3.851564 4.424418 4.637556 31 C 3.688590 3.113798 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861281 3.589939 4.875653 5.919115 34 H 4.381072 2.658092 1.923804 2.480356 3.077306 35 H 4.916036 2.739054 2.169165 1.093557 2.154789 36 H 8.130266 5.747214 5.878399 4.951788 5.672667 37 H 8.615820 6.563403 6.822492 6.313269 7.047939 38 H 10.091310 8.353800 8.560471 8.276659 8.864343 39 H 8.625339 7.299620 6.944804 7.075905 7.213845 40 H 6.849581 5.155440 4.630752 4.613392 4.789712 41 H 4.018550 3.824977 2.724823 3.863036 3.818557 42 H 5.547993 6.136045 5.437770 6.176809 6.060448 43 H 5.032427 5.080069 4.700884 5.099366 5.350146 44 H 2.725451 1.091295 2.189208 2.816853 4.227867 45 H 3.301904 1.091380 2.177688 2.730016 4.176173 46 H 6.076291 4.224452 2.785718 2.169521 1.092367 47 H 6.848957 4.712429 3.515193 2.172167 1.093082 48 H 5.880661 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371851 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722940 3.029348 2.503056 3.718134 1.402963 22 C 5.979394 4.406940 3.774601 2.452518 2.424783 23 C 6.327960 5.207476 4.270924 1.429381 2.801423 24 C 5.544712 4.944164 3.764459 2.453140 2.424959 25 C 4.161023 3.763704 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299711 6.767795 27 C 4.873460 7.239191 6.556104 10.533280 7.373755 28 C 6.128307 8.532099 7.909044 11.868541 8.753722 29 C 6.579228 8.992131 8.556429 12.919287 9.552186 30 C 5.874461 8.221719 7.968683 12.739384 9.100333 31 C 4.532894 6.859826 6.616180 11.498364 7.771880 32 H 6.759458 7.926027 7.041824 8.887161 7.135277 33 H 5.733877 7.630311 7.224161 11.294906 8.086364 34 H 2.436317 4.187177 3.172124 7.107406 3.783536 35 H 2.119182 4.263136 4.332674 9.804465 5.702930 36 H 3.492361 1.080534 2.215448 6.607435 2.940128 37 H 4.829349 2.742433 2.729793 4.583558 2.162950 38 H 6.867243 5.070626 4.648818 2.674286 3.408243 39 H 6.186752 5.883231 4.633996 2.675819 3.408380 40 H 3.782283 4.034059 2.686795 4.593742 2.151946 41 H 4.890203 7.135927 6.276849 9.768500 6.907814 42 H 7.643534 10.058872 9.632880 13.936943 10.622503 43 H 6.519901 8.782625 8.670871 13.633836 9.877285 44 H 3.386227 5.145637 5.014336 9.892379 6.135877 45 H 2.552527 3.923292 3.538371 8.138944 4.486240 46 H 2.767247 4.799245 4.189983 8.574624 5.085810 47 H 2.690991 4.482870 4.394820 9.432146 5.580339 48 H 3.436270 5.707379 5.404077 10.242596 6.527087 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040310 9.082611 9.038869 7.930649 6.719304 27 C 8.705480 9.614356 9.370982 8.149441 7.063840 28 C 10.088800 10.997938 10.730240 9.486758 8.425416 29 C 10.851033 11.859856 11.718470 10.529479 9.386759 30 C 10.333776 11.442499 11.463920 10.369433 9.137852 31 C 8.979644 10.112108 10.194823 9.152674 7.889544 32 H 7.905838 8.355949 8.091662 7.332379 6.823902 33 H 9.102285 10.066516 10.126402 9.223642 8.166940 34 H 5.112905 6.007129 5.854247 4.737397 3.545476 35 H 6.804313 8.074515 8.404143 7.546729 6.171441 36 H 2.932477 4.252812 5.275414 5.287556 4.290688 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257026 9.051286 8.676760 7.403512 6.419203 42 H 11.928322 12.926146 12.755882 11.546285 10.425405 43 H 11.064439 12.225368 12.329762 11.281026 10.016766 44 H 7.100268 8.259324 8.573409 7.796341 6.559603 45 H 5.426240 6.528736 6.830083 6.111411 4.920028 46 H 6.442867 7.429713 7.308379 6.150474 4.920325 47 H 6.778470 7.934049 8.088423 7.122537 5.810882 48 H 7.832882 8.935618 8.935808 7.822515 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645144 5.637840 6.466872 7.232475 7.238936 33 H 3.156597 3.668813 4.082581 4.086006 3.621142 34 H 3.196446 3.611173 4.996440 5.879389 5.636557 35 H 2.764375 4.042398 5.000502 5.057351 4.104271 36 H 7.302354 8.315328 9.603055 10.032399 9.217269 37 H 8.342502 9.148871 10.519241 11.167805 10.526122 38 H 10.060738 10.638017 12.023856 12.856406 12.392958 39 H 8.154340 8.188464 9.471577 10.606703 10.588445 40 H 5.900441 6.128574 7.467370 8.477598 8.320618 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051193 45 H 3.462574 4.491586 5.717455 6.140465 5.434903 46 H 3.324002 3.654298 4.734718 5.439764 5.222876 47 H 4.008385 4.727608 5.639638 5.960339 5.406268 48 H 2.666758 3.192202 3.928291 4.235701 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495181 0.000000 33 H 3.120131 4.161998 0.000000 34 H 4.435994 5.005961 4.958715 0.000000 35 H 2.832799 7.123844 4.789522 3.483054 0.000000 36 H 7.857478 8.727979 8.554367 5.229405 5.206395 37 H 9.148643 8.359710 9.279080 5.640879 6.817427 38 H 11.046524 9.108866 10.906956 7.030417 8.943295 39 H 9.448882 7.389491 9.498206 5.025204 8.085033 40 H 7.131734 6.464331 7.579218 2.761407 5.629913 41 H 3.369445 5.293517 4.221832 3.170549 4.522595 42 H 3.390731 8.017101 4.853205 6.933334 6.064455 43 H 2.136241 8.028744 4.130993 6.557885 4.576313 44 H 2.806421 5.154477 2.687449 3.641702 2.564519 45 H 4.106434 4.594260 3.791867 2.555334 3.019862 46 H 4.248285 7.414988 6.252104 2.655725 3.062789 47 H 4.428775 8.594208 6.840465 3.887188 2.514400 48 H 3.065555 7.890629 5.742562 3.750282 2.475835 36 37 38 39 40 36 H 0.000000 37 H 2.313392 0.000000 38 H 4.713305 2.457659 0.000000 39 H 6.301543 4.959275 4.305051 0.000000 40 H 4.762323 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811224 10.096640 7.340858 5.439242 42 H 11.095207 12.250952 13.928017 11.582101 9.495978 43 H 9.728923 11.173611 13.144622 11.552247 9.241142 44 H 6.036966 7.111169 9.066948 8.311470 6.116834 45 H 4.829007 5.526308 7.347055 6.683716 4.608210 46 H 5.810304 6.879178 8.455274 6.376672 4.040572 47 H 5.373032 6.965477 8.863745 7.540664 5.153455 48 H 6.703476 8.112976 9.925160 8.087683 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985222 4.530356 0.000000 45 H 4.567438 7.199675 6.085392 1.772528 0.000000 46 H 3.495122 6.394537 6.057686 4.767564 4.406540 47 H 4.897046 6.874098 5.985669 4.912793 4.822186 48 H 3.556626 5.132390 4.544117 4.416972 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586029438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000040 -0.000005 0.000011 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2587. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000026 -0.000000054 -0.000000034 2 9 0.000000186 0.000000561 0.000000331 3 9 0.000000217 0.000000914 0.000000210 4 8 0.000000180 0.000000137 -0.000000461 5 7 -0.000000025 -0.000000046 0.000000221 6 7 0.000000162 0.000000047 0.000001041 7 7 -0.000000152 0.000000154 0.000001043 8 7 -0.000000119 0.000000016 -0.000000341 9 7 -0.000000467 -0.000001218 -0.000000680 10 6 0.000000372 -0.000000407 0.000000161 11 6 0.000000419 0.000000311 0.000000780 12 6 0.000000188 -0.000000093 0.000000200 13 6 0.000000104 0.000000393 0.000000172 14 6 0.000000117 0.000000054 -0.000000123 15 6 -0.000000039 0.000000425 -0.000000245 16 6 -0.000000075 -0.000000134 -0.000000299 17 6 -0.000000193 -0.000000331 -0.000000514 18 6 -0.000000200 -0.000000472 0.000000109 19 6 -0.000000245 -0.000001295 -0.000000501 20 6 -0.000000163 -0.000000515 -0.000000390 21 6 -0.000000282 -0.000000770 -0.000000566 22 6 -0.000000237 -0.000000974 -0.000000520 23 6 -0.000000428 -0.000000855 -0.000000459 24 6 -0.000000373 -0.000000662 -0.000000622 25 6 -0.000000212 -0.000000540 -0.000000338 26 6 0.000000217 0.000000497 0.000000220 27 6 0.000000276 0.000000530 0.000000093 28 6 0.000000105 0.000000842 0.000000221 29 6 0.000000386 0.000000965 0.000000361 30 6 0.000000297 0.000000851 0.000000382 31 6 -0.000000003 0.000000732 0.000000144 32 1 0.000000070 -0.000000269 0.000000715 33 1 0.000000240 0.000000304 0.000000785 34 1 -0.000000138 -0.000000133 0.000000375 35 1 0.000000093 0.000000448 -0.000000016 36 1 -0.000000141 -0.000000533 -0.000000362 37 1 -0.000000241 -0.000000800 -0.000000331 38 1 -0.000000330 -0.000001150 -0.000000451 39 1 -0.000000249 -0.000000710 -0.000000504 40 1 -0.000000162 -0.000000386 -0.000000434 41 1 0.000000099 0.000000481 0.000000120 42 1 0.000000336 0.000001115 0.000000443 43 1 0.000000300 0.000000972 0.000000464 44 1 0.000000103 0.000000181 0.000000344 45 1 -0.000000030 -0.000000028 0.000000378 46 1 0.000000009 0.000000387 -0.000000391 47 1 -0.000000014 0.000000421 -0.000000460 48 1 0.000000069 0.000000639 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001295 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000076 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= 3.37D-11 DEPred=-2.16D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00217 0.00260 0.00292 0.00389 0.00443 Eigenvalues --- 0.00809 0.00948 0.01338 0.01441 0.01628 Eigenvalues --- 0.01794 0.01894 0.02040 0.02060 0.02067 Eigenvalues --- 0.02129 0.02141 0.02160 0.02174 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02226 0.02231 Eigenvalues --- 0.02241 0.02256 0.02262 0.02291 0.02402 Eigenvalues --- 0.02447 0.02488 0.03091 0.04514 0.04666 Eigenvalues --- 0.04837 0.05182 0.05461 0.05553 0.05584 Eigenvalues --- 0.05717 0.05958 0.06188 0.06669 0.07212 Eigenvalues --- 0.07373 0.08428 0.08741 0.09761 0.12568 Eigenvalues --- 0.15083 0.15306 0.15843 0.15885 0.15934 Eigenvalues --- 0.15995 0.16001 0.16004 0.16013 0.16013 Eigenvalues --- 0.16022 0.16086 0.16140 0.16887 0.18667 Eigenvalues --- 0.19197 0.19303 0.20693 0.21705 0.22034 Eigenvalues --- 0.22305 0.22563 0.22932 0.23341 0.23701 Eigenvalues --- 0.24077 0.24437 0.24692 0.24823 0.24957 Eigenvalues --- 0.25053 0.25155 0.25570 0.25820 0.26939 Eigenvalues --- 0.27432 0.28566 0.29320 0.29566 0.30940 Eigenvalues --- 0.32467 0.33633 0.34358 0.34447 0.34539 Eigenvalues --- 0.34607 0.34691 0.34759 0.34813 0.35331 Eigenvalues --- 0.35414 0.35453 0.35465 0.35495 0.35500 Eigenvalues --- 0.35709 0.35909 0.35967 0.36458 0.36707 Eigenvalues --- 0.39151 0.40269 0.40983 0.41810 0.42309 Eigenvalues --- 0.43048 0.44039 0.45339 0.45470 0.46544 Eigenvalues --- 0.46712 0.46826 0.46957 0.47484 0.47563 Eigenvalues --- 0.47986 0.48234 0.49680 0.51389 0.51812 Eigenvalues --- 0.52461 0.53860 0.54192 0.56145 0.59117 Eigenvalues --- 0.62655 0.67329 1.25935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.15969271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17243953D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10954 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85702 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15930 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00001 0.00001 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00001 -0.00001 1.26254 D6 -0.84225 0.00000 0.00000 -0.00001 -0.00001 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00001 -0.00001 -2.94040 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 0.00000 0.00000 -0.00001 -0.00001 0.03941 D14 -1.56876 0.00000 0.00000 0.00002 0.00002 -1.56874 D15 2.56796 0.00000 0.00000 0.00003 0.00003 2.56798 D16 0.52848 0.00000 0.00000 0.00003 0.00003 0.52850 D17 1.53699 0.00000 0.00000 0.00003 0.00003 1.53702 D18 -0.60948 0.00000 0.00000 0.00003 0.00003 -0.60944 D19 -2.64896 0.00000 0.00000 0.00003 0.00003 -2.64892 D20 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91559 0.00000 0.00000 0.00001 0.00001 0.91560 D31 3.03150 0.00000 0.00000 0.00001 0.00001 3.03151 D32 -1.13779 0.00000 0.00000 0.00001 0.00001 -1.13778 D33 3.04616 0.00000 0.00000 0.00001 0.00001 3.04617 D34 -1.12112 0.00000 0.00000 0.00001 0.00001 -1.12112 D35 0.99277 0.00000 0.00000 0.00001 0.00001 0.99278 D36 -1.14974 0.00000 0.00000 0.00001 0.00001 -1.14974 D37 0.96616 -0.00000 0.00000 0.00001 0.00001 0.96617 D38 3.08005 -0.00000 0.00000 0.00001 0.00001 3.08006 D39 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05278 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 -0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00000 0.00000 -1.03440 D44 1.02945 -0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D50 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11171 -0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 -0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96194 0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 -0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 -0.00000 -0.00000 -1.10263 D62 0.98849 -0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 -0.00000 0.00000 -0.00001 -0.00001 2.36089 D64 -0.80861 -0.00000 0.00000 0.00000 0.00000 -0.80861 D65 -1.77172 -0.00000 0.00000 -0.00001 -0.00001 -1.77172 D66 1.34196 0.00000 0.00000 0.00000 0.00000 1.34196 D67 0.30059 -0.00000 0.00000 -0.00000 -0.00000 0.30059 D68 -2.86891 0.00000 0.00000 0.00000 0.00000 -2.86891 D69 -0.01284 0.00000 0.00000 -0.00000 -0.00000 -0.01284 D70 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D71 3.10298 -0.00000 0.00000 -0.00000 -0.00000 3.10298 D72 -0.02294 -0.00000 0.00000 -0.00000 -0.00000 -0.02294 D73 2.86895 -0.00000 0.00000 -0.00005 -0.00005 2.86890 D74 -0.27436 -0.00000 0.00000 -0.00005 -0.00005 -0.27441 D75 -0.28912 -0.00000 0.00000 -0.00005 -0.00005 -0.28917 D76 2.85076 -0.00000 0.00000 -0.00005 -0.00005 2.85071 D77 3.12914 0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 -0.00000 0.00000 -0.00000 -0.00000 -0.03177 D79 -0.01076 0.00000 0.00000 -0.00000 -0.00000 -0.01076 D80 3.11153 -0.00000 0.00000 -0.00000 -0.00000 3.11152 D81 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D84 3.14115 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-0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.896325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977250 6.694370 2 9 0 -2.005373 10.811605 2.790467 3 9 0 2.380433 9.362869 -0.051219 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112906 11.207001 5.095352 6 7 0 2.111531 10.935100 5.962637 7 7 0 2.702778 12.624645 4.577918 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763369 4.203116 11.978398 10 6 0 3.037979 11.809912 5.611594 11 6 0 1.483545 12.211768 4.279371 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350906 8.340586 4.375884 15 6 0 -1.363104 7.114363 3.453560 16 6 0 -1.472198 7.893352 5.806943 17 6 0 -2.182724 7.278566 8.051756 18 6 0 -0.862545 7.032624 7.771372 19 6 0 2.980394 4.686033 11.266891 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109180 6.369131 10.064296 22 6 0 0.820816 5.793663 10.914439 23 6 0 2.016783 5.278592 10.393130 24 6 0 2.266411 5.349669 9.015733 25 6 0 1.326835 5.924512 8.174055 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293246 9.720939 0.652487 29 6 0 0.324972 10.502241 0.040652 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902676 10.436143 2.097904 32 1 0 3.987973 11.865142 6.126130 33 1 0 0.841857 12.607243 3.504400 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211643 8.972411 4.139674 36 1 0 -2.732898 7.070633 8.958191 37 1 0 -1.018895 6.784585 10.485371 38 1 0 0.632238 5.747703 11.981609 39 1 0 3.191798 4.952167 8.612747 40 1 0 1.515696 5.973297 7.107554 41 1 0 1.958478 8.684680 2.413069 42 1 0 0.446205 10.817716 -0.989486 43 1 0 -1.583707 11.472971 0.358735 44 1 0 -0.939516 11.090519 4.826721 45 1 0 -0.259667 10.114528 6.140913 46 1 0 -0.479547 6.497706 3.633356 47 1 0 -2.255033 6.509365 3.635956 48 1 0 -1.366241 7.421428 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441764 3.897756 5.612008 2.845487 0.000000 6 N 5.920276 5.198733 6.221791 3.090978 1.350321 7 N 7.628556 5.352456 5.672036 4.495793 2.192064 8 N 2.556261 5.270059 7.413334 2.768833 4.376027 9 N 9.350309 12.703094 13.162342 9.025009 10.171316 10 C 7.203512 5.864365 6.203856 4.066310 2.082285 11 C 6.599077 4.043494 5.260669 3.805925 1.346386 12 C 4.088016 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057252 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984417 5.918961 18 C 2.543650 6.355797 8.782930 4.081287 5.337500 19 C 8.190296 11.585779 12.261010 7.989887 9.170520 20 C 3.983503 7.641125 9.482817 4.759615 6.048888 21 C 4.700519 8.731535 10.839016 6.081960 7.041937 22 C 6.074956 9.958213 11.636893 6.969664 7.953069 23 C 6.765799 10.227046 11.220427 6.775631 8.001842 24 C 6.297188 9.318521 9.916068 5.618733 7.142010 25 C 4.981780 7.998145 8.977054 4.480377 6.117914 26 C 5.265520 2.375785 3.626384 2.357951 3.023886 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985892 6.939509 6.856033 4.792245 3.124366 33 H 6.789738 3.441037 5.053277 4.292478 2.136650 34 H 4.112713 4.783496 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250171 10.609899 6.048348 6.842607 37 H 4.424842 8.740799 11.367616 6.583215 7.290723 38 H 6.772132 10.820221 12.685210 7.990762 8.800881 39 H 7.122528 9.759229 9.755865 5.806818 7.471064 40 H 4.925246 7.378645 7.967748 3.632140 5.621642 41 H 6.562393 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133619 43 H 7.366596 2.555098 4.509434 5.767361 5.456922 44 H 4.157021 2.315205 6.148263 3.360971 2.073203 45 H 3.491418 3.841731 6.773302 2.726982 2.042217 46 H 4.211114 4.652776 5.474005 2.623819 5.181775 47 H 3.465808 4.391634 6.574593 3.942370 5.961596 48 H 4.611165 3.471378 4.882539 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434658 6.429284 0.000000 9 N 9.178102 11.261177 7.633483 0.000000 10 C 1.321678 1.358174 5.728706 9.946141 0.000000 11 C 2.204004 1.321411 5.667082 11.340684 2.086282 12 C 2.432036 3.602659 3.376793 10.053731 3.471245 13 C 3.301935 4.417506 2.973569 10.018738 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939653 3.172837 10.364794 6.787843 16 C 4.703146 6.428535 1.304543 8.894709 5.976562 17 C 6.014589 8.032200 2.306602 7.760988 7.330976 18 C 5.229337 7.360732 1.378566 6.863255 6.534616 19 C 8.242625 10.384652 6.487647 1.162970 9.095898 20 C 5.618656 7.859344 2.462813 5.393771 6.839215 21 C 6.527115 8.782875 3.732499 4.832395 7.702808 22 C 7.254010 9.505556 4.877741 3.510052 8.320530 23 C 7.185703 9.394242 5.090325 2.592351 8.158681 24 C 6.367294 8.532872 4.251916 3.511815 7.342903 25 C 5.532821 7.727691 2.870874 4.834555 6.643203 26 C 4.040217 4.387078 4.430798 11.355586 4.673319 27 C 4.418591 4.497357 5.187961 11.523993 4.802075 28 C 5.508310 5.082056 6.537529 12.838385 5.656910 29 C 6.200732 5.544849 7.212198 13.928795 6.332915 30 C 5.937988 5.451326 6.692970 13.799931 6.235305 31 C 4.926517 4.892782 5.367633 12.579617 5.455458 32 H 2.100653 2.150704 6.345845 9.643969 1.081798 33 H 3.232811 2.148434 6.164838 12.287116 3.146260 34 H 3.236935 5.018463 1.923270 8.170298 4.374831 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883019 8.920786 3.350368 7.716592 8.183123 37 H 6.890679 9.102480 4.073074 5.635882 8.091096 38 H 8.082414 10.314752 5.836244 3.491381 9.116746 39 H 6.632160 8.682506 4.892003 3.495051 7.487272 40 H 5.126924 7.214475 2.524156 5.648955 6.214605 41 H 4.205622 4.556740 4.930912 10.716229 4.600321 42 H 7.149763 6.273205 8.285407 14.930590 7.160726 43 H 6.734078 6.123872 7.453803 14.712531 7.004715 44 H 3.259349 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185657 2.765593 9.230701 3.745527 46 H 5.641782 6.968412 2.991344 9.638838 6.671277 47 H 6.638333 7.928671 3.469657 10.542120 7.746929 48 H 6.090846 6.953593 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386291 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969471 2.523072 1.504214 2.481358 17 C 7.211719 4.789063 4.819098 3.915589 4.673558 18 C 6.672461 4.387702 4.272787 3.671321 4.347498 19 C 10.377990 8.975827 8.934456 8.921990 9.263418 20 C 7.387294 5.369410 5.286382 4.934339 5.478748 21 C 8.374875 6.411880 6.531462 6.147076 6.769751 22 C 9.255021 7.492880 7.598789 7.345468 7.885333 23 C 9.259121 7.685867 7.634347 7.544825 7.934187 24 C 8.374629 6.841820 6.603053 6.599907 6.872067 25 C 7.397480 5.642500 5.347186 5.237730 5.561888 26 C 3.316203 2.517892 1.524981 2.537841 2.998739 27 C 3.735572 3.585939 2.534092 3.623080 3.665551 28 C 4.403945 4.727779 3.809470 4.770807 4.657944 29 C 4.715031 5.087901 4.353908 5.125969 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688590 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589961 4.875660 5.919136 34 H 4.381097 2.658090 1.923804 2.480358 3.077306 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130253 5.747205 5.878396 4.951789 5.672673 37 H 8.615739 6.563335 6.822454 6.313255 7.047950 38 H 10.091250 8.353748 8.560442 8.276651 8.864354 39 H 8.625432 7.299660 6.944832 7.075913 7.213836 40 H 6.849684 5.155496 4.630792 4.613403 4.789697 41 H 4.018582 3.824974 2.724823 3.863039 3.818563 42 H 5.548000 6.136044 5.437770 6.176810 6.060452 43 H 5.032419 5.080069 4.700885 5.099365 5.350147 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076312 4.224451 2.785718 2.169520 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880675 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763698 2.486655 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299710 6.767792 27 C 4.873462 7.239192 6.556105 10.533281 7.373755 28 C 6.128309 8.532100 7.909045 11.868543 8.753723 29 C 6.579228 8.992130 8.556428 12.919288 9.552185 30 C 5.874459 8.221716 7.968680 12.739383 9.100330 31 C 4.532892 6.859822 6.616176 11.498362 7.771876 32 H 6.759472 7.926046 7.041845 8.887196 7.135302 33 H 5.733875 7.630290 7.224154 11.294918 8.086362 34 H 2.436319 4.187177 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829340 2.742443 2.729791 4.583559 2.162949 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883224 4.633996 2.675818 3.408380 40 H 3.782289 4.034049 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276852 9.768503 6.907816 42 H 7.643535 10.058872 9.632880 13.936945 10.622503 43 H 6.519899 8.782620 8.670867 13.633834 9.877281 44 H 3.386216 5.145619 5.014319 9.892367 6.135861 45 H 2.552526 3.923283 3.538360 8.138931 4.486227 46 H 2.767248 4.799251 4.189988 8.574626 5.085814 47 H 2.690992 4.482878 4.394825 9.432148 5.580343 48 H 3.436270 5.707384 5.404080 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040289 9.082594 9.038867 7.930665 6.719322 27 C 8.705464 9.614341 9.370984 8.149460 7.063861 28 C 10.088784 10.997925 10.730241 9.486777 8.425436 29 C 10.851015 11.859841 11.718470 10.529496 9.386777 30 C 10.333756 11.442481 11.463918 10.369448 9.137868 31 C 8.979622 10.112089 10.194820 9.152688 7.889560 32 H 7.905817 8.355935 8.091695 7.332461 6.823983 33 H 9.102238 10.066478 10.126410 9.223694 8.166993 34 H 5.112887 6.007114 5.854245 4.737412 3.545496 35 H 6.804304 8.074508 8.404142 7.546734 6.171446 36 H 2.932486 4.252816 5.275409 5.287544 4.290676 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257012 9.051273 8.676763 7.403533 6.419226 42 H 11.928304 12.926131 12.755883 11.546303 10.425423 43 H 11.064417 12.225349 12.329758 11.281040 10.016780 44 H 7.100222 8.259283 8.573396 7.796355 6.559621 45 H 5.426193 6.528696 6.830070 6.111428 4.920050 46 H 6.442879 7.429723 7.308382 6.150468 4.920317 47 H 6.778489 7.934065 8.088425 7.122525 5.810867 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645123 5.637809 6.466833 7.232435 7.238904 33 H 3.156630 3.668866 4.082635 4.086045 3.621161 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057349 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217266 37 H 8.342466 9.148839 10.519210 11.167771 10.526085 38 H 10.060710 10.637993 12.023832 12.856380 12.392930 39 H 8.154370 8.188498 9.471611 10.606735 10.588474 40 H 5.900479 6.128615 7.467409 8.477634 8.320652 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324004 3.654303 4.734723 5.439768 5.222878 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005970 4.958744 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857474 8.728001 8.554341 5.229405 5.206397 37 H 9.148605 8.359652 9.278992 5.640848 6.817411 38 H 11.046495 9.108823 10.906892 7.030394 8.943285 39 H 9.448909 7.389614 9.498295 5.025232 8.085043 40 H 7.131768 6.464456 7.579315 2.761456 5.629925 41 H 3.369445 5.293488 4.221890 3.170551 4.522595 42 H 3.390731 8.017057 4.853242 6.933336 6.064453 43 H 2.136240 8.028714 4.130998 6.557885 4.576309 44 H 2.806422 5.154479 2.687429 3.641699 2.564512 45 H 4.106437 4.594269 3.791857 2.555331 3.019868 46 H 4.248286 7.414986 6.252134 2.655724 3.062789 47 H 4.428776 8.594209 6.840479 3.887188 2.514401 48 H 3.065556 7.890619 5.742587 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313419 0.000000 38 H 4.713316 2.457661 0.000000 39 H 6.301528 4.959276 4.305051 0.000000 40 H 4.762306 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811195 10.096619 7.340894 5.439287 42 H 11.095206 12.250918 13.927991 11.582133 9.496013 43 H 9.728919 11.173572 13.144592 11.552274 9.241173 44 H 6.036948 7.111096 9.066891 8.311505 6.116881 45 H 4.828998 5.526234 7.346998 6.683752 4.608265 46 H 5.810310 6.879193 8.455288 6.376660 4.040551 47 H 5.373041 6.965505 8.863769 7.540642 5.153422 48 H 6.703481 8.112983 9.925168 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495128 6.394542 6.057687 4.767559 4.406539 47 H 4.897052 6.874102 5.985670 4.912787 4.822188 48 H 3.556631 5.132394 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583441706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000042 0.000005 -0.000012 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3107. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3143 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3107. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2848 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000042 -0.000000121 -0.000000088 2 9 0.000000193 0.000000594 0.000000302 3 9 0.000000259 0.000000881 0.000000203 4 8 0.000000099 0.000000125 -0.000000090 5 7 0.000000088 0.000000002 0.000000720 6 7 0.000000069 -0.000000150 0.000000477 7 7 0.000000437 0.000000060 0.000000880 8 7 -0.000000066 -0.000000114 -0.000000385 9 7 -0.000000454 -0.000001279 -0.000000666 10 6 -0.000000005 -0.000000093 0.000000605 11 6 0.000000163 0.000000069 0.000000609 12 6 0.000000165 0.000000123 0.000000286 13 6 0.000000044 0.000000286 0.000000063 14 6 -0.000000003 0.000000112 -0.000000120 15 6 0.000000003 0.000000482 -0.000000281 16 6 0.000000017 -0.000000003 -0.000000104 17 6 -0.000000240 -0.000000292 -0.000000371 18 6 -0.000000164 -0.000000359 -0.000000250 19 6 -0.000000330 -0.000001133 -0.000000570 20 6 -0.000000195 -0.000000549 -0.000000425 21 6 -0.000000280 -0.000000813 -0.000000350 22 6 -0.000000334 -0.000000989 -0.000000467 23 6 -0.000000299 -0.000000964 -0.000000474 24 6 -0.000000224 -0.000000707 -0.000000468 25 6 -0.000000203 -0.000000473 -0.000000472 26 6 0.000000180 0.000000481 0.000000174 27 6 0.000000145 0.000000582 0.000000197 28 6 0.000000161 0.000000843 0.000000236 29 6 0.000000322 0.000000936 0.000000361 30 6 0.000000246 0.000000875 0.000000419 31 6 0.000000192 0.000000633 0.000000238 32 1 0.000000079 -0.000000272 0.000000710 33 1 0.000000193 0.000000374 0.000000692 34 1 -0.000000045 -0.000000032 0.000000036 35 1 0.000000092 0.000000346 0.000000008 36 1 -0.000000215 -0.000000488 -0.000000375 37 1 -0.000000248 -0.000000868 -0.000000346 38 1 -0.000000364 -0.000001171 -0.000000488 39 1 -0.000000254 -0.000000665 -0.000000539 40 1 -0.000000143 -0.000000347 -0.000000402 41 1 0.000000106 0.000000466 0.000000098 42 1 0.000000327 0.000001137 0.000000407 43 1 0.000000307 0.000000986 0.000000436 44 1 0.000000121 0.000000171 0.000000452 45 1 0.000000055 -0.000000080 0.000000237 46 1 -0.000000010 0.000000363 -0.000000387 47 1 -0.000000006 0.000000429 -0.000000462 48 1 0.000000062 0.000000610 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000445 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 0.000000037 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= -4.46D-11 DEPred=-2.90D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00208 0.00247 0.00309 0.00387 0.00501 Eigenvalues --- 0.00809 0.00946 0.01327 0.01457 0.01628 Eigenvalues --- 0.01794 0.01894 0.02040 0.02064 0.02067 Eigenvalues --- 0.02129 0.02140 0.02162 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02227 0.02232 Eigenvalues --- 0.02242 0.02256 0.02262 0.02291 0.02405 Eigenvalues --- 0.02440 0.02488 0.03094 0.04520 0.04659 Eigenvalues --- 0.04859 0.05183 0.05461 0.05552 0.05568 Eigenvalues --- 0.05624 0.05950 0.06218 0.06655 0.07132 Eigenvalues --- 0.07338 0.08435 0.08756 0.09762 0.12592 Eigenvalues --- 0.15096 0.15351 0.15827 0.15910 0.15937 Eigenvalues --- 0.15995 0.16001 0.16004 0.16013 0.16014 Eigenvalues --- 0.16022 0.16088 0.16144 0.16915 0.18660 Eigenvalues --- 0.19202 0.19429 0.20666 0.21697 0.22026 Eigenvalues --- 0.22211 0.22563 0.22940 0.23356 0.23698 Eigenvalues --- 0.24084 0.24457 0.24705 0.24828 0.24962 Eigenvalues --- 0.25060 0.25157 0.25592 0.25828 0.26953 Eigenvalues --- 0.27472 0.28663 0.29321 0.29621 0.30948 Eigenvalues --- 0.32458 0.33666 0.34381 0.34447 0.34540 Eigenvalues --- 0.34619 0.34687 0.34766 0.34842 0.35331 Eigenvalues --- 0.35414 0.35453 0.35467 0.35496 0.35502 Eigenvalues --- 0.35708 0.35919 0.35967 0.36485 0.36724 Eigenvalues --- 0.39156 0.40298 0.40985 0.41800 0.42318 Eigenvalues --- 0.43075 0.44012 0.45355 0.45482 0.46566 Eigenvalues --- 0.46707 0.46834 0.46934 0.47529 0.47622 Eigenvalues --- 0.47994 0.48243 0.49738 0.51354 0.51937 Eigenvalues --- 0.52371 0.53882 0.54164 0.56156 0.59150 Eigenvalues --- 0.62825 0.67460 1.25957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.51490335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08186247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 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-0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.202215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977253 6.694374 2 9 0 -2.005375 10.811611 2.790465 3 9 0 2.380424 9.362856 -0.051222 4 8 0 1.084752 8.431533 4.468649 5 7 0 1.112911 11.206999 5.095352 6 7 0 2.111522 10.935103 5.962655 7 7 0 2.702805 12.624616 4.577913 8 7 0 -0.487057 7.380682 6.491409 9 7 0 3.763377 4.203124 11.978394 10 6 0 3.037983 11.809899 5.611609 11 6 0 1.483572 12.211746 4.279357 12 6 0 -0.111177 10.438717 5.109422 13 6 0 -0.054421 9.196624 4.176824 14 6 0 -1.350911 8.340592 4.375887 15 6 0 -1.363112 7.114369 3.453564 16 6 0 -1.472200 7.893359 5.806947 17 6 0 -2.182725 7.278568 8.051758 18 6 0 -0.862547 7.032628 7.771374 19 6 0 2.980401 4.686040 11.266888 20 6 0 0.125103 6.437947 8.682746 21 6 0 -0.109196 6.369094 10.064292 22 6 0 0.820801 5.793627 10.914434 23 6 0 2.016787 5.278597 10.393128 24 6 0 2.266432 5.349713 9.015737 25 6 0 1.326854 5.924554 8.174060 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182084 9.293443 1.967005 28 6 0 1.293239 9.720931 0.652484 29 6 0 0.324966 10.502234 0.040647 30 6 0 -0.793887 10.863895 0.784488 31 6 0 -0.902680 10.436144 2.097902 32 1 0 3.987971 11.865129 6.126157 33 1 0 0.841899 12.607214 3.504371 34 1 0 0.914041 7.995906 5.326339 35 1 0 -2.211648 8.972418 4.139679 36 1 0 -2.732901 7.070635 8.958193 37 1 0 -1.018928 6.784514 10.485365 38 1 0 0.632209 5.747636 11.981600 39 1 0 3.191834 4.952243 8.612752 40 1 0 1.515728 5.973369 7.107563 41 1 0 1.958471 8.684674 2.413067 42 1 0 0.446199 10.817706 -0.989491 43 1 0 -1.583709 11.472970 0.358731 44 1 0 -0.939512 11.090531 4.826715 45 1 0 -0.259672 10.114538 6.140910 46 1 0 -0.479556 6.497711 3.633359 47 1 0 -2.255041 6.509372 3.635962 48 1 0 -1.366251 7.421433 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441768 3.897762 5.612012 2.845481 0.000000 6 N 5.920268 5.198739 6.221816 3.090983 1.350321 7 N 7.628561 5.352469 5.672028 4.495774 2.192064 8 N 2.556261 5.270062 7.413331 2.768832 4.376023 9 N 9.350310 12.703096 13.162335 9.025007 10.171307 10 C 7.203507 5.864375 6.203875 4.066304 2.082285 11 C 6.599087 4.043505 5.260650 3.805903 1.346386 12 C 4.088022 3.017384 5.830764 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007960 5.879386 2.439124 3.847640 15 C 3.716401 3.810748 5.599400 2.959283 5.057250 16 C 1.738193 4.230796 7.163817 2.935758 4.262555 17 C 1.715142 6.339957 9.530209 4.984417 5.918963 18 C 2.543650 6.355802 8.782928 4.081287 5.337499 19 C 8.190298 11.585782 12.261004 7.989885 9.170511 20 C 3.983503 7.641129 9.482814 4.759615 6.048885 21 C 4.700519 8.731552 10.839024 6.081973 7.041962 22 C 6.074956 9.958228 11.636899 6.969674 7.953089 23 C 6.765800 10.227049 11.220422 6.775630 8.001836 24 C 6.297190 9.318513 9.916051 5.618718 7.141976 25 C 4.981782 7.998135 8.977037 4.480361 6.117878 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840136 3.617692 2.351920 4.946945 5.164068 30 C 6.926089 2.344010 3.609401 4.797781 4.726220 31 C 5.605758 1.355196 4.068102 3.686298 3.693445 32 H 7.985883 6.939520 6.856062 4.792243 3.124365 33 H 6.789757 3.441049 5.053233 4.292449 2.136650 34 H 4.112712 4.783496 5.739076 0.977009 3.225526 35 H 2.843150 2.290318 6.229223 3.356639 4.118174 36 H 2.449579 7.250177 10.609898 6.048349 6.842610 37 H 4.424841 8.740828 11.367635 6.583238 7.290771 38 H 6.772131 10.820243 12.685223 7.990778 8.800916 39 H 7.122530 9.759211 9.755837 5.806794 7.471010 40 H 4.925250 7.378624 7.967718 3.632104 5.621578 41 H 6.562391 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133626 43 H 7.366601 2.555099 4.509434 5.767361 5.456930 44 H 4.157035 2.315205 6.148260 3.360971 2.073204 45 H 3.491421 3.841728 6.773303 2.726983 2.042216 46 H 4.211111 4.652776 5.474000 2.623821 5.181772 47 H 3.465803 4.391635 6.574590 3.942371 5.961595 48 H 4.611161 3.471376 4.882537 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434648 6.429272 0.000000 9 N 9.178087 11.261148 7.633484 0.000000 10 C 1.321678 1.358174 5.728693 9.946114 0.000000 11 C 2.204004 1.321411 5.667075 11.340666 2.086282 12 C 2.432035 3.602659 3.376796 10.053733 3.471245 13 C 3.301941 4.417499 2.973570 10.018738 4.295437 14 C 4.608444 5.901380 2.478528 10.053492 5.729353 15 C 5.741658 6.939645 3.172837 10.364795 6.787842 16 C 4.703139 6.428529 1.304543 8.894710 5.976554 17 C 6.014579 8.032200 2.306601 7.760990 7.330967 18 C 5.229327 7.360724 1.378566 6.863256 6.534603 19 C 8.242610 10.384625 6.487647 1.162970 9.095871 20 C 5.618645 7.859331 2.462813 5.393771 6.839198 21 C 6.527132 8.782896 3.732504 4.832395 7.702823 22 C 7.254022 9.505569 4.877744 3.510052 8.320539 23 C 7.185689 9.394219 5.090325 2.592351 8.158657 24 C 6.367251 8.532814 4.251913 3.511816 7.342846 25 C 5.532776 7.727635 2.870870 4.834555 6.643147 26 C 4.040231 4.387076 4.430798 11.355585 4.673329 27 C 4.418611 4.497349 5.187959 11.523990 4.802088 28 C 5.508332 5.082053 6.537527 12.838381 5.656929 29 C 6.200753 5.544854 7.212197 13.928792 6.332935 30 C 5.938004 5.451337 6.692971 13.799930 6.235323 31 C 4.926530 4.892790 5.367634 12.579617 5.455471 32 H 2.100652 2.150704 6.345829 9.643933 1.081798 33 H 3.232811 2.148434 6.164833 12.287101 3.146260 34 H 3.236933 5.018444 1.923269 8.170297 4.374820 35 H 5.085781 6.138603 3.322419 10.949545 6.146259 36 H 6.883007 8.920788 3.350368 7.716597 8.183113 37 H 6.890719 9.102532 4.073082 5.635881 8.091138 38 H 8.082442 10.314785 5.836248 3.491381 9.116774 39 H 6.632096 8.682419 4.891998 3.495051 7.487188 40 H 5.126850 7.214387 2.524148 5.648955 6.214517 41 H 4.205642 4.556724 4.930909 10.716224 4.600331 42 H 7.149784 6.273211 8.285406 14.930586 7.160748 43 H 6.734093 6.123887 7.453805 14.712531 7.004733 44 H 3.259345 3.960025 4.091320 10.986358 4.117526 45 H 2.515485 4.185657 2.765596 9.230707 3.745522 46 H 5.641786 6.968398 2.991344 9.638839 6.671274 47 H 6.638333 7.928665 3.469657 10.542121 7.746926 48 H 6.090854 6.953587 4.180227 11.327958 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386281 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969473 2.523073 1.504214 2.481358 17 C 7.211726 4.789070 4.819100 3.915589 4.673555 18 C 6.672460 4.387708 4.272790 3.671321 4.347497 19 C 10.377974 8.975830 8.934457 8.921990 9.263419 20 C 7.387289 5.369416 5.286384 4.934340 5.478748 21 C 8.374901 6.411908 6.531477 6.147081 6.769746 22 C 9.255039 7.492903 7.598801 7.345471 7.885329 23 C 9.259108 7.685871 7.634348 7.544826 7.934188 24 C 8.374585 6.841804 6.603041 6.599904 6.872072 25 C 7.397436 5.642481 5.347172 5.237726 5.561894 26 C 3.316194 2.517892 1.524981 2.537841 2.998738 27 C 3.735554 3.585940 2.534092 3.623079 3.665549 28 C 4.403930 4.727780 3.809470 4.770807 4.657941 29 C 4.715025 5.087901 4.353908 5.125969 5.096591 30 C 4.383792 4.399083 3.851565 4.424419 4.637557 31 C 3.688592 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589946 4.875655 5.919122 34 H 4.381078 2.658091 1.923804 2.480357 3.077307 35 H 4.916035 2.739053 2.169165 1.093557 2.154789 36 H 8.130262 5.747212 5.878398 4.951789 5.672669 37 H 8.615793 6.563381 6.822480 6.313265 7.047943 38 H 10.091287 8.353782 8.560461 8.276657 8.864348 39 H 8.625362 7.299630 6.944811 7.075907 7.213844 40 H 6.849609 5.155455 4.630763 4.613395 4.789709 41 H 4.018558 3.824975 2.724823 3.863037 3.818560 42 H 5.547995 6.136045 5.437770 6.176810 6.060450 43 H 5.032426 5.080069 4.700885 5.099366 5.350146 44 H 2.725447 1.091295 2.189207 2.816852 4.227865 45 H 3.301903 1.091380 2.177689 2.730016 4.176173 46 H 6.076297 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503056 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270924 1.429381 2.801423 24 C 5.544712 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299709 6.767793 27 C 4.873460 7.239191 6.556104 10.533278 7.373754 28 C 6.128308 8.532100 7.909044 11.868539 8.753721 29 C 6.579228 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221719 7.968682 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498362 7.771879 32 H 6.759461 7.926031 7.041827 8.887162 7.135279 33 H 5.733876 7.630305 7.224158 11.294905 8.086361 34 H 2.436318 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829347 2.742436 2.729793 4.583558 2.162950 38 H 6.867241 5.070628 4.648818 2.674286 3.408243 39 H 6.186753 5.883229 4.633996 2.675819 3.408380 40 H 3.782285 4.034056 2.686794 4.593742 2.151946 41 H 4.890204 7.135928 6.276849 9.768498 6.907814 42 H 7.643535 10.058873 9.632880 13.936941 10.622503 43 H 6.519901 8.782625 8.670870 13.633834 9.877284 44 H 3.386225 5.145633 5.014331 9.892374 6.135872 45 H 2.552526 3.923289 3.538367 8.138938 4.486235 46 H 2.767248 4.799248 4.189986 8.574627 5.085813 47 H 2.690991 4.482872 4.394822 9.432148 5.580342 48 H 3.436270 5.707381 5.404079 10.242599 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040303 9.082605 9.038867 7.930652 6.719308 27 C 8.705474 9.614350 9.370981 8.149444 7.063845 28 C 10.088794 10.997933 10.730238 9.486762 8.425421 29 C 10.851027 11.859850 11.718469 10.529482 9.386764 30 C 10.333770 11.442492 11.463918 10.369437 9.137856 31 C 8.979637 10.112101 10.194821 9.152677 7.889548 32 H 7.905826 8.355938 8.091664 7.332395 6.823920 33 H 9.102268 10.066501 10.126400 9.223653 8.166953 34 H 5.112898 6.007123 5.854244 4.737400 3.545480 35 H 6.804310 8.074513 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275413 5.287553 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257021 9.051280 8.676758 7.403516 6.419208 42 H 11.928316 12.926141 12.755881 11.546289 10.425409 43 H 11.064432 12.225362 12.329760 11.281029 10.016769 44 H 7.100254 8.259310 8.573403 7.796344 6.559607 45 H 5.426225 6.528722 6.830077 6.111415 4.920033 46 H 6.442873 7.429718 7.308382 6.150475 4.920324 47 H 6.778477 7.934056 8.088425 7.122535 5.810879 48 H 7.832885 8.935622 8.935810 7.822515 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645137 5.637829 6.466859 7.232462 7.238927 33 H 3.156607 3.668828 4.082597 4.086017 3.621149 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342491 9.148861 10.519231 11.167794 10.526111 38 H 10.060728 10.638009 12.023847 12.856397 12.392948 39 H 8.154347 8.188472 9.471585 10.606711 10.588452 40 H 5.900451 6.128585 7.467380 8.477608 8.320628 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985122 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008386 4.727610 5.639641 5.960342 5.406269 48 H 2.666759 3.192205 3.928294 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495175 0.000000 33 H 3.120137 4.161997 0.000000 34 H 4.435994 5.005961 4.958723 0.000000 35 H 2.832798 7.123843 4.789520 3.483054 0.000000 36 H 7.857478 8.727984 8.554360 5.229404 5.206396 37 H 9.148632 8.359688 9.279051 5.640868 6.817422 38 H 11.046515 9.108846 10.906933 7.030409 8.943292 39 H 9.448889 7.389519 9.498229 5.025211 8.085036 40 H 7.131744 6.464363 7.579244 2.761421 5.629917 41 H 3.369445 5.293505 4.221848 3.170550 4.522596 42 H 3.390731 8.017087 4.853216 6.933335 6.064456 43 H 2.136241 8.028736 4.130996 6.557885 4.576313 44 H 2.806421 5.154478 2.687442 3.641701 2.564517 45 H 4.106435 4.594263 3.791864 2.555333 3.019863 46 H 4.248284 7.414985 6.252112 2.655726 3.062789 47 H 4.428776 8.594207 6.840470 3.887189 2.514401 48 H 3.065554 7.890626 5.742570 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313401 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301539 4.959275 4.305051 0.000000 40 H 4.762318 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811215 10.096632 7.340866 5.439254 42 H 11.095207 12.250941 13.928008 11.582109 9.495987 43 H 9.728923 11.173600 13.144612 11.552254 9.241151 44 H 6.036962 7.111147 9.066930 8.311479 6.116847 45 H 4.829004 5.526284 7.347036 6.683726 4.608226 46 H 5.810307 6.879184 8.455280 6.376671 4.040568 47 H 5.373035 6.965486 8.863753 7.540659 5.153446 48 H 6.703477 8.112979 9.925164 8.087684 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985221 4.530356 0.000000 45 H 4.567437 7.199675 6.085393 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767562 4.406540 47 H 4.897049 6.874101 5.985670 4.912791 4.822186 48 H 3.556630 5.132392 4.544117 4.416971 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586195105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000026 -0.000004 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3304 3039. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1103 309. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000048 -0.000000046 -0.000000151 2 9 0.000000228 0.000000550 0.000000319 3 9 0.000000227 0.000000899 0.000000216 4 8 0.000000086 0.000000146 -0.000000193 5 7 0.000000180 0.000000140 0.000000290 6 7 0.000000092 -0.000000123 0.000000814 7 7 -0.000000144 0.000000165 0.000000803 8 7 -0.000000087 -0.000000094 -0.000000191 9 7 -0.000000401 -0.000001283 -0.000000621 10 6 0.000000252 -0.000000372 0.000000489 11 6 0.000000271 0.000000227 0.000000712 12 6 0.000000141 0.000000002 0.000000256 13 6 0.000000115 0.000000287 0.000000152 14 6 0.000000078 0.000000163 -0.000000099 15 6 -0.000000024 0.000000425 -0.000000285 16 6 -0.000000140 -0.000000047 -0.000000256 17 6 -0.000000087 -0.000000357 -0.000000454 18 6 -0.000000141 -0.000000436 -0.000000068 19 6 -0.000000372 -0.000001171 -0.000000604 20 6 -0.000000197 -0.000000514 -0.000000440 21 6 -0.000000253 -0.000000781 -0.000000492 22 6 -0.000000260 -0.000000975 -0.000000484 23 6 -0.000000358 -0.000000902 -0.000000502 24 6 -0.000000344 -0.000000682 -0.000000563 25 6 -0.000000199 -0.000000549 -0.000000342 26 6 0.000000173 0.000000511 0.000000196 27 6 0.000000227 0.000000548 0.000000136 28 6 0.000000190 0.000000813 0.000000225 29 6 0.000000324 0.000000971 0.000000344 30 6 0.000000264 0.000000867 0.000000398 31 6 0.000000058 0.000000694 0.000000227 32 1 0.000000147 -0.000000264 0.000000750 33 1 0.000000294 0.000000289 0.000000828 34 1 -0.000000072 -0.000000057 0.000000127 35 1 0.000000085 0.000000393 -0.000000017 36 1 -0.000000180 -0.000000516 -0.000000347 37 1 -0.000000258 -0.000000810 -0.000000336 38 1 -0.000000347 -0.000001152 -0.000000468 39 1 -0.000000268 -0.000000689 -0.000000515 40 1 -0.000000162 -0.000000369 -0.000000410 41 1 0.000000097 0.000000481 0.000000101 42 1 0.000000334 0.000001127 0.000000418 43 1 0.000000307 0.000000974 0.000000458 44 1 0.000000115 0.000000160 0.000000384 45 1 0.000000002 -0.000000059 0.000000309 46 1 0.000000000 0.000000371 -0.000000387 47 1 -0.000000012 0.000000425 -0.000000456 48 1 0.000000066 0.000000622 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000448 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 0.000000046 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= 6.46D-11 DEPred=-1.20D-11 R=-5.37D+00 Trust test=-5.37D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 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 --- 0.00225 0.00259 0.00295 0.00389 0.00443 Eigenvalues --- 0.00809 0.00948 0.01332 0.01448 0.01628 Eigenvalues --- 0.01794 0.01895 0.02040 0.02063 0.02067 Eigenvalues --- 0.02129 0.02141 0.02160 0.02174 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02227 0.02232 Eigenvalues --- 0.02242 0.02256 0.02262 0.02292 0.02403 Eigenvalues --- 0.02445 0.02488 0.03093 0.04515 0.04671 Eigenvalues --- 0.04835 0.05181 0.05463 0.05553 0.05584 Eigenvalues --- 0.05707 0.05965 0.06191 0.06666 0.07206 Eigenvalues --- 0.07364 0.08431 0.08740 0.09760 0.12561 Eigenvalues --- 0.15082 0.15325 0.15840 0.15892 0.15935 Eigenvalues --- 0.15994 0.16001 0.16004 0.16013 0.16014 Eigenvalues --- 0.16022 0.16092 0.16141 0.16883 0.18690 Eigenvalues --- 0.19205 0.19318 0.20642 0.21684 0.22035 Eigenvalues --- 0.22301 0.22555 0.22939 0.23341 0.23693 Eigenvalues --- 0.24078 0.24448 0.24693 0.24816 0.24960 Eigenvalues --- 0.25053 0.25156 0.25599 0.25822 0.26932 Eigenvalues --- 0.27422 0.28616 0.29324 0.29598 0.30952 Eigenvalues --- 0.32473 0.33643 0.34352 0.34447 0.34538 Eigenvalues --- 0.34613 0.34690 0.34754 0.34813 0.35332 Eigenvalues --- 0.35414 0.35453 0.35466 0.35495 0.35501 Eigenvalues --- 0.35710 0.35921 0.35967 0.36454 0.36719 Eigenvalues --- 0.39176 0.40294 0.40936 0.41798 0.42309 Eigenvalues --- 0.43061 0.44028 0.45338 0.45493 0.46560 Eigenvalues --- 0.46720 0.46841 0.46966 0.47509 0.47595 Eigenvalues --- 0.47984 0.48210 0.49658 0.51304 0.51840 Eigenvalues --- 0.52511 0.53885 0.54169 0.56173 0.59136 Eigenvalues --- 0.62703 0.67347 1.25930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.45879987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24995081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 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-0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.219795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977252 6.694371 2 9 0 -2.005373 10.811605 2.790467 3 9 0 2.380433 9.362869 -0.051219 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112906 11.207001 5.095352 6 7 0 2.111531 10.935101 5.962638 7 7 0 2.702779 12.624644 4.577917 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763369 4.203116 11.978398 10 6 0 3.037979 11.809912 5.611593 11 6 0 1.483545 12.211767 4.279370 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350906 8.340586 4.375884 15 6 0 -1.363104 7.114363 3.453560 16 6 0 -1.472198 7.893352 5.806944 17 6 0 -2.182723 7.278568 8.051757 18 6 0 -0.862545 7.032625 7.771372 19 6 0 2.980394 4.686032 11.266891 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109181 6.369129 10.064296 22 6 0 0.820815 5.793661 10.914439 23 6 0 2.016783 5.278591 10.393130 24 6 0 2.266412 5.349671 9.015734 25 6 0 1.326836 5.924514 8.174056 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293246 9.720939 0.652487 29 6 0 0.324972 10.502241 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865143 6.126130 33 1 0 0.841858 12.607242 3.504399 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211643 8.972411 4.139674 36 1 0 -2.732898 7.070636 8.958192 37 1 0 -1.018897 6.784581 10.485371 38 1 0 0.632236 5.747699 11.981609 39 1 0 3.191800 4.952171 8.612747 40 1 0 1.515698 5.973301 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446205 10.817716 -0.989486 43 1 0 -1.583706 11.472971 0.358735 44 1 0 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6.339951 9.530211 4.984416 5.918960 18 C 2.543650 6.355798 8.782931 4.081287 5.337500 19 C 8.190296 11.585779 12.261009 7.989887 9.170520 20 C 3.983503 7.641125 9.482817 4.759615 6.048889 21 C 4.700519 8.731536 10.839017 6.081961 7.041939 22 C 6.074956 9.958214 11.636894 6.969665 7.953071 23 C 6.765799 10.227046 11.220427 6.775631 8.001843 24 C 6.297188 9.318521 9.916067 5.618732 7.142009 25 C 4.981780 7.998144 8.977053 4.480376 6.117912 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985891 6.939509 6.856033 4.792245 3.124366 33 H 6.789738 3.441037 5.053275 4.292477 2.136650 34 H 4.112713 4.783496 5.739078 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250171 10.609899 6.048348 6.842606 37 H 4.424842 8.740801 11.367617 6.583217 7.290726 38 H 6.772132 10.820223 12.685211 7.990763 8.800884 39 H 7.122528 9.759228 9.755863 5.806817 7.471062 40 H 4.925247 7.378644 7.967746 3.632138 5.621639 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133619 43 H 7.366596 2.555098 4.509434 5.767361 5.456922 44 H 4.157020 2.315205 6.148263 3.360971 2.073203 45 H 3.491417 3.841731 6.773302 2.726982 2.042217 46 H 4.211115 4.652776 5.474005 2.623819 5.181775 47 H 3.465809 4.391634 6.574594 3.942370 5.961597 48 H 4.611165 3.471378 4.882540 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434658 6.429284 0.000000 9 N 9.178102 11.261177 7.633483 0.000000 10 C 1.321678 1.358174 5.728706 9.946141 0.000000 11 C 2.204004 1.321411 5.667083 11.340684 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301935 4.417506 2.973570 10.018738 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939653 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976562 17 C 6.014588 8.032199 2.306601 7.760988 7.330975 18 C 5.229337 7.360732 1.378566 6.863255 6.534616 19 C 8.242626 10.384652 6.487647 1.162970 9.095898 20 C 5.618657 7.859344 2.462813 5.393771 6.839215 21 C 6.527117 8.782877 3.732500 4.832395 7.702810 22 C 7.254012 9.505558 4.877741 3.510052 8.320532 23 C 7.185704 9.394242 5.090325 2.592351 8.158681 24 C 6.367292 8.532870 4.251916 3.511815 7.342901 25 C 5.532820 7.727689 2.870874 4.834555 6.643201 26 C 4.040217 4.387077 4.430798 11.355586 4.673319 27 C 4.418592 4.497357 5.187961 11.523993 4.802075 28 C 5.508310 5.082055 6.537529 12.838385 5.656910 29 C 6.200733 5.544848 7.212198 13.928795 6.332914 30 C 5.937988 5.451326 6.692971 13.799931 6.235305 31 C 4.926517 4.892781 5.367633 12.579617 5.455458 32 H 2.100652 2.150704 6.345845 9.643969 1.081798 33 H 3.232811 2.148434 6.164838 12.287116 3.146260 34 H 3.236935 5.018463 1.923270 8.170298 4.374831 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883017 8.920785 3.350368 7.716593 8.183121 37 H 6.890683 9.102484 4.073075 5.635882 8.091100 38 H 8.082417 10.314755 5.836244 3.491381 9.116749 39 H 6.632158 8.682502 4.892003 3.495051 7.487269 40 H 5.126920 7.214472 2.524155 5.648955 6.214601 41 H 4.205623 4.556739 4.930912 10.716228 4.600321 42 H 7.149763 6.273204 8.285407 14.930590 7.160726 43 H 6.734078 6.123871 7.453804 14.712531 7.004715 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185656 2.765594 9.230701 3.745526 46 H 5.641782 6.968411 2.991344 9.638838 6.671277 47 H 6.638333 7.928671 3.469657 10.542119 7.746929 48 H 6.090846 6.953593 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481359 17 C 7.211718 4.789062 4.819098 3.915589 4.673559 18 C 6.672461 4.387702 4.272788 3.671321 4.347498 19 C 10.377991 8.975828 8.934456 8.921989 9.263418 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374877 6.411882 6.531463 6.147076 6.769751 22 C 9.255023 7.492881 7.598789 7.345468 7.885333 23 C 9.259122 7.685868 7.634347 7.544825 7.934187 24 C 8.374628 6.841819 6.603052 6.599907 6.872067 25 C 7.397478 5.642499 5.347185 5.237730 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735571 3.585939 2.534092 3.623080 3.665551 28 C 4.403944 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125969 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688589 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589960 4.875659 5.919135 34 H 4.381096 2.658090 1.923804 2.480358 3.077306 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130252 5.747204 5.878396 4.951789 5.672673 37 H 8.615742 6.563338 6.822456 6.313256 7.047950 38 H 10.091253 8.353750 8.560444 8.276652 8.864354 39 H 8.625429 7.299659 6.944830 7.075913 7.213836 40 H 6.849681 5.155494 4.630790 4.613402 4.789697 41 H 4.018581 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032418 5.080069 4.700885 5.099365 5.350147 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076311 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299710 6.767792 27 C 4.873462 7.239192 6.556105 10.533281 7.373755 28 C 6.128309 8.532100 7.909045 11.868543 8.753723 29 C 6.579228 8.992130 8.556429 12.919288 9.552185 30 C 5.874459 8.221716 7.968680 12.739383 9.100330 31 C 4.532892 6.859822 6.616176 11.498362 7.771877 32 H 6.759472 7.926045 7.041845 8.887197 7.135302 33 H 5.733875 7.630290 7.224154 11.294918 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408380 40 H 3.782288 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276852 9.768503 6.907816 42 H 7.643535 10.058872 9.632880 13.936945 10.622503 43 H 6.519899 8.782621 8.670867 13.633834 9.877281 44 H 3.386216 5.145618 5.014319 9.892368 6.135861 45 H 2.552526 3.923282 3.538360 8.138932 4.486227 46 H 2.767248 4.799252 4.189988 8.574626 5.085814 47 H 2.690992 4.482878 4.394825 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082595 9.038867 7.930664 6.719321 27 C 8.705464 9.614342 9.370983 8.149459 7.063860 28 C 10.088784 10.997925 10.730241 9.486777 8.425435 29 C 10.851016 11.859841 11.718470 10.529495 9.386777 30 C 10.333757 11.442481 11.463918 10.369448 9.137867 31 C 8.979623 10.112089 10.194820 9.152688 7.889559 32 H 7.905819 8.355937 8.091696 7.332459 6.823981 33 H 9.102240 10.066480 10.126410 9.223693 8.166991 34 H 5.112888 6.007114 5.854245 4.737412 3.545495 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287545 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051274 8.676762 7.403532 6.419225 42 H 11.928305 12.926132 12.755883 11.546302 10.425422 43 H 11.064418 12.225350 12.329759 11.281039 10.016780 44 H 7.100223 8.259285 8.573396 7.796355 6.559620 45 H 5.426195 6.528697 6.830070 6.111427 4.920049 46 H 6.442879 7.429723 7.308382 6.150468 4.920317 47 H 6.778488 7.934065 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645123 5.637809 6.466833 7.232435 7.238904 33 H 3.156629 3.668865 4.082634 4.086043 3.621160 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217266 37 H 8.342468 9.148841 10.519211 11.167772 10.526087 38 H 10.060712 10.637995 12.023833 12.856381 12.392931 39 H 8.154369 8.188497 9.471610 10.606734 10.588473 40 H 5.900478 6.128613 7.467408 8.477632 8.320651 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654302 4.734723 5.439768 5.222878 47 H 4.008387 4.727613 5.639643 5.960344 5.406270 48 H 2.666761 3.192207 3.928297 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005969 4.958744 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857474 8.727999 8.554341 5.229404 5.206397 37 H 9.148607 8.359655 9.278996 5.640849 6.817412 38 H 11.046497 9.108826 10.906895 7.030395 8.943285 39 H 9.448908 7.389610 9.498293 5.025231 8.085042 40 H 7.131767 6.464452 7.579312 2.761454 5.629924 41 H 3.369445 5.293488 4.221888 3.170551 4.522595 42 H 3.390731 8.017057 4.853241 6.933336 6.064453 43 H 2.136240 8.028714 4.130997 6.557885 4.576310 44 H 2.806423 5.154479 2.687430 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019868 46 H 4.248286 7.414986 6.252133 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890620 5.742587 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313418 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301529 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811197 10.096619 7.340893 5.439285 42 H 11.095206 12.250920 13.927992 11.582132 9.496012 43 H 9.728919 11.173574 13.144594 11.552273 9.241172 44 H 6.036947 7.111098 9.066893 8.311503 6.116879 45 H 4.828997 5.526237 7.347001 6.683751 4.608262 46 H 5.810311 6.879193 8.455288 6.376660 4.040552 47 H 5.373041 6.965504 8.863768 7.540642 5.153423 48 H 6.703481 8.112983 9.925168 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473495 5.985224 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495128 6.394542 6.057687 4.767559 4.406539 47 H 4.897052 6.874103 5.985670 4.912787 4.822188 48 H 3.556631 5.132395 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583610611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000024 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3254 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1333 709. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000031 -0.000000125 -0.000000126 2 9 0.000000180 0.000000587 0.000000307 3 9 0.000000247 0.000000884 0.000000213 4 8 0.000000078 0.000000140 -0.000000065 5 7 0.000000019 -0.000000025 0.000000657 6 7 0.000000085 -0.000000134 0.000000449 7 7 0.000000418 0.000000040 0.000000880 8 7 -0.000000055 -0.000000123 -0.000000359 9 7 -0.000000446 -0.000001281 -0.000000665 10 6 0.000000048 -0.000000063 0.000000624 11 6 0.000000201 0.000000081 0.000000668 12 6 0.000000153 0.000000100 0.000000294 13 6 0.000000043 0.000000288 0.000000077 14 6 0.000000008 0.000000155 -0.000000110 15 6 0.000000009 0.000000469 -0.000000288 16 6 -0.000000018 0.000000017 -0.000000130 17 6 -0.000000224 -0.000000308 -0.000000343 18 6 -0.000000174 -0.000000355 -0.000000261 19 6 -0.000000336 -0.000001134 -0.000000563 20 6 -0.000000192 -0.000000562 -0.000000407 21 6 -0.000000270 -0.000000801 -0.000000367 22 6 -0.000000326 -0.000000992 -0.000000469 23 6 -0.000000297 -0.000000963 -0.000000476 24 6 -0.000000231 -0.000000708 -0.000000467 25 6 -0.000000222 -0.000000484 -0.000000462 26 6 0.000000173 0.000000473 0.000000185 27 6 0.000000148 0.000000581 0.000000185 28 6 0.000000171 0.000000843 0.000000231 29 6 0.000000313 0.000000933 0.000000363 30 6 0.000000259 0.000000870 0.000000400 31 6 0.000000202 0.000000647 0.000000252 32 1 0.000000074 -0.000000272 0.000000702 33 1 0.000000192 0.000000366 0.000000689 34 1 -0.000000032 -0.000000030 0.000000007 35 1 0.000000082 0.000000345 0.000000002 36 1 -0.000000203 -0.000000487 -0.000000380 37 1 -0.000000250 -0.000000858 -0.000000353 38 1 -0.000000360 -0.000001171 -0.000000486 39 1 -0.000000253 -0.000000667 -0.000000536 40 1 -0.000000149 -0.000000339 -0.000000408 41 1 0.000000113 0.000000465 0.000000099 42 1 0.000000326 0.000001136 0.000000413 43 1 0.000000307 0.000000984 0.000000441 44 1 0.000000125 0.000000174 0.000000438 45 1 0.000000052 -0.000000092 0.000000248 46 1 -0.000000012 0.000000359 -0.000000387 47 1 -0.000000011 0.000000426 -0.000000457 48 1 0.000000063 0.000000610 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000444 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 0.000000031 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= -4.27D-11 DEPred=-1.22D-11 R= 3.50D+00 Trust test= 3.50D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -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 0.00247 0.00307 0.00387 0.00485 Eigenvalues --- 0.00810 0.00947 0.01331 0.01458 0.01627 Eigenvalues --- 0.01794 0.01895 0.02040 0.02066 0.02067 Eigenvalues --- 0.02129 0.02141 0.02161 0.02174 0.02185 Eigenvalues --- 0.02195 0.02202 0.02212 0.02227 0.02232 Eigenvalues --- 0.02243 0.02256 0.02263 0.02292 0.02404 Eigenvalues --- 0.02443 0.02488 0.03095 0.04521 0.04664 Eigenvalues --- 0.04851 0.05182 0.05467 0.05554 0.05574 Eigenvalues --- 0.05633 0.05953 0.06217 0.06654 0.07144 Eigenvalues --- 0.07332 0.08435 0.08757 0.09764 0.12578 Eigenvalues --- 0.15089 0.15351 0.15828 0.15913 0.15937 Eigenvalues --- 0.15994 0.16001 0.16004 0.16013 0.16015 Eigenvalues --- 0.16023 0.16094 0.16145 0.16908 0.18685 Eigenvalues --- 0.19211 0.19422 0.20659 0.21677 0.22032 Eigenvalues --- 0.22239 0.22555 0.22944 0.23359 0.23695 Eigenvalues --- 0.24085 0.24454 0.24711 0.24821 0.24966 Eigenvalues --- 0.25061 0.25157 0.25615 0.25827 0.26948 Eigenvalues --- 0.27448 0.28690 0.29324 0.29610 0.30956 Eigenvalues --- 0.32469 0.33672 0.34372 0.34447 0.34539 Eigenvalues --- 0.34624 0.34690 0.34759 0.34835 0.35331 Eigenvalues --- 0.35414 0.35453 0.35466 0.35496 0.35503 Eigenvalues --- 0.35711 0.35931 0.35967 0.36478 0.36739 Eigenvalues --- 0.39173 0.40319 0.40945 0.41795 0.42317 Eigenvalues --- 0.43081 0.44028 0.45350 0.45493 0.46565 Eigenvalues --- 0.46712 0.46839 0.46944 0.47531 0.47638 Eigenvalues --- 0.47994 0.48245 0.49706 0.51281 0.51957 Eigenvalues --- 0.52457 0.53913 0.54148 0.56170 0.59144 Eigenvalues --- 0.62799 0.67451 1.25942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.65514624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14451722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000019 0.000004 NO Predicted change in Energy=-7.504090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977251 6.694373 2 9 0 -2.005375 10.811610 2.790465 3 9 0 2.380426 9.362859 -0.051221 4 8 0 1.084752 8.431531 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111524 10.935101 5.962653 7 7 0 2.702802 12.624619 4.577914 8 7 0 -0.487057 7.380680 6.491408 9 7 0 3.763377 4.203126 11.978395 10 6 0 3.037983 11.809899 5.611606 11 6 0 1.483568 12.211749 4.279360 12 6 0 -0.111176 10.438715 5.109423 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350911 8.340591 4.375887 15 6 0 -1.363112 7.114368 3.453562 16 6 0 -1.472200 7.893357 5.806946 17 6 0 -2.182726 7.278567 8.051757 18 6 0 -0.862547 7.032627 7.771373 19 6 0 2.980401 4.686041 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109194 6.369101 10.064292 22 6 0 0.820804 5.793634 10.914434 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266429 5.349707 9.015736 25 6 0 1.326851 5.924548 8.174059 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182085 9.293444 1.967005 28 6 0 1.293241 9.720933 0.652485 29 6 0 0.324968 10.502236 0.040649 30 6 0 -0.793886 10.863896 0.784489 31 6 0 -0.902679 10.436145 2.097902 32 1 0 3.987972 11.865129 6.126152 33 1 0 0.841892 12.607218 3.504377 34 1 0 0.914041 7.995905 5.326339 35 1 0 -2.211647 8.972417 4.139679 36 1 0 -2.732901 7.070634 8.958192 37 1 0 -1.018923 6.784526 10.485366 38 1 0 0.632214 5.747649 11.981601 39 1 0 3.191828 4.952232 8.612751 40 1 0 1.515723 5.973357 7.107561 41 1 0 1.958471 8.684674 2.413068 42 1 0 0.446201 10.817709 -0.989489 43 1 0 -1.583708 11.472972 0.358732 44 1 0 -0.939513 11.090528 4.826716 45 1 0 -0.259671 10.114535 6.140911 46 1 0 -0.479555 6.497711 3.633357 47 1 0 -2.255041 6.509371 3.635961 48 1 0 -1.366251 7.421433 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441768 3.897761 5.612011 2.845482 0.000000 6 N 5.920270 5.198738 6.221811 3.090982 1.350321 7 N 7.628561 5.352467 5.672028 4.495777 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350310 12.703095 13.162335 9.025006 10.171306 10 C 7.203508 5.864374 6.203870 4.066305 2.082285 11 C 6.599086 4.043503 5.260652 3.805907 1.346386 12 C 4.088022 3.017384 5.830763 2.422730 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847640 15 C 3.716402 3.810748 5.599401 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262555 17 C 1.715142 6.339956 9.530209 4.984417 5.918963 18 C 2.543650 6.355802 8.782929 4.081287 5.337499 19 C 8.190298 11.585781 12.261003 7.989885 9.170510 20 C 3.983503 7.641128 9.482815 4.759614 6.048885 21 C 4.700519 8.731549 10.839022 6.081970 7.041956 22 C 6.074956 9.958225 11.636898 6.969672 7.953084 23 C 6.765800 10.227048 11.220422 6.775629 8.001835 24 C 6.297190 9.318514 9.916053 5.618720 7.141979 25 C 4.981782 7.998137 8.977039 4.480362 6.117882 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688282 29 C 7.840136 3.617692 2.351920 4.946945 5.164066 30 C 6.926089 2.344010 3.609401 4.797782 4.726218 31 C 5.605758 1.355196 4.068102 3.686298 3.693444 32 H 7.985885 6.939518 6.856056 4.792243 3.124365 33 H 6.789754 3.441047 5.053240 4.292454 2.136650 34 H 4.112712 4.783497 5.739077 0.977009 3.225527 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048349 6.842609 37 H 4.424841 8.740824 11.367631 6.583234 7.290763 38 H 6.772131 10.820239 12.685220 7.990775 8.800908 39 H 7.122530 9.759214 9.755840 5.806797 7.471017 40 H 4.925250 7.378627 7.967722 3.632109 5.621587 41 H 6.562391 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133625 43 H 7.366601 2.555099 4.509434 5.767361 5.456929 44 H 4.157033 2.315205 6.148261 3.360971 2.073204 45 H 3.491421 3.841729 6.773303 2.726983 2.042216 46 H 4.211112 4.652776 5.474000 2.623820 5.181773 47 H 3.465803 4.391635 6.574591 3.942370 5.961596 48 H 4.611162 3.471376 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429273 0.000000 9 N 9.178086 11.261150 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946114 0.000000 11 C 2.204004 1.321411 5.667075 11.340666 2.086282 12 C 2.432035 3.602659 3.376795 10.053731 3.471245 13 C 3.301940 4.417500 2.973570 10.018737 4.295436 14 C 4.608445 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939646 3.172838 10.364796 6.787842 16 C 4.703140 6.428530 1.304543 8.894709 5.976555 17 C 6.014581 8.032200 2.306601 7.760989 7.330969 18 C 5.229328 7.360725 1.378566 6.863256 6.534605 19 C 8.242610 10.384627 6.487647 1.162970 9.095872 20 C 5.618645 7.859332 2.462813 5.393771 6.839199 21 C 6.527127 8.782891 3.732503 4.832395 7.702819 22 C 7.254018 9.505565 4.877743 3.510052 8.320535 23 C 7.185689 9.394220 5.090325 2.592351 8.158658 24 C 6.367255 8.532821 4.251914 3.511815 7.342852 25 C 5.532781 7.727642 2.870871 4.834555 6.643154 26 C 4.040228 4.387076 4.430798 11.355584 4.673327 27 C 4.418608 4.497350 5.187959 11.523989 4.802085 28 C 5.508328 5.082052 6.537527 12.838380 5.656924 29 C 6.200749 5.544852 7.212197 13.928792 6.332930 30 C 5.938001 5.451334 6.692971 13.799929 6.235319 31 C 4.926528 4.892788 5.367634 12.579616 5.455469 32 H 2.100652 2.150704 6.345831 9.643935 1.081798 33 H 3.232811 2.148434 6.164833 12.287100 3.146260 34 H 3.236933 5.018446 1.923269 8.170296 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883009 8.920788 3.350368 7.716596 8.183115 37 H 6.890712 9.102522 4.073080 5.635881 8.091131 38 H 8.082436 10.314778 5.836248 3.491381 9.116767 39 H 6.632104 8.682430 4.891999 3.495051 7.487198 40 H 5.126860 7.214399 2.524149 5.648955 6.214530 41 H 4.205639 4.556726 4.930909 10.716223 4.600329 42 H 7.149780 6.273209 8.285406 14.930586 7.160743 43 H 6.734090 6.123884 7.453805 14.712530 7.004730 44 H 3.259346 3.960024 4.091318 10.986355 4.117526 45 H 2.515486 4.185657 2.765595 9.230704 3.745523 46 H 5.641785 6.968400 2.991345 9.638841 6.671274 47 H 6.638333 7.928666 3.469658 10.542122 7.746927 48 H 6.090852 6.953588 4.180228 11.327959 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211725 4.789069 4.819100 3.915589 4.673556 18 C 6.672460 4.387707 4.272789 3.671321 4.347498 19 C 10.377974 8.975828 8.934456 8.921990 9.263419 20 C 7.387288 5.369414 5.286383 4.934340 5.478749 21 C 8.374895 6.411902 6.531474 6.147080 6.769748 22 C 9.255034 7.492898 7.598798 7.345471 7.885330 23 C 9.259108 7.685869 7.634347 7.544826 7.934189 24 C 8.374590 6.841805 6.603042 6.599904 6.872072 25 C 7.397441 5.642483 5.347174 5.237727 5.561894 26 C 3.316195 2.517892 1.524981 2.537841 2.998738 27 C 3.735557 3.585940 2.534092 3.623080 3.665549 28 C 4.403932 4.727780 3.809470 4.770807 4.657942 29 C 4.715025 5.087901 4.353908 5.125970 5.096591 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589948 4.875656 5.919124 34 H 4.381081 2.658090 1.923804 2.480357 3.077307 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130261 5.747211 5.878398 4.951789 5.672670 37 H 8.615783 6.563373 6.822476 6.313263 7.047945 38 H 10.091279 8.353775 8.560457 8.276656 8.864350 39 H 8.625371 7.299633 6.944813 7.075908 7.213844 40 H 6.849620 5.155461 4.630767 4.613397 4.789708 41 H 4.018561 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176810 6.060450 43 H 5.032424 5.080069 4.700885 5.099366 5.350146 44 H 2.725446 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076299 4.224451 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556104 10.533277 7.373754 28 C 6.128309 8.532100 7.909044 11.868539 8.753721 29 C 6.579228 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221719 7.968682 12.739381 9.100331 31 C 4.532894 6.859826 6.616178 11.498362 7.771878 32 H 6.759463 7.926034 7.041830 8.887164 7.135281 33 H 5.733876 7.630302 7.224157 11.294905 8.086360 34 H 2.436318 4.187176 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940127 37 H 4.829346 2.742438 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883229 4.633996 2.675818 3.408380 40 H 3.782285 4.034055 2.686794 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768498 6.907813 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519901 8.782625 8.670870 13.633833 9.877283 44 H 3.386223 5.145631 5.014329 9.892371 6.135869 45 H 2.552526 3.923288 3.538365 8.138935 4.486233 46 H 2.767248 4.799249 4.189987 8.574628 5.085814 47 H 2.690991 4.482873 4.394823 9.432149 5.580343 48 H 3.436270 5.707381 5.404079 10.242600 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040300 9.082603 9.038866 7.930653 6.719310 27 C 8.705472 9.614348 9.370980 8.149446 7.063847 28 C 10.088792 10.997931 10.730238 9.486764 8.425423 29 C 10.851025 11.859848 11.718468 10.529484 9.386765 30 C 10.333767 11.442490 11.463917 10.369438 9.137857 31 C 8.979635 10.112099 10.194820 9.152679 7.889550 32 H 7.905823 8.355935 8.091666 7.332403 6.823928 33 H 9.102262 10.066495 10.126400 9.223658 8.166958 34 H 5.112896 6.007121 5.854244 4.737401 3.545482 35 H 6.804309 8.074512 8.404142 7.546730 6.171443 36 H 2.932481 4.252814 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051278 8.676758 7.403518 6.419210 42 H 11.928314 12.926138 12.755880 11.546290 10.425411 43 H 11.064429 12.225359 12.329759 11.281031 10.016771 44 H 7.100247 8.259305 8.573401 7.796344 6.559608 45 H 5.426218 6.528717 6.830074 6.111415 4.920034 46 H 6.442875 7.429720 7.308384 6.150475 4.920325 47 H 6.778480 7.934058 8.088426 7.122534 5.810878 48 H 7.832886 8.935623 8.935811 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645134 5.637825 6.466853 7.232456 7.238922 33 H 3.156611 3.668835 4.082603 4.086022 3.621150 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342486 9.148857 10.519227 11.167790 10.526107 38 H 10.060725 10.638005 12.023844 12.856394 12.392945 39 H 8.154350 8.188475 9.471588 10.606714 10.588455 40 H 5.900456 6.128589 7.467385 8.477611 8.320631 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928000 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008387 4.727611 5.639641 5.960342 5.406270 48 H 2.666760 3.192206 3.928295 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495172 0.000000 33 H 3.120138 4.161997 0.000000 34 H 4.435994 5.005961 4.958726 0.000000 35 H 2.832798 7.123843 4.789519 3.483054 0.000000 36 H 7.857478 8.727987 8.554357 5.229404 5.206396 37 H 9.148627 8.359681 9.279041 5.640864 6.817420 38 H 11.046511 9.108840 10.906925 7.030406 8.943290 39 H 9.448892 7.389531 9.498237 5.025213 8.085037 40 H 7.131748 6.464376 7.579255 2.761426 5.629918 41 H 3.369445 5.293501 4.221855 3.170550 4.522596 42 H 3.390731 8.017080 4.853220 6.933335 6.064456 43 H 2.136241 8.028732 4.130996 6.557885 4.576313 44 H 2.806421 5.154478 2.687440 3.641700 2.564516 45 H 4.106435 4.594265 3.791863 2.555332 3.019863 46 H 4.248284 7.414985 6.252115 2.655726 3.062789 47 H 4.428776 8.594207 6.840471 3.887189 2.514401 48 H 3.065554 7.890624 5.742573 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313404 0.000000 38 H 4.713310 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762316 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811211 10.096629 7.340870 5.439259 42 H 11.095207 12.250937 13.928004 11.582112 9.495991 43 H 9.728923 11.173595 13.144609 11.552257 9.241154 44 H 6.036960 7.111138 9.066922 8.311481 6.116852 45 H 4.829004 5.526275 7.347028 6.683728 4.608231 46 H 5.810308 6.879187 8.455283 6.376671 4.040566 47 H 5.373036 6.965490 8.863757 7.540657 5.153443 48 H 6.703478 8.112980 9.925165 8.087684 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085394 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767561 4.406540 47 H 4.897050 6.874101 5.985670 4.912791 4.822187 48 H 3.556631 5.132393 4.544117 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586245413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2210 1158. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000070 -0.000000045 -0.000000192 2 9 0.000000223 0.000000550 0.000000321 3 9 0.000000229 0.000000896 0.000000217 4 8 0.000000052 0.000000140 -0.000000092 5 7 0.000000202 0.000000120 0.000000342 6 7 0.000000089 -0.000000134 0.000000712 7 7 -0.000000072 0.000000142 0.000000777 8 7 -0.000000093 -0.000000113 -0.000000186 9 7 -0.000000406 -0.000001287 -0.000000628 10 6 0.000000217 -0.000000339 0.000000586 11 6 0.000000220 0.000000218 0.000000695 12 6 0.000000117 0.000000027 0.000000283 13 6 0.000000119 0.000000264 0.000000140 14 6 0.000000062 0.000000211 -0.000000094 15 6 -0.000000008 0.000000417 -0.000000300 16 6 -0.000000099 -0.000000030 -0.000000223 17 6 -0.000000099 -0.000000361 -0.000000397 18 6 -0.000000131 -0.000000408 -0.000000180 19 6 -0.000000380 -0.000001156 -0.000000602 20 6 -0.000000202 -0.000000529 -0.000000413 21 6 -0.000000252 -0.000000786 -0.000000449 22 6 -0.000000266 -0.000000982 -0.000000481 23 6 -0.000000342 -0.000000914 -0.000000511 24 6 -0.000000321 -0.000000691 -0.000000530 25 6 -0.000000186 -0.000000551 -0.000000370 26 6 0.000000159 0.000000512 0.000000181 27 6 0.000000197 0.000000562 0.000000152 28 6 0.000000218 0.000000800 0.000000241 29 6 0.000000300 0.000000973 0.000000338 30 6 0.000000258 0.000000870 0.000000394 31 6 0.000000112 0.000000671 0.000000264 32 1 0.000000151 -0.000000263 0.000000748 33 1 0.000000285 0.000000296 0.000000805 34 1 -0.000000048 -0.000000025 0.000000033 35 1 0.000000075 0.000000374 -0.000000019 36 1 -0.000000183 -0.000000510 -0.000000347 37 1 -0.000000260 -0.000000812 -0.000000345 38 1 -0.000000348 -0.000001155 -0.000000473 39 1 -0.000000270 -0.000000684 -0.000000519 40 1 -0.000000168 -0.000000357 -0.000000408 41 1 0.000000101 0.000000482 0.000000092 42 1 0.000000333 0.000001130 0.000000410 43 1 0.000000305 0.000000977 0.000000456 44 1 0.000000120 0.000000160 0.000000386 45 1 0.000000015 -0.000000070 0.000000289 46 1 -0.000000010 0.000000367 -0.000000388 47 1 -0.000000015 0.000000426 -0.000000453 48 1 0.000000066 0.000000616 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000445 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 0.000000034 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= -1.41D-11 DEPred=-7.50D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -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 --- 0.00227 0.00255 0.00296 0.00388 0.00440 Eigenvalues --- 0.00810 0.00948 0.01332 0.01451 0.01628 Eigenvalues --- 0.01794 0.01895 0.02040 0.02065 0.02067 Eigenvalues --- 0.02129 0.02141 0.02159 0.02174 0.02185 Eigenvalues --- 0.02195 0.02202 0.02212 0.02227 0.02232 Eigenvalues --- 0.02243 0.02256 0.02262 0.02292 0.02403 Eigenvalues --- 0.02445 0.02488 0.03093 0.04517 0.04675 Eigenvalues --- 0.04835 0.05181 0.05467 0.05555 0.05584 Eigenvalues --- 0.05709 0.05969 0.06193 0.06663 0.07203 Eigenvalues --- 0.07359 0.08431 0.08744 0.09763 0.12554 Eigenvalues --- 0.15080 0.15338 0.15839 0.15899 0.15936 Eigenvalues --- 0.15994 0.16001 0.16004 0.16013 0.16015 Eigenvalues --- 0.16023 0.16098 0.16144 0.16886 0.18705 Eigenvalues --- 0.19213 0.19333 0.20646 0.21665 0.22037 Eigenvalues --- 0.22301 0.22549 0.22945 0.23347 0.23694 Eigenvalues --- 0.24079 0.24451 0.24694 0.24813 0.24966 Eigenvalues --- 0.25055 0.25157 0.25623 0.25823 0.26932 Eigenvalues --- 0.27405 0.28636 0.29328 0.29599 0.30962 Eigenvalues --- 0.32475 0.33658 0.34355 0.34447 0.34537 Eigenvalues --- 0.34621 0.34691 0.34754 0.34816 0.35332 Eigenvalues --- 0.35414 0.35453 0.35465 0.35495 0.35503 Eigenvalues --- 0.35711 0.35932 0.35967 0.36456 0.36738 Eigenvalues --- 0.39172 0.40322 0.40913 0.41791 0.42311 Eigenvalues --- 0.43076 0.44020 0.45334 0.45495 0.46549 Eigenvalues --- 0.46720 0.46843 0.46976 0.47518 0.47617 Eigenvalues --- 0.47985 0.48211 0.49656 0.51248 0.51884 Eigenvalues --- 0.52552 0.53913 0.54158 0.56189 0.59144 Eigenvalues --- 0.62726 0.67369 1.25929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.87737722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27088997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 0.00000 0.00000 -0.00000 -0.00000 0.03941 D14 -1.56875 0.00000 0.00000 0.00001 0.00001 -1.56874 D15 2.56797 0.00000 0.00000 0.00001 0.00001 2.56798 D16 0.52849 0.00000 0.00000 0.00001 0.00001 0.52850 D17 1.53700 0.00000 0.00000 0.00002 0.00002 1.53702 D18 -0.60946 0.00000 0.00000 0.00002 0.00002 -0.60945 D19 -2.64894 0.00000 0.00000 0.00002 0.00002 -2.64893 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 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0.00000 0.00000 3.14115 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 -0.00000 0.00000 0.00000 0.00000 -3.11619 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13362 0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000018 0.000004 NO Predicted change in Energy=-7.028949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977252 6.694371 2 9 0 -2.005373 10.811605 2.790466 3 9 0 2.380433 9.362868 -0.051219 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112906 11.207001 5.095352 6 7 0 2.111530 10.935101 5.962639 7 7 0 2.702780 12.624642 4.577917 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763370 4.203116 11.978397 10 6 0 3.037979 11.809911 5.611594 11 6 0 1.483547 12.211766 4.279369 12 6 0 -0.111176 10.438710 5.109425 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340586 4.375884 15 6 0 -1.363105 7.114363 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182723 7.278568 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109181 6.369127 10.064295 22 6 0 0.820814 5.793659 10.914438 23 6 0 2.016783 5.278592 10.393130 24 6 0 2.266413 5.349673 9.015734 25 6 0 1.326837 5.924517 8.174056 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502241 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987972 11.865142 6.126131 33 1 0 0.841860 12.607240 3.504397 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732898 7.070636 8.958192 37 1 0 -1.018899 6.784577 10.485370 38 1 0 0.632235 5.747695 11.981608 39 1 0 3.191801 4.952175 8.612747 40 1 0 1.515699 5.973304 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358735 44 1 0 -0.939516 11.090519 4.826720 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479547 6.497707 3.633356 47 1 0 -2.255033 6.509365 3.635957 48 1 0 -1.366242 7.421428 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441763 3.897756 5.612009 2.845487 0.000000 6 N 5.920274 5.198733 6.221793 3.090978 1.350321 7 N 7.628555 5.352457 5.672034 4.495792 2.192064 8 N 2.556261 5.270059 7.413334 2.768833 4.376027 9 N 9.350309 12.703094 13.162341 9.025008 10.171316 10 C 7.203510 5.864365 6.203857 4.066309 2.082285 11 C 6.599077 4.043494 5.260667 3.805923 1.346386 12 C 4.088016 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057252 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530211 4.984416 5.918960 18 C 2.543650 6.355798 8.782931 4.081287 5.337500 19 C 8.190297 11.585779 12.261009 7.989886 9.170519 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731537 10.839017 6.081962 7.041940 22 C 6.074956 9.958215 11.636894 6.969665 7.953072 23 C 6.765799 10.227046 11.220426 6.775631 8.001842 24 C 6.297188 9.318520 9.916066 5.618731 7.142007 25 C 4.981781 7.998143 8.977052 4.480375 6.117910 26 C 5.265520 2.375785 3.626384 2.357952 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985890 6.939510 6.856035 4.792245 3.124365 33 H 6.789739 3.441038 5.053272 4.292475 2.136650 34 H 4.112712 4.783496 5.739078 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250171 10.609899 6.048348 6.842606 37 H 4.424842 8.740803 11.367618 6.583218 7.290729 38 H 6.772132 10.820224 12.685212 7.990764 8.800885 39 H 7.122528 9.759227 9.755862 5.806815 7.471059 40 H 4.925247 7.378642 7.967744 3.632136 5.621635 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133620 43 H 7.366596 2.555098 4.509434 5.767361 5.456923 44 H 4.157020 2.315205 6.148262 3.360971 2.073203 45 H 3.491417 3.841731 6.773302 2.726982 2.042217 46 H 4.211115 4.652776 5.474005 2.623819 5.181775 47 H 3.465809 4.391634 6.574594 3.942370 5.961597 48 H 4.611165 3.471378 4.882540 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178101 11.261175 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946140 0.000000 11 C 2.204004 1.321411 5.667082 11.340683 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301936 4.417505 2.973570 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014587 8.032199 2.306601 7.760988 7.330975 18 C 5.229336 7.360731 1.378566 6.863255 6.534615 19 C 8.242625 10.384650 6.487646 1.162970 9.095896 20 C 5.618656 7.859343 2.462813 5.393771 6.839213 21 C 6.527117 8.782878 3.732500 4.832395 7.702811 22 C 7.254012 9.505558 4.877741 3.510052 8.320532 23 C 7.185703 9.394241 5.090325 2.592351 8.158679 24 C 6.367290 8.532867 4.251916 3.511815 7.342898 25 C 5.532817 7.727685 2.870873 4.834555 6.643198 26 C 4.040218 4.387077 4.430798 11.355586 4.673320 27 C 4.418593 4.497356 5.187961 11.523993 4.802076 28 C 5.508311 5.082055 6.537529 12.838385 5.656911 29 C 6.200734 5.544848 7.212198 13.928795 6.332915 30 C 5.937989 5.451326 6.692971 13.799931 6.235306 31 C 4.926518 4.892782 5.367633 12.579617 5.455458 32 H 2.100652 2.150704 6.345844 9.643967 1.081798 33 H 3.232811 2.148434 6.164838 12.287115 3.146260 34 H 3.236935 5.018461 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883016 8.920784 3.350368 7.716593 8.183120 37 H 6.890685 9.102487 4.073075 5.635882 8.091102 38 H 8.082418 10.314757 5.836245 3.491381 9.116750 39 H 6.632154 8.682497 4.892003 3.495051 7.487264 40 H 5.126916 7.214467 2.524155 5.648955 6.214596 41 H 4.205624 4.556738 4.930912 10.716228 4.600322 42 H 7.149764 6.273204 8.285407 14.930589 7.160727 43 H 6.734079 6.123872 7.453804 14.712531 7.004715 44 H 3.259348 3.960020 4.091313 10.986353 4.117526 45 H 2.515491 4.185656 2.765594 9.230702 3.745526 46 H 5.641782 6.968410 2.991344 9.638838 6.671276 47 H 6.638333 7.928670 3.469657 10.542119 7.746929 48 H 6.090847 6.953592 4.180227 11.327957 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481359 17 C 7.211719 4.789063 4.819098 3.915589 4.673559 18 C 6.672461 4.387702 4.272788 3.671321 4.347498 19 C 10.377990 8.975828 8.934456 8.921989 9.263418 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374878 6.411883 6.531464 6.147077 6.769751 22 C 9.255023 7.492882 7.598790 7.345468 7.885332 23 C 9.259121 7.685868 7.634347 7.544825 7.934187 24 C 8.374625 6.841818 6.603051 6.599906 6.872067 25 C 7.397476 5.642498 5.347184 5.237730 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715029 5.087900 4.353908 5.125970 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688589 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589959 4.875659 5.919134 34 H 4.381095 2.658090 1.923804 2.480358 3.077306 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130253 5.747204 5.878396 4.951789 5.672673 37 H 8.615745 6.563340 6.822457 6.313257 7.047949 38 H 10.091255 8.353752 8.560445 8.276652 8.864354 39 H 8.625425 7.299657 6.944829 7.075912 7.213837 40 H 6.849677 5.155492 4.630789 4.613402 4.789698 41 H 4.018579 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032418 5.080069 4.700885 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176174 46 H 6.076310 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533281 7.373755 28 C 6.128309 8.532100 7.909045 11.868543 8.753723 29 C 6.579228 8.992130 8.556429 12.919288 9.552185 30 C 5.874460 8.221716 7.968680 12.739383 9.100330 31 C 4.532893 6.859822 6.616176 11.498362 7.771877 32 H 6.759471 7.926044 7.041843 8.887194 7.135300 33 H 5.733875 7.630290 7.224155 11.294917 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768502 6.907816 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519899 8.782621 8.670867 13.633834 9.877281 44 H 3.386217 5.145619 5.014320 9.892368 6.135862 45 H 2.552526 3.923282 3.538360 8.138932 4.486228 46 H 2.767248 4.799252 4.189988 8.574626 5.085814 47 H 2.690992 4.482878 4.394825 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930663 6.719320 27 C 8.705465 9.614342 9.370983 8.149458 7.063859 28 C 10.088785 10.997926 10.730241 9.486776 8.425435 29 C 10.851016 11.859842 11.718470 10.529494 9.386776 30 C 10.333757 11.442482 11.463918 10.369447 9.137866 31 C 8.979624 10.112090 10.194820 9.152687 7.889558 32 H 7.905819 8.355937 8.091693 7.332455 6.823977 33 H 9.102242 10.066481 10.126410 9.223690 8.166989 34 H 5.112888 6.007115 5.854244 4.737411 3.545494 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051274 8.676762 7.403531 6.419224 42 H 11.928306 12.926132 12.755883 11.546301 10.425421 43 H 11.064419 12.225350 12.329759 11.281039 10.016779 44 H 7.100225 8.259286 8.573396 7.796354 6.559619 45 H 5.426197 6.528699 6.830071 6.111426 4.920048 46 H 6.442879 7.429723 7.308382 6.150469 4.920318 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466834 7.232437 7.238906 33 H 3.156628 3.668863 4.082631 4.086041 3.621159 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217266 37 H 8.342469 9.148842 10.519212 11.167774 10.526089 38 H 10.060713 10.637995 12.023834 12.856382 12.392932 39 H 8.154367 8.188495 9.471608 10.606732 10.588472 40 H 5.900476 6.128612 7.467406 8.477631 8.320649 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654302 4.734723 5.439767 5.222878 47 H 4.008387 4.727613 5.639643 5.960344 5.406270 48 H 2.666761 3.192207 3.928297 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005969 4.958743 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857474 8.727998 8.554342 5.229404 5.206397 37 H 9.148609 8.359657 9.278999 5.640850 6.817412 38 H 11.046498 9.108827 10.906897 7.030396 8.943286 39 H 9.448907 7.389605 9.498289 5.025229 8.085042 40 H 7.131765 6.464447 7.579308 2.761452 5.629924 41 H 3.369445 5.293489 4.221886 3.170551 4.522595 42 H 3.390731 8.017058 4.853239 6.933336 6.064454 43 H 2.136240 8.028715 4.130997 6.557886 4.576310 44 H 2.806422 5.154479 2.687431 3.641699 2.564512 45 H 4.106436 4.594269 3.791858 2.555331 3.019867 46 H 4.248286 7.414986 6.252131 2.655725 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890620 5.742586 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762308 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811198 10.096620 7.340891 5.439284 42 H 11.095206 12.250921 13.927993 11.582130 9.496010 43 H 9.728919 11.173576 13.144595 11.552272 9.241170 44 H 6.036948 7.111101 9.066895 8.311502 6.116877 45 H 4.828997 5.526240 7.347003 6.683749 4.608261 46 H 5.810311 6.879193 8.455288 6.376661 4.040553 47 H 5.373041 6.965503 8.863767 7.540643 5.153424 48 H 6.703481 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057687 4.767559 4.406539 47 H 4.897052 6.874103 5.985670 4.912787 4.822188 48 H 3.556632 5.132395 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583879248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000016 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3168 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2412 71. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000042 -0.000000116 -0.000000173 2 9 0.000000196 0.000000580 0.000000297 3 9 0.000000245 0.000000884 0.000000214 4 8 0.000000051 0.000000151 -0.000000043 5 7 0.000000088 0.000000044 0.000000600 6 7 0.000000072 -0.000000142 0.000000440 7 7 0.000000320 0.000000086 0.000000762 8 7 -0.000000078 -0.000000131 -0.000000314 9 7 -0.000000397 -0.000001310 -0.000000621 10 6 0.000000049 -0.000000147 0.000000730 11 6 0.000000190 0.000000068 0.000000693 12 6 0.000000137 0.000000091 0.000000311 13 6 0.000000051 0.000000283 0.000000087 14 6 0.000000012 0.000000195 -0.000000099 15 6 0.000000014 0.000000454 -0.000000297 16 6 -0.000000026 0.000000021 -0.000000141 17 6 -0.000000191 -0.000000322 -0.000000331 18 6 -0.000000154 -0.000000353 -0.000000291 19 6 -0.000000564 -0.000000998 -0.000000766 20 6 -0.000000202 -0.000000557 -0.000000420 21 6 -0.000000240 -0.000000824 -0.000000314 22 6 -0.000000179 -0.000001058 -0.000000515 23 6 -0.000000241 -0.000000991 -0.000000439 24 6 -0.000000260 -0.000000715 -0.000000312 25 6 -0.000000161 -0.000000524 -0.000000431 26 6 0.000000174 0.000000470 0.000000188 27 6 0.000000146 0.000000580 0.000000189 28 6 0.000000195 0.000000826 0.000000241 29 6 0.000000300 0.000000942 0.000000350 30 6 0.000000251 0.000000874 0.000000400 31 6 0.000000188 0.000000653 0.000000277 32 1 0.000000108 -0.000000260 0.000000713 33 1 0.000000227 0.000000345 0.000000716 34 1 -0.000000020 -0.000000024 -0.000000023 35 1 0.000000080 0.000000338 -0.000000002 36 1 -0.000000207 -0.000000491 -0.000000365 37 1 -0.000000274 -0.000000851 -0.000000358 38 1 -0.000000376 -0.000001169 -0.000000522 39 1 -0.000000286 -0.000000638 -0.000000537 40 1 -0.000000156 -0.000000323 -0.000000418 41 1 0.000000114 0.000000467 0.000000093 42 1 0.000000327 0.000001136 0.000000409 43 1 0.000000310 0.000000983 0.000000443 44 1 0.000000128 0.000000171 0.000000432 45 1 0.000000051 -0.000000091 0.000000242 46 1 -0.000000015 0.000000358 -0.000000387 47 1 -0.000000015 0.000000426 -0.000000455 48 1 0.000000063 0.000000609 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001310 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000038 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= 1.64D-11 DEPred=-7.03D-12 R=-2.33D+00 Trust test=-2.33D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -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 --- 0.00201 0.00246 0.00310 0.00383 0.00507 Eigenvalues --- 0.00810 0.00945 0.01327 0.01465 0.01628 Eigenvalues --- 0.01794 0.01895 0.02040 0.02066 0.02067 Eigenvalues --- 0.02129 0.02140 0.02160 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02212 0.02227 0.02233 Eigenvalues --- 0.02246 0.02256 0.02264 0.02291 0.02405 Eigenvalues --- 0.02442 0.02488 0.03094 0.04526 0.04667 Eigenvalues --- 0.04865 0.05184 0.05467 0.05554 0.05563 Eigenvalues --- 0.05626 0.05954 0.06223 0.06652 0.07126 Eigenvalues --- 0.07355 0.08435 0.08765 0.09764 0.12580 Eigenvalues --- 0.15093 0.15363 0.15818 0.15913 0.15938 Eigenvalues --- 0.15994 0.16001 0.16004 0.16014 0.16016 Eigenvalues --- 0.16024 0.16098 0.16149 0.16910 0.18673 Eigenvalues --- 0.19220 0.19449 0.20707 0.21677 0.22030 Eigenvalues --- 0.22202 0.22550 0.22951 0.23365 0.23694 Eigenvalues --- 0.24082 0.24469 0.24712 0.24818 0.24969 Eigenvalues --- 0.25061 0.25158 0.25639 0.25829 0.26957 Eigenvalues --- 0.27425 0.28656 0.29331 0.29616 0.30967 Eigenvalues --- 0.32474 0.33675 0.34373 0.34448 0.34537 Eigenvalues --- 0.34633 0.34690 0.34760 0.34834 0.35333 Eigenvalues --- 0.35414 0.35453 0.35461 0.35496 0.35504 Eigenvalues --- 0.35711 0.35937 0.35967 0.36472 0.36750 Eigenvalues --- 0.39154 0.40365 0.40827 0.41757 0.42322 Eigenvalues --- 0.43104 0.44013 0.45355 0.45640 0.46562 Eigenvalues --- 0.46715 0.46837 0.46996 0.47518 0.47617 Eigenvalues --- 0.47986 0.48223 0.49694 0.51229 0.52025 Eigenvalues --- 0.52544 0.53946 0.54153 0.56186 0.59177 Eigenvalues --- 0.62799 0.67469 1.25906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.86583080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00817364D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.303385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977254 6.694375 2 9 0 -2.005374 10.811612 2.790465 3 9 0 2.380422 9.362853 -0.051223 4 8 0 1.084752 8.431534 4.468649 5 7 0 1.112913 11.206999 5.095351 6 7 0 2.111523 10.935105 5.962655 7 7 0 2.702807 12.624615 4.577909 8 7 0 -0.487057 7.380682 6.491410 9 7 0 3.763376 4.203123 11.978394 10 6 0 3.037984 11.809900 5.611607 11 6 0 1.483574 12.211745 4.279354 12 6 0 -0.111175 10.438717 5.109423 13 6 0 -0.054420 9.196624 4.176825 14 6 0 -1.350911 8.340593 4.375888 15 6 0 -1.363113 7.114370 3.453565 16 6 0 -1.472200 7.893360 5.806948 17 6 0 -2.182725 7.278568 8.051759 18 6 0 -0.862547 7.032628 7.771374 19 6 0 2.980400 4.686039 11.266888 20 6 0 0.125103 6.437946 8.682747 21 6 0 -0.109200 6.369087 10.064292 22 6 0 0.820798 5.793620 10.914433 23 6 0 2.016787 5.278596 10.393129 24 6 0 2.266435 5.349719 9.015739 25 6 0 1.326857 5.924561 8.174062 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182083 9.293442 1.967004 28 6 0 1.293238 9.720929 0.652483 29 6 0 0.324965 10.502233 0.040647 30 6 0 -0.793887 10.863895 0.784488 31 6 0 -0.902680 10.436145 2.097902 32 1 0 3.987972 11.865131 6.126155 33 1 0 0.841901 12.607211 3.504366 34 1 0 0.914041 7.995906 5.326339 35 1 0 -2.211647 8.972420 4.139680 36 1 0 -2.732901 7.070636 8.958193 37 1 0 -1.018935 6.784501 10.485365 38 1 0 0.632203 5.747623 11.981599 39 1 0 3.191839 4.952255 8.612755 40 1 0 1.515734 5.973381 7.107565 41 1 0 1.958469 8.684672 2.413067 42 1 0 0.446198 10.817705 -0.989491 43 1 0 -1.583709 11.472971 0.358731 44 1 0 -0.939512 11.090531 4.826716 45 1 0 -0.259670 10.114539 6.140910 46 1 0 -0.479557 6.497712 3.633360 47 1 0 -2.255042 6.509373 3.635964 48 1 0 -1.366252 7.421434 2.404888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717248 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441769 3.897761 5.612013 2.845481 0.000000 6 N 5.920270 5.198738 6.221817 3.090984 1.350321 7 N 7.628563 5.352467 5.672027 4.495773 2.192064 8 N 2.556261 5.270062 7.413331 2.768832 4.376023 9 N 9.350310 12.703096 13.162335 9.025007 10.171309 10 C 7.203509 5.864374 6.203876 4.066304 2.082285 11 C 6.599089 4.043503 5.260648 3.805902 1.346386 12 C 4.088024 3.017383 5.830764 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007960 5.879386 2.439124 3.847640 15 C 3.716400 3.810748 5.599399 2.959284 5.057250 16 C 1.738193 4.230796 7.163817 2.935758 4.262556 17 C 1.715142 6.339957 9.530209 4.984417 5.918965 18 C 2.543650 6.355803 8.782928 4.081287 5.337501 19 C 8.190297 11.585782 12.261004 7.989885 9.170513 20 C 3.983503 7.641130 9.482815 4.759615 6.048888 21 C 4.700519 8.731555 10.839027 6.081975 7.041969 22 C 6.074956 9.958230 11.636902 6.969677 7.953095 23 C 6.765800 10.227049 11.220422 6.775630 8.001837 24 C 6.297191 9.318511 9.916049 5.618717 7.141973 25 C 4.981783 7.998134 8.977036 4.480358 6.117874 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840136 3.617692 2.351920 4.946946 5.164067 30 C 6.926089 2.344010 3.609401 4.797781 4.726219 31 C 5.605758 1.355196 4.068102 3.686298 3.693444 32 H 7.985884 6.939519 6.856064 4.792244 3.124365 33 H 6.789758 3.441047 5.053229 4.292447 2.136650 34 H 4.112712 4.783496 5.739076 0.977009 3.225527 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250177 10.609897 6.048349 6.842612 37 H 4.424841 8.740833 11.367639 6.583243 7.290783 38 H 6.772131 10.820246 12.685226 7.990782 8.800925 39 H 7.122531 9.759208 9.755834 5.806790 7.471003 40 H 4.925251 7.378620 7.967714 3.632099 5.621569 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133626 43 H 7.366601 2.555099 4.509434 5.767361 5.456929 44 H 4.157035 2.315205 6.148262 3.360971 2.073204 45 H 3.491423 3.841728 6.773303 2.726983 2.042216 46 H 4.211110 4.652776 5.473999 2.623821 5.181773 47 H 3.465801 4.391635 6.574589 3.942371 5.961595 48 H 4.611161 3.471377 4.882536 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429272 0.000000 9 N 9.178089 11.261150 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946116 0.000000 11 C 2.204004 1.321411 5.667075 11.340668 2.086282 12 C 2.432035 3.602659 3.376796 10.053733 3.471244 13 C 3.301941 4.417499 2.973570 10.018738 4.295437 14 C 4.608445 5.901380 2.478528 10.053491 5.729353 15 C 5.741659 6.939644 3.172837 10.364794 6.787843 16 C 4.703140 6.428530 1.304543 8.894709 5.976554 17 C 6.014581 8.032203 2.306601 7.760989 7.330970 18 C 5.229329 7.360726 1.378566 6.863256 6.534606 19 C 8.242612 10.384627 6.487646 1.162970 9.095874 20 C 5.618647 7.859333 2.462813 5.393771 6.839201 21 C 6.527140 8.782904 3.732504 4.832394 7.702832 22 C 7.254030 9.505577 4.877744 3.510052 8.320547 23 C 7.185692 9.394221 5.090325 2.592351 8.158659 24 C 6.367248 8.532811 4.251913 3.511815 7.342842 25 C 5.532772 7.727631 2.870869 4.834555 6.643143 26 C 4.040232 4.387075 4.430798 11.355585 4.673329 27 C 4.418613 4.497348 5.187959 11.523990 4.802089 28 C 5.508333 5.082051 6.537527 12.838381 5.656929 29 C 6.200753 5.544852 7.212197 13.928792 6.332934 30 C 5.938004 5.451334 6.692971 13.799930 6.235322 31 C 4.926530 4.892788 5.367635 12.579617 5.455471 32 H 2.100652 2.150704 6.345831 9.643937 1.081798 33 H 3.232811 2.148434 6.164832 12.287101 3.146260 34 H 3.236935 5.018443 1.923269 8.170297 4.374821 35 H 5.085782 6.138602 3.322419 10.949545 6.146259 36 H 6.883010 8.920791 3.350368 7.716597 8.183116 37 H 6.890732 9.102545 4.073083 5.635880 8.091152 38 H 8.082453 10.314797 5.836249 3.491381 9.116786 39 H 6.632089 8.682410 4.891998 3.495051 7.487179 40 H 5.126840 7.214376 2.524147 5.648954 6.214507 41 H 4.205645 4.556724 4.930909 10.716224 4.600333 42 H 7.149785 6.273209 8.285407 14.930586 7.160747 43 H 6.734092 6.123885 7.453805 14.712531 7.004732 44 H 3.259345 3.960026 4.091320 10.986357 4.117526 45 H 2.515484 4.185657 2.765597 9.230707 3.745522 46 H 5.641788 6.968397 2.991345 9.638839 6.671274 47 H 6.638334 7.928664 3.469657 10.542120 7.746927 48 H 6.090855 6.953586 4.180228 11.327958 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798899 2.545023 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211728 4.789071 4.819101 3.915589 4.673555 18 C 6.672462 4.387709 4.272790 3.671321 4.347497 19 C 10.377976 8.975830 8.934457 8.921990 9.263418 20 C 7.387291 5.369417 5.286385 4.934340 5.478748 21 C 8.374908 6.411913 6.531480 6.147082 6.769745 22 C 9.255046 7.492907 7.598803 7.345472 7.885328 23 C 9.259110 7.685872 7.634349 7.544826 7.934188 24 C 8.374581 6.841801 6.603040 6.599904 6.872073 25 C 7.397431 5.642478 5.347170 5.237726 5.561895 26 C 3.316192 2.517892 1.524981 2.537841 2.998737 27 C 3.735552 3.585940 2.534092 3.623079 3.665548 28 C 4.403928 4.727780 3.809470 4.770806 4.657941 29 C 4.715022 5.087901 4.353908 5.125969 5.096590 30 C 4.383789 4.399083 3.851565 4.424419 4.637556 31 C 3.688589 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221279 6.632456 7.638493 33 H 1.081084 2.861280 3.589944 4.875654 5.919119 34 H 4.381077 2.658091 1.923804 2.480357 3.077307 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130265 5.747213 5.878399 4.951788 5.672668 37 H 8.615805 6.563389 6.822485 6.313267 7.047942 38 H 10.091297 8.353788 8.560465 8.276658 8.864347 39 H 8.625354 7.299624 6.944807 7.075906 7.213846 40 H 6.849599 5.155448 4.630758 4.613394 4.789711 41 H 4.018556 3.824976 2.724823 3.863037 3.818559 42 H 5.547992 6.136045 5.437770 6.176810 6.060449 43 H 5.032424 5.080069 4.700885 5.099366 5.350146 44 H 2.725448 1.091295 2.189207 2.816852 4.227865 45 H 3.301903 1.091380 2.177688 2.730017 4.176174 46 H 6.076295 4.224452 2.785718 2.169521 1.092367 47 H 6.848959 4.712429 3.515193 2.172167 1.093082 48 H 5.880664 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722939 3.029349 2.503056 3.718134 1.402963 22 C 5.979394 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544712 4.944163 3.764459 2.453139 2.424959 25 C 4.161023 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299709 6.767794 27 C 4.873460 7.239191 6.556104 10.533278 7.373755 28 C 6.128308 8.532100 7.909044 11.868540 8.753722 29 C 6.579228 8.992132 8.556430 12.919285 9.552186 30 C 5.874461 8.221719 7.968683 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498362 7.771879 32 H 6.759462 7.926034 7.041830 8.887165 7.135282 33 H 5.733876 7.630307 7.224159 11.294906 8.086362 34 H 2.436318 4.187177 3.172123 7.107404 3.783535 35 H 2.119182 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829348 2.742435 2.729793 4.583557 2.162950 38 H 6.867242 5.070627 4.648817 2.674285 3.408243 39 H 6.186753 5.883230 4.633996 2.675818 3.408380 40 H 3.782284 4.034057 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768498 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782625 8.670871 13.633834 9.877284 44 H 3.386224 5.145634 5.014331 9.892373 6.135872 45 H 2.552527 3.923291 3.538368 8.138938 4.486236 46 H 2.767248 4.799247 4.189986 8.574626 5.085813 47 H 2.690991 4.482871 4.394822 9.432148 5.580341 48 H 3.436270 5.707380 5.404079 10.242598 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040305 9.082607 9.038868 7.930651 6.719306 27 C 8.705477 9.614352 9.370981 8.149443 7.063843 28 C 10.088797 10.997935 10.730239 9.486761 8.425419 29 C 10.851030 11.859853 11.718469 10.529481 9.386762 30 C 10.333772 11.442495 11.463918 10.369435 9.137854 31 C 8.979640 10.112103 10.194821 9.152676 7.889546 32 H 7.905836 8.355947 8.091667 7.332392 6.823916 33 H 9.102275 10.066507 10.126401 9.223649 8.166949 34 H 5.112901 6.007126 5.854245 4.737399 3.545478 35 H 6.804311 8.074513 8.404142 7.546729 6.171441 36 H 2.932479 4.252813 5.275413 5.287554 4.290686 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257023 9.051282 8.676759 7.403514 6.419206 42 H 11.928318 12.926143 12.755881 11.546287 10.425407 43 H 11.064435 12.225364 12.329760 11.281028 10.016768 44 H 7.100257 8.259314 8.573403 7.796341 6.559604 45 H 5.426230 6.528726 6.830077 6.111411 4.920029 46 H 6.442872 7.429717 7.308382 6.150476 4.920326 47 H 6.778475 7.934054 8.088425 7.122537 5.810881 48 H 7.832884 8.935621 8.935810 7.822516 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645138 5.637830 6.466860 7.232462 7.238926 33 H 3.156604 3.668825 4.082593 4.086013 3.621145 34 H 3.196446 3.611174 4.996441 5.879389 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104271 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342495 9.148865 10.519235 11.167798 10.526116 38 H 10.060732 10.638012 12.023851 12.856400 12.392952 39 H 8.154344 8.188469 9.471582 10.606708 10.588449 40 H 5.900447 6.128580 7.467376 8.477604 8.320624 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654298 4.734718 5.439764 5.222876 47 H 4.008386 4.727610 5.639640 5.960341 5.406269 48 H 2.666759 3.192204 3.928293 4.235702 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495175 0.000000 33 H 3.120133 4.161997 0.000000 34 H 4.435994 5.005962 4.958722 0.000000 35 H 2.832798 7.123843 4.789519 3.483054 0.000000 36 H 7.857478 8.727987 8.554362 5.229405 5.206396 37 H 9.148637 8.359703 9.279063 5.640873 6.817424 38 H 11.046518 9.108859 10.906942 7.030412 8.943293 39 H 9.448886 7.389510 9.498221 5.025207 8.085035 40 H 7.131740 6.464352 7.579235 2.761415 5.629915 41 H 3.369445 5.293508 4.221845 3.170549 4.522595 42 H 3.390731 8.017087 4.853212 6.933335 6.064455 43 H 2.136241 8.028735 4.130993 6.557885 4.576313 44 H 2.806422 5.154478 2.687444 3.641700 2.564516 45 H 4.106435 4.594263 3.791865 2.555333 3.019863 46 H 4.248284 7.414987 6.252109 2.655726 3.062789 47 H 4.428776 8.594208 6.840468 3.887189 2.514401 48 H 3.065554 7.890627 5.742567 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313398 0.000000 38 H 4.713308 2.457659 0.000000 39 H 6.301541 4.959275 4.305050 0.000000 40 H 4.762320 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811219 10.096635 7.340863 5.439249 42 H 11.095207 12.250945 13.928011 11.582106 9.495984 43 H 9.728923 11.173604 13.144616 11.552251 9.241147 44 H 6.036962 7.111154 9.066935 8.311473 6.116840 45 H 4.829006 5.526293 7.347042 6.683719 4.608218 46 H 5.810306 6.879182 8.455279 6.376673 4.040571 47 H 5.373034 6.965483 8.863750 7.540662 5.153451 48 H 6.703477 8.112978 9.925163 8.087685 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085393 1.772528 0.000000 46 H 3.495122 6.394538 6.057685 4.767562 4.406540 47 H 4.897048 6.874100 5.985670 4.912791 4.822187 48 H 3.556629 5.132391 4.544117 4.416971 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586152427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000028 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3108 758. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000060 -0.000000048 -0.000000115 2 9 0.000000192 0.000000556 0.000000335 3 9 0.000000223 0.000000904 0.000000211 4 8 0.000000111 0.000000132 -0.000000240 5 7 0.000000055 -0.000000045 0.000000319 6 7 0.000000119 0.000000009 0.000000806 7 7 -0.000000005 0.000000146 0.000000961 8 7 -0.000000104 -0.000000052 -0.000000287 9 7 -0.000000466 -0.000001234 -0.000000684 10 6 0.000000293 -0.000000362 0.000000386 11 6 0.000000275 0.000000238 0.000000757 12 6 0.000000159 -0.000000012 0.000000252 13 6 0.000000114 0.000000347 0.000000143 14 6 0.000000086 0.000000150 -0.000000110 15 6 -0.000000014 0.000000414 -0.000000278 16 6 -0.000000051 -0.000000096 -0.000000217 17 6 -0.000000171 -0.000000353 -0.000000430 18 6 -0.000000169 -0.000000412 -0.000000095 19 6 -0.000000178 -0.000001307 -0.000000423 20 6 -0.000000184 -0.000000533 -0.000000374 21 6 -0.000000299 -0.000000757 -0.000000512 22 6 -0.000000344 -0.000000939 -0.000000476 23 6 -0.000000385 -0.000000886 -0.000000482 24 6 -0.000000331 -0.000000668 -0.000000671 25 6 -0.000000217 -0.000000533 -0.000000405 26 6 0.000000182 0.000000507 0.000000188 27 6 0.000000210 0.000000556 0.000000135 28 6 0.000000169 0.000000814 0.000000245 29 6 0.000000336 0.000000970 0.000000345 30 6 0.000000280 0.000000861 0.000000378 31 6 0.000000102 0.000000676 0.000000227 32 1 0.000000098 -0.000000266 0.000000722 33 1 0.000000234 0.000000318 0.000000751 34 1 -0.000000082 -0.000000075 0.000000177 35 1 0.000000074 0.000000402 -0.000000021 36 1 -0.000000155 -0.000000521 -0.000000358 37 1 -0.000000240 -0.000000809 -0.000000347 38 1 -0.000000339 -0.000001156 -0.000000439 39 1 -0.000000236 -0.000000707 -0.000000519 40 1 -0.000000171 -0.000000366 -0.000000412 41 1 0.000000100 0.000000484 0.000000101 42 1 0.000000334 0.000001124 0.000000422 43 1 0.000000296 0.000000978 0.000000458 44 1 0.000000114 0.000000172 0.000000362 45 1 0.000000000 -0.000000051 0.000000319 46 1 -0.000000007 0.000000379 -0.000000390 47 1 -0.000000016 0.000000425 -0.000000454 48 1 0.000000068 0.000000626 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001307 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000049 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= 4.50D-11 DEPred=-1.30D-11 R=-3.45D+00 Trust test=-3.45D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -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 --- 0.00222 0.00254 0.00294 0.00387 0.00440 Eigenvalues --- 0.00809 0.00948 0.01334 0.01453 0.01629 Eigenvalues --- 0.01794 0.01896 0.02040 0.02065 0.02067 Eigenvalues --- 0.02129 0.02141 0.02158 0.02174 0.02185 Eigenvalues --- 0.02195 0.02202 0.02212 0.02227 0.02233 Eigenvalues --- 0.02246 0.02257 0.02263 0.02292 0.02403 Eigenvalues --- 0.02448 0.02488 0.03094 0.04518 0.04677 Eigenvalues --- 0.04835 0.05183 0.05468 0.05555 0.05585 Eigenvalues --- 0.05726 0.05973 0.06194 0.06665 0.07223 Eigenvalues --- 0.07379 0.08429 0.08748 0.09770 0.12549 Eigenvalues --- 0.15080 0.15333 0.15832 0.15898 0.15937 Eigenvalues --- 0.15994 0.16001 0.16004 0.16014 0.16016 Eigenvalues --- 0.16024 0.16103 0.16145 0.16881 0.18699 Eigenvalues --- 0.19227 0.19329 0.20692 0.21654 0.22037 Eigenvalues --- 0.22299 0.22547 0.22953 0.23352 0.23696 Eigenvalues --- 0.24075 0.24445 0.24691 0.24811 0.24968 Eigenvalues --- 0.25055 0.25159 0.25648 0.25824 0.26933 Eigenvalues --- 0.27379 0.28617 0.29336 0.29599 0.30975 Eigenvalues --- 0.32487 0.33651 0.34349 0.34448 0.34535 Eigenvalues --- 0.34621 0.34692 0.34741 0.34812 0.35334 Eigenvalues --- 0.35414 0.35452 0.35458 0.35494 0.35504 Eigenvalues --- 0.35712 0.35936 0.35968 0.36448 0.36713 Eigenvalues --- 0.39162 0.40350 0.40909 0.41788 0.42314 Eigenvalues --- 0.43078 0.44025 0.45328 0.45483 0.46532 Eigenvalues --- 0.46732 0.46845 0.46959 0.47505 0.47597 Eigenvalues --- 0.47985 0.48241 0.49576 0.51214 0.51951 Eigenvalues --- 0.52597 0.53970 0.54156 0.56204 0.59147 Eigenvalues --- 0.62741 0.67352 1.25916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.30133620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21938670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 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2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 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-0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.529937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977251 6.694371 2 9 0 -2.005373 10.811605 2.790467 3 9 0 2.380432 9.362868 -0.051219 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112906 11.207001 5.095352 6 7 0 2.111530 10.935101 5.962639 7 7 0 2.702780 12.624643 4.577917 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763370 4.203116 11.978397 10 6 0 3.037979 11.809911 5.611595 11 6 0 1.483547 12.211766 4.279370 12 6 0 -0.111176 10.438710 5.109425 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340586 4.375884 15 6 0 -1.363104 7.114363 3.453560 16 6 0 -1.472198 7.893352 5.806944 17 6 0 -2.182724 7.278568 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109181 6.369128 10.064296 22 6 0 0.820815 5.793660 10.914438 23 6 0 2.016783 5.278592 10.393130 24 6 0 2.266413 5.349672 9.015734 25 6 0 1.326837 5.924516 8.174056 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865142 6.126131 33 1 0 0.841860 12.607241 3.504398 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732898 7.070635 8.958192 37 1 0 -1.018898 6.784579 10.485370 38 1 0 0.632235 5.747697 11.981608 39 1 0 3.191801 4.952174 8.612747 40 1 0 1.515699 5.973303 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358735 44 1 0 -0.939516 11.090520 4.826720 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479548 6.497707 3.633356 47 1 0 -2.255033 6.509365 3.635956 48 1 0 -1.366242 7.421429 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441764 3.897756 5.612009 2.845487 0.000000 6 N 5.920275 5.198733 6.221793 3.090978 1.350321 7 N 7.628556 5.352457 5.672035 4.495792 2.192064 8 N 2.556261 5.270059 7.413334 2.768833 4.376027 9 N 9.350309 12.703094 13.162341 9.025008 10.171315 10 C 7.203511 5.864365 6.203857 4.066309 2.082285 11 C 6.599077 4.043494 5.260667 3.805924 1.346386 12 C 4.088016 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057252 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984416 5.918960 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190296 11.585779 12.261009 7.989886 9.170519 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731537 10.839017 6.081961 7.041939 22 C 6.074956 9.958214 11.636894 6.969665 7.953071 23 C 6.765799 10.227046 11.220426 6.775630 8.001842 24 C 6.297188 9.318520 9.916066 5.618731 7.142007 25 C 4.981780 7.998143 8.977052 4.480375 6.117910 26 C 5.265520 2.375785 3.626384 2.357952 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985891 6.939510 6.856035 4.792245 3.124366 33 H 6.789739 3.441038 5.053273 4.292476 2.136650 34 H 4.112713 4.783496 5.739078 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250171 10.609899 6.048348 6.842607 37 H 4.424842 8.740802 11.367618 6.583217 7.290727 38 H 6.772132 10.820223 12.685211 7.990763 8.800884 39 H 7.122528 9.759227 9.755862 5.806815 7.471060 40 H 4.925247 7.378642 7.967745 3.632136 5.621636 41 H 6.562393 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133620 43 H 7.366596 2.555098 4.509434 5.767361 5.456923 44 H 4.157021 2.315205 6.148262 3.360971 2.073203 45 H 3.491418 3.841731 6.773302 2.726982 2.042217 46 H 4.211115 4.652776 5.474005 2.623819 5.181775 47 H 3.465809 4.391634 6.574593 3.942370 5.961596 48 H 4.611165 3.471377 4.882540 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178101 11.261175 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946139 0.000000 11 C 2.204004 1.321411 5.667082 11.340683 2.086282 12 C 2.432036 3.602659 3.376793 10.053731 3.471245 13 C 3.301936 4.417506 2.973570 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014588 8.032199 2.306602 7.760988 7.330975 18 C 5.229337 7.360731 1.378566 6.863255 6.534615 19 C 8.242624 10.384650 6.487646 1.162970 9.095896 20 C 5.618656 7.859343 2.462813 5.393770 6.839213 21 C 6.527117 8.782877 3.732500 4.832395 7.702810 22 C 7.254011 9.505557 4.877741 3.510052 8.320532 23 C 7.185702 9.394240 5.090325 2.592351 8.158679 24 C 6.367290 8.532867 4.251916 3.511815 7.342898 25 C 5.532817 7.727686 2.870874 4.834555 6.643198 26 C 4.040218 4.387078 4.430798 11.355586 4.673320 27 C 4.418593 4.497357 5.187961 11.523993 4.802076 28 C 5.508311 5.082056 6.537529 12.838384 5.656912 29 C 6.200734 5.544849 7.212198 13.928795 6.332916 30 C 5.937989 5.451327 6.692970 13.799930 6.235306 31 C 4.926518 4.892782 5.367633 12.579617 5.455459 32 H 2.100652 2.150704 6.345844 9.643966 1.081798 33 H 3.232811 2.148434 6.164838 12.287115 3.146260 34 H 3.236935 5.018462 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883017 8.920785 3.350368 7.716593 8.183121 37 H 6.890683 9.102485 4.073075 5.635882 8.091100 38 H 8.082417 10.314755 5.836245 3.491381 9.116749 39 H 6.632155 8.682498 4.892003 3.495051 7.487265 40 H 5.126917 7.214468 2.524155 5.648955 6.214597 41 H 4.205624 4.556739 4.930912 10.716228 4.600322 42 H 7.149764 6.273205 8.285407 14.930589 7.160727 43 H 6.734079 6.123873 7.453804 14.712531 7.004716 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185657 2.765594 9.230701 3.745526 46 H 5.641782 6.968411 2.991344 9.638838 6.671276 47 H 6.638333 7.928671 3.469657 10.542119 7.746929 48 H 6.090847 6.953593 4.180227 11.327957 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481358 17 C 7.211719 4.789063 4.819098 3.915589 4.673559 18 C 6.672461 4.387702 4.272788 3.671321 4.347498 19 C 10.377989 8.975827 8.934456 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374877 6.411883 6.531464 6.147077 6.769751 22 C 9.255023 7.492882 7.598790 7.345468 7.885332 23 C 9.259120 7.685868 7.634347 7.544825 7.934187 24 C 8.374626 6.841818 6.603051 6.599906 6.872067 25 C 7.397476 5.642498 5.347184 5.237730 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125969 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688590 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589960 4.875659 5.919135 34 H 4.381095 2.658090 1.923804 2.480358 3.077306 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130253 5.747205 5.878396 4.951789 5.672673 37 H 8.615744 6.563339 6.822456 6.313257 7.047949 38 H 10.091254 8.353751 8.560444 8.276652 8.864354 39 H 8.625426 7.299657 6.944829 7.075912 7.213836 40 H 6.849678 5.155492 4.630789 4.613402 4.789698 41 H 4.018580 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032419 5.080069 4.700885 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176174 46 H 6.076310 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533281 7.373755 28 C 6.128309 8.532100 7.909045 11.868543 8.753723 29 C 6.579228 8.992130 8.556429 12.919287 9.552185 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771876 32 H 6.759471 7.926045 7.041844 8.887194 7.135300 33 H 5.733875 7.630291 7.224155 11.294917 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768502 6.907816 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386217 5.145620 5.014320 9.892368 6.135862 45 H 2.552526 3.923283 3.538360 8.138932 4.486227 46 H 2.767248 4.799251 4.189988 8.574626 5.085814 47 H 2.690992 4.482878 4.394825 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082595 9.038867 7.930663 6.719320 27 C 8.705464 9.614342 9.370983 8.149458 7.063859 28 C 10.088785 10.997925 10.730241 9.486776 8.425435 29 C 10.851016 11.859841 11.718470 10.529494 9.386776 30 C 10.333757 11.442482 11.463918 10.369447 9.137866 31 C 8.979624 10.112090 10.194820 9.152687 7.889558 32 H 7.905819 8.355936 8.091693 7.332456 6.823978 33 H 9.102241 10.066481 10.126409 9.223691 8.166990 34 H 5.112888 6.007114 5.854244 4.737411 3.545494 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287545 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676762 7.403531 6.419224 42 H 11.928305 12.926132 12.755883 11.546301 10.425421 43 H 11.064418 12.225350 12.329758 11.281039 10.016779 44 H 7.100225 8.259286 8.573396 7.796354 6.559619 45 H 5.426196 6.528698 6.830070 6.111426 4.920048 46 H 6.442878 7.429723 7.308382 6.150469 4.920317 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637811 6.466834 7.232437 7.238906 33 H 3.156628 3.668863 4.082632 4.086042 3.621160 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217266 37 H 8.342468 9.148841 10.519212 11.167773 10.526088 38 H 10.060712 10.637995 12.023834 12.856382 12.392931 39 H 8.154367 8.188495 9.471608 10.606732 10.588472 40 H 5.900476 6.128612 7.467406 8.477631 8.320649 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051195 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654302 4.734723 5.439767 5.222878 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005969 4.958743 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857474 8.727999 8.554342 5.229404 5.206397 37 H 9.148608 8.359655 9.278997 5.640849 6.817412 38 H 11.046497 9.108826 10.906896 7.030395 8.943286 39 H 9.448907 7.389606 9.498290 5.025229 8.085042 40 H 7.131766 6.464448 7.579309 2.761453 5.629924 41 H 3.369445 5.293489 4.221886 3.170551 4.522595 42 H 3.390731 8.017059 4.853240 6.933336 6.064453 43 H 2.136240 8.028715 4.130997 6.557885 4.576310 44 H 2.806422 5.154479 2.687430 3.641699 2.564512 45 H 4.106436 4.594269 3.791858 2.555331 3.019867 46 H 4.248286 7.414986 6.252132 2.655725 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890620 5.742586 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301529 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811197 10.096620 7.340891 5.439284 42 H 11.095206 12.250920 13.927993 11.582131 9.496011 43 H 9.728919 11.173575 13.144594 11.552272 9.241171 44 H 6.036949 7.111100 9.066895 8.311502 6.116877 45 H 4.828998 5.526238 7.347002 6.683750 4.608261 46 H 5.810311 6.879193 8.455288 6.376661 4.040552 47 H 5.373041 6.965504 8.863767 7.540643 5.153424 48 H 6.703481 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057687 4.767559 4.406539 47 H 4.897052 6.874102 5.985670 4.912787 4.822188 48 H 3.556632 5.132394 4.544118 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583839096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 3 cycles NFock= 3 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 -0.000000117 -0.000000095 -0.000000176 2 9 0.000000208 0.000000585 0.000000285 3 9 0.000000274 0.000000875 0.000000190 4 8 0.000000030 0.000000143 -0.000000023 5 7 0.000000285 0.000000038 0.000000764 6 7 -0.000000071 -0.000000080 0.000000272 7 7 0.000000476 0.000000226 0.000000694 8 7 -0.000000191 -0.000000101 -0.000000303 9 7 -0.000000469 -0.000001267 -0.000000685 10 6 -0.000000020 -0.000000291 0.000000862 11 6 -0.000000064 -0.000000092 0.000000673 12 6 0.000000205 0.000000175 0.000000323 13 6 0.000000042 0.000000303 0.000000047 14 6 -0.000000016 0.000000174 -0.000000104 15 6 0.000000013 0.000000464 -0.000000298 16 6 0.000000135 -0.000000039 -0.000000065 17 6 -0.000000170 -0.000000324 -0.000000314 18 6 -0.000000053 -0.000000351 -0.000000402 19 6 -0.000000226 -0.000001201 -0.000000466 20 6 -0.000000217 -0.000000552 -0.000000422 21 6 -0.000000257 -0.000000814 -0.000000383 22 6 -0.000000371 -0.000000975 -0.000000451 23 6 -0.000000360 -0.000000922 -0.000000539 24 6 -0.000000237 -0.000000692 -0.000000526 25 6 -0.000000232 -0.000000474 -0.000000454 26 6 0.000000188 0.000000467 0.000000162 27 6 0.000000091 0.000000594 0.000000240 28 6 0.000000193 0.000000816 0.000000269 29 6 0.000000306 0.000000950 0.000000327 30 6 0.000000210 0.000000885 0.000000440 31 6 0.000000236 0.000000604 0.000000295 32 1 0.000000149 -0.000000239 0.000000720 33 1 0.000000238 0.000000375 0.000000699 34 1 -0.000000016 -0.000000014 -0.000000034 35 1 0.000000091 0.000000331 0.000000004 36 1 -0.000000233 -0.000000493 -0.000000345 37 1 -0.000000264 -0.000000869 -0.000000346 38 1 -0.000000361 -0.000001188 -0.000000478 39 1 -0.000000240 -0.000000658 -0.000000526 40 1 -0.000000143 -0.000000332 -0.000000382 41 1 0.000000108 0.000000471 0.000000082 42 1 0.000000330 0.000001140 0.000000393 43 1 0.000000308 0.000000988 0.000000433 44 1 0.000000136 0.000000150 0.000000453 45 1 0.000000054 -0.000000074 0.000000196 46 1 -0.000000022 0.000000363 -0.000000390 47 1 -0.000000012 0.000000422 -0.000000461 48 1 0.000000061 0.000000602 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000448 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 0.000000050 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= -4.37D-11 DEPred=-1.53D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -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 --- 0.00190 0.00246 0.00312 0.00383 0.00532 Eigenvalues --- 0.00809 0.00944 0.01325 0.01473 0.01629 Eigenvalues --- 0.01794 0.01896 0.02040 0.02067 0.02068 Eigenvalues --- 0.02129 0.02139 0.02160 0.02175 0.02185 Eigenvalues --- 0.02196 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02249 0.02256 0.02265 0.02291 0.02407 Eigenvalues --- 0.02443 0.02488 0.03094 0.04526 0.04670 Eigenvalues --- 0.04871 0.05184 0.05467 0.05540 0.05558 Eigenvalues --- 0.05623 0.05957 0.06241 0.06650 0.07131 Eigenvalues --- 0.07384 0.08434 0.08775 0.09765 0.12586 Eigenvalues --- 0.15094 0.15367 0.15826 0.15927 0.15938 Eigenvalues --- 0.15994 0.16001 0.16004 0.16014 0.16017 Eigenvalues --- 0.16025 0.16103 0.16153 0.16913 0.18653 Eigenvalues --- 0.19234 0.19455 0.20739 0.21669 0.22027 Eigenvalues --- 0.22158 0.22543 0.22955 0.23366 0.23694 Eigenvalues --- 0.24081 0.24475 0.24686 0.24817 0.24968 Eigenvalues --- 0.25056 0.25161 0.25669 0.25831 0.26958 Eigenvalues --- 0.27413 0.28669 0.29337 0.29652 0.30982 Eigenvalues --- 0.32482 0.33652 0.34373 0.34448 0.34536 Eigenvalues --- 0.34634 0.34683 0.34751 0.34827 0.35334 Eigenvalues --- 0.35414 0.35452 0.35458 0.35494 0.35505 Eigenvalues --- 0.35712 0.35941 0.35969 0.36464 0.36733 Eigenvalues --- 0.39140 0.40378 0.41017 0.41812 0.42317 Eigenvalues --- 0.43105 0.43974 0.45361 0.45491 0.46508 Eigenvalues --- 0.46702 0.46831 0.47023 0.47514 0.47615 Eigenvalues --- 0.47979 0.48215 0.49627 0.51195 0.52207 Eigenvalues --- 0.52416 0.53938 0.54145 0.56189 0.59223 Eigenvalues --- 0.62992 0.67450 1.25973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.50476488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89657539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85702 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15930 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.26254 0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84225 D7 -2.94040 0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11217 0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03941 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56874 -0.00000 0.00000 -0.00002 -0.00002 -1.56876 D15 2.56798 -0.00000 0.00000 -0.00002 -0.00002 2.56796 D16 0.52850 -0.00000 0.00000 -0.00003 -0.00003 0.52848 D17 1.53702 -0.00000 0.00000 -0.00003 -0.00003 1.53699 D18 -0.60945 -0.00000 0.00000 -0.00003 -0.00003 -0.60948 D19 -2.64893 -0.00000 0.00000 -0.00003 -0.00003 -2.64896 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00145 D23 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00001 0.00001 -3.12400 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91560 -0.00000 0.00000 -0.00001 -0.00001 0.91559 D31 3.03151 -0.00000 0.00000 -0.00001 -0.00001 3.03150 D32 -1.13779 -0.00000 0.00000 -0.00001 -0.00001 -1.13779 D33 3.04617 -0.00000 0.00000 -0.00001 -0.00001 3.04616 D34 -1.12112 -0.00000 0.00000 -0.00001 -0.00001 -1.12112 D35 0.99278 -0.00000 0.00000 -0.00001 -0.00001 0.99277 D36 -1.14974 -0.00000 0.00000 -0.00001 -0.00001 -1.14974 D37 0.96617 -0.00000 0.00000 -0.00001 -0.00001 0.96616 D38 3.08006 0.00000 0.00000 -0.00000 -0.00000 3.08005 D39 -1.05278 0.00000 0.00000 -0.00000 -0.00000 -1.05279 D40 1.07699 -0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D42 3.11901 -0.00000 0.00000 -0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00000 -0.00000 -1.03440 D44 1.02945 0.00000 0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 -0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D47 -1.07753 -0.00000 0.00000 -0.00000 -0.00000 -1.07754 D48 -0.01373 -0.00000 0.00000 0.00000 0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D50 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 0.00000 0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 0.00000 0.00000 -2.11171 D53 1.04455 0.00000 0.00000 0.00000 0.00000 1.04455 D54 1.00634 -0.00000 0.00000 0.00000 0.00000 1.00634 D55 3.10183 0.00000 0.00000 0.00000 0.00000 3.10183 D56 -1.09024 0.00000 0.00000 0.00000 0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 0.00000 0.00000 -1.13356 D58 0.96193 -0.00000 0.00000 0.00000 0.00000 0.96193 D59 3.05305 -0.00000 0.00000 0.00000 0.00000 3.05305 D60 3.08506 0.00000 0.00000 0.00000 0.00000 3.08506 D61 -1.10263 0.00000 0.00000 0.00000 0.00000 -1.10263 D62 0.98848 0.00000 0.00000 0.00000 0.00000 0.98848 D63 2.36089 0.00000 0.00000 0.00001 0.00001 2.36089 D64 -0.80861 0.00000 0.00000 0.00000 0.00000 -0.80861 D65 -1.77172 0.00000 0.00000 0.00001 0.00001 -1.77172 D66 1.34196 0.00000 0.00000 0.00000 0.00000 1.34196 D67 0.30059 0.00000 0.00000 0.00001 0.00001 0.30060 D68 -2.86891 -0.00000 0.00000 -0.00000 -0.00000 -2.86891 D69 -0.01284 -0.00000 0.00000 0.00000 0.00000 -0.01284 D70 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D71 3.10298 -0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86891 0.00000 0.00000 0.00005 0.00005 2.86895 D74 -0.27441 0.00000 0.00000 0.00005 0.00005 -0.27436 D75 -0.28916 0.00000 0.00000 0.00005 0.00005 -0.28912 D76 2.85071 0.00000 0.00000 0.00005 0.00005 2.85076 D77 3.12913 -0.00000 0.00000 0.00000 0.00000 3.12914 D78 -0.03177 0.00000 0.00000 0.00000 0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 0.00000 0.00000 -0.01075 D80 3.11152 0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D82 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00123 D83 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11619 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000032 0.000004 NO Predicted change in Energy=-2.102519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977256 6.694376 2 9 0 -2.005375 10.811614 2.790465 3 9 0 2.380419 9.362849 -0.051226 4 8 0 1.084752 8.431537 4.468649 5 7 0 1.112914 11.207000 5.095351 6 7 0 2.111519 10.935107 5.962661 7 7 0 2.702815 12.624608 4.577909 8 7 0 -0.487056 7.380684 6.491410 9 7 0 3.763377 4.203122 11.978394 10 6 0 3.037984 11.809899 5.611613 11 6 0 1.483581 12.211740 4.279350 12 6 0 -0.111176 10.438720 5.109421 13 6 0 -0.054421 9.196626 4.176824 14 6 0 -1.350911 8.340595 4.375889 15 6 0 -1.363113 7.114371 3.453567 16 6 0 -1.472199 7.893363 5.806949 17 6 0 -2.182725 7.278570 8.051760 18 6 0 -0.862546 7.032629 7.771375 19 6 0 2.980401 4.686038 11.266888 20 6 0 0.125103 6.437947 8.682747 21 6 0 -0.109204 6.369077 10.064291 22 6 0 0.820793 5.793610 10.914432 23 6 0 2.016788 5.278596 10.393129 24 6 0 2.266440 5.349729 9.015740 25 6 0 1.326862 5.924571 8.174063 26 6 0 0.065206 9.648516 2.725255 27 6 0 1.182081 9.293441 1.967003 28 6 0 1.293235 9.720927 0.652481 29 6 0 0.324962 10.502230 0.040645 30 6 0 -0.793889 10.863894 0.784487 31 6 0 -0.902681 10.436145 2.097901 32 1 0 3.987969 11.865130 6.126166 33 1 0 0.841914 12.607203 3.504356 34 1 0 0.914040 7.995909 5.326339 35 1 0 -2.211648 8.972421 4.139681 36 1 0 -2.732900 7.070639 8.958194 37 1 0 -1.018943 6.784483 10.485363 38 1 0 0.632195 5.747605 11.981596 39 1 0 3.191848 4.952273 8.612756 40 1 0 1.515743 5.973399 7.107568 41 1 0 1.958467 8.684671 2.413065 42 1 0 0.446194 10.817701 -0.989494 43 1 0 -1.583711 11.472970 0.358730 44 1 0 -0.939511 11.090535 4.826713 45 1 0 -0.259671 10.114542 6.140909 46 1 0 -0.479558 6.497712 3.633362 47 1 0 -2.255043 6.509375 3.635966 48 1 0 -1.366252 7.421434 2.404889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717247 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441768 3.897763 5.612015 2.845478 0.000000 6 N 5.920265 5.198740 6.221827 3.090985 1.350320 7 N 7.628562 5.352472 5.672028 4.495766 2.192064 8 N 2.556261 5.270063 7.413331 2.768832 4.376023 9 N 9.350311 12.703098 13.162336 9.025009 10.171310 10 C 7.203505 5.864377 6.203885 4.066302 2.082285 11 C 6.599090 4.043506 5.260644 3.805895 1.346386 12 C 4.088024 3.017382 5.830765 2.422729 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007960 5.879385 2.439124 3.847640 15 C 3.716400 3.810749 5.599398 2.959284 5.057250 16 C 1.738193 4.230797 7.163816 2.935758 4.262555 17 C 1.715143 6.339958 9.530208 4.984417 5.918964 18 C 2.543650 6.355804 8.782928 4.081288 5.337501 19 C 8.190298 11.585784 12.261005 7.989887 9.170513 20 C 3.983503 7.641131 9.482815 4.759616 6.048888 21 C 4.700518 8.731560 10.839029 6.081979 7.041976 22 C 6.074956 9.958234 11.636904 6.969681 7.953102 23 C 6.765801 10.227051 11.220423 6.775632 8.001838 24 C 6.297191 9.318510 9.916046 5.618715 7.141967 25 C 4.981784 7.998132 8.977032 4.480356 6.117867 26 C 5.265521 2.375785 3.626384 2.357951 3.023891 27 C 6.424480 3.625302 2.348207 2.647751 3.667841 28 C 7.594246 4.079387 1.343648 4.033501 4.688285 29 C 7.840135 3.617692 2.351921 4.946946 5.164070 30 C 6.926089 2.344010 3.609401 4.797781 4.726222 31 C 5.605758 1.355196 4.068102 3.686298 3.693446 32 H 7.985879 6.939522 6.856078 4.792244 3.124366 33 H 6.789762 3.441051 5.053216 4.292437 2.136650 34 H 4.112712 4.783496 5.739075 0.977008 3.225525 35 H 2.843149 2.290319 6.229222 3.356639 4.118174 36 H 2.449578 7.250177 10.609897 6.048349 6.842611 37 H 4.424840 8.740840 11.367644 6.583249 7.290795 38 H 6.772130 10.820252 12.685231 7.990787 8.800935 39 H 7.122532 9.759205 9.755828 5.806786 7.470992 40 H 4.925252 7.378615 7.967707 3.632091 5.621554 41 H 6.562390 4.514240 2.590502 2.247861 3.777798 42 H 8.873687 4.505365 2.595797 5.991065 6.133629 43 H 7.366601 2.555099 4.509434 5.767360 5.456932 44 H 4.157038 2.315204 6.148261 3.360970 2.073204 45 H 3.491422 3.841727 6.773304 2.726982 2.042215 46 H 4.211109 4.652778 5.473998 2.623823 5.181772 47 H 3.465801 4.391636 6.574587 3.942372 5.961595 48 H 4.611160 3.471378 4.882534 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434647 6.429269 0.000000 9 N 9.178088 11.261146 7.633484 0.000000 10 C 1.321678 1.358174 5.728690 9.946112 0.000000 11 C 2.204004 1.321411 5.667073 11.340666 2.086282 12 C 2.432035 3.602659 3.376798 10.053737 3.471244 13 C 3.301943 4.417497 2.973571 10.018740 4.295438 14 C 4.608445 5.901379 2.478528 10.053492 5.729353 15 C 5.741660 6.939642 3.172837 10.364794 6.787843 16 C 4.703137 6.428528 1.304543 8.894710 5.976551 17 C 6.014576 8.032201 2.306601 7.760990 7.330965 18 C 5.229326 7.360724 1.378566 6.863256 6.534601 19 C 8.242612 10.384623 6.487647 1.162970 9.095869 20 C 5.618645 7.859330 2.462813 5.393771 6.839196 21 C 6.527144 8.782910 3.732505 4.832395 7.702835 22 C 7.254034 9.505581 4.877745 3.510052 8.320550 23 C 7.185690 9.394217 5.090326 2.592351 8.158655 24 C 6.367239 8.532797 4.251913 3.511816 7.342829 25 C 5.532762 7.727617 2.870868 4.834555 6.643129 26 C 4.040236 4.387076 4.430799 11.355587 4.673334 27 C 4.418620 4.497348 5.187959 11.523992 4.802096 28 C 5.508342 5.082053 6.537527 12.838382 5.656938 29 C 6.200761 5.544856 7.212197 13.928794 6.332944 30 C 5.938010 5.451340 6.692972 13.799932 6.235329 31 C 4.926534 4.892791 5.367635 12.579619 5.455476 32 H 2.100653 2.150704 6.345827 9.643930 1.081798 33 H 3.232810 2.148434 6.164832 12.287100 3.146260 34 H 3.236935 5.018438 1.923269 8.170299 4.374819 35 H 5.085781 6.138604 3.322420 10.949546 6.146260 36 H 6.883004 8.920789 3.350369 7.716598 8.183110 37 H 6.890741 9.102558 4.073085 5.635880 8.091162 38 H 8.082461 10.314807 5.836250 3.491381 9.116793 39 H 6.632076 8.682389 4.891997 3.495052 7.487160 40 H 5.126823 7.214354 2.524144 5.648955 6.214486 41 H 4.205653 4.556721 4.930909 10.716225 4.600339 42 H 7.149793 6.273215 8.285406 14.930588 7.160758 43 H 6.734097 6.123891 7.453806 14.712533 7.004739 44 H 3.259344 3.960027 4.091323 10.986362 4.117526 45 H 2.515481 4.185657 2.765598 9.230712 3.745520 46 H 5.641789 6.968394 2.991343 9.638838 6.671275 47 H 6.638334 7.928662 3.469657 10.542120 7.746927 48 H 6.090857 6.953585 4.180227 11.327957 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386277 1.554270 0.000000 14 C 4.798898 2.545023 1.566302 0.000000 15 C 5.896504 3.919248 2.563506 1.534423 0.000000 16 C 5.451475 2.969474 2.523073 1.504214 2.481358 17 C 7.211729 4.789073 4.819101 3.915589 4.673554 18 C 6.672461 4.387711 4.272791 3.671321 4.347495 19 C 10.377974 8.975834 8.934459 8.921991 9.263418 20 C 7.387290 5.369420 5.286386 4.934340 5.478746 21 C 8.374916 6.411921 6.531485 6.147083 6.769743 22 C 9.255052 7.492915 7.598808 7.345473 7.885326 23 C 9.259108 7.685875 7.634350 7.544826 7.934187 24 C 8.374571 6.841799 6.603038 6.599903 6.872073 25 C 7.397421 5.642475 5.347168 5.237725 5.561895 26 C 3.316190 2.517892 1.524981 2.537841 2.998737 27 C 3.735548 3.585941 2.534092 3.623078 3.665547 28 C 4.403925 4.727781 3.809470 4.770806 4.657939 29 C 4.715022 5.087901 4.353908 5.125969 5.096589 30 C 4.383791 4.399083 3.851565 4.424419 4.637556 31 C 3.688590 3.113798 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861281 3.589939 4.875653 5.919116 34 H 4.381072 2.658091 1.923804 2.480356 3.077306 35 H 4.916036 2.739053 2.169165 1.093557 2.154789 36 H 8.130266 5.747214 5.878399 4.951788 5.672667 37 H 8.615820 6.563402 6.822492 6.313269 7.047939 38 H 10.091308 8.353799 8.560471 8.276660 8.864344 39 H 8.625338 7.299619 6.944803 7.075905 7.213847 40 H 6.849580 5.155439 4.630752 4.613392 4.789713 41 H 4.018550 3.824976 2.724823 3.863036 3.818558 42 H 5.547993 6.136045 5.437770 6.176809 6.060448 43 H 5.032427 5.080069 4.700884 5.099366 5.350146 44 H 2.725451 1.091295 2.189208 2.816853 4.227867 45 H 3.301904 1.091380 2.177688 2.730016 4.176173 46 H 6.076292 4.224453 2.785718 2.169521 1.092367 47 H 6.848957 4.712429 3.515193 2.172167 1.093082 48 H 5.880662 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371851 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722940 3.029347 2.503056 3.718134 1.402963 22 C 5.979394 4.406940 3.774601 2.452518 2.424783 23 C 6.327960 5.207477 4.270924 1.429381 2.801423 24 C 5.544712 4.944164 3.764459 2.453140 2.424959 25 C 4.161023 3.763704 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299710 6.767795 27 C 4.873460 7.239191 6.556104 10.533279 7.373755 28 C 6.128307 8.532099 7.909044 11.868541 8.753722 29 C 6.579228 8.992131 8.556429 12.919287 9.552186 30 C 5.874461 8.221719 7.968683 12.739384 9.100333 31 C 4.532894 6.859827 6.616180 11.498364 7.771880 32 H 6.759458 7.926027 7.041824 8.887158 7.135276 33 H 5.733877 7.630310 7.224161 11.294905 8.086363 34 H 2.436317 4.187177 3.172124 7.107406 3.783536 35 H 2.119182 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215448 6.607435 2.940128 37 H 4.829349 2.742433 2.729793 4.583558 2.162950 38 H 6.867243 5.070626 4.648818 2.674286 3.408243 39 H 6.186752 5.883231 4.633996 2.675819 3.408380 40 H 3.782283 4.034059 2.686795 4.593742 2.151946 41 H 4.890203 7.135927 6.276849 9.768500 6.907814 42 H 7.643534 10.058873 9.632880 13.936943 10.622503 43 H 6.519902 8.782626 8.670871 13.633836 9.877285 44 H 3.386227 5.145637 5.014335 9.892378 6.135876 45 H 2.552527 3.923292 3.538370 8.138943 4.486239 46 H 2.767247 4.799245 4.189984 8.574625 5.085811 47 H 2.690991 4.482870 4.394821 9.432147 5.580340 48 H 3.436270 5.707379 5.404077 10.242598 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040309 9.082611 9.038869 7.930649 6.719304 27 C 8.705480 9.614355 9.370982 8.149441 7.063840 28 C 10.088800 10.997938 10.730239 9.486758 8.425416 29 C 10.851033 11.859856 11.718470 10.529479 9.386759 30 C 10.333776 11.442498 11.463920 10.369433 9.137852 31 C 8.979644 10.112107 10.194823 9.152674 7.889544 32 H 7.905837 8.355948 8.091660 7.332377 6.823900 33 H 9.102284 10.066515 10.126401 9.223640 8.166940 34 H 5.112905 6.007129 5.854247 4.737397 3.545475 35 H 6.804312 8.074515 8.404143 7.546729 6.171441 36 H 2.932477 4.252812 5.275414 5.287556 4.290688 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257026 9.051285 8.676760 7.403512 6.419203 42 H 11.928322 12.926146 12.755882 11.546285 10.425405 43 H 11.064439 12.225368 12.329762 11.281026 10.016766 44 H 7.100267 8.259323 8.573408 7.796340 6.559602 45 H 5.426239 6.528735 6.830082 6.111410 4.920026 46 H 6.442868 7.429714 7.308381 6.150476 4.920326 47 H 6.778471 7.934050 8.088424 7.122538 5.810883 48 H 7.832883 8.935619 8.935809 7.822516 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645144 5.637840 6.466872 7.232474 7.238935 33 H 3.156597 3.668813 4.082582 4.086006 3.621142 34 H 3.196445 3.611173 4.996440 5.879389 5.636557 35 H 2.764375 4.042398 5.000503 5.057351 4.104271 36 H 7.302354 8.315328 9.603055 10.032399 9.217269 37 H 8.342502 9.148871 10.519241 11.167805 10.526122 38 H 10.060737 10.638017 12.023856 12.856406 12.392958 39 H 8.154340 8.188464 9.471577 10.606703 10.588445 40 H 5.900441 6.128574 7.467370 8.477598 8.320619 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051193 45 H 3.462574 4.491586 5.717455 6.140465 5.434903 46 H 3.324002 3.654298 4.734718 5.439764 5.222876 47 H 4.008385 4.727608 5.639638 5.960340 5.406268 48 H 2.666759 3.192203 3.928291 4.235701 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495181 0.000000 33 H 3.120131 4.161998 0.000000 34 H 4.435994 5.005960 4.958715 0.000000 35 H 2.832799 7.123844 4.789522 3.483053 0.000000 36 H 7.857478 8.727979 8.554366 5.229405 5.206395 37 H 9.148643 8.359710 9.279079 5.640879 6.817426 38 H 11.046524 9.108864 10.906955 7.030417 8.943295 39 H 9.448882 7.389489 9.498205 5.025204 8.085034 40 H 7.131735 6.464329 7.579217 2.761407 5.629914 41 H 3.369445 5.293516 4.221832 3.170549 4.522595 42 H 3.390731 8.017100 4.853205 6.933334 6.064455 43 H 2.136241 8.028744 4.130993 6.557885 4.576313 44 H 2.806421 5.154477 2.687449 3.641702 2.564519 45 H 4.106434 4.594260 3.791867 2.555334 3.019862 46 H 4.248285 7.414988 6.252104 2.655725 3.062789 47 H 4.428775 8.594208 6.840465 3.887188 2.514400 48 H 3.065555 7.890629 5.742563 3.750283 2.475835 36 37 38 39 40 36 H 0.000000 37 H 2.313392 0.000000 38 H 4.713305 2.457658 0.000000 39 H 6.301543 4.959275 4.305051 0.000000 40 H 4.762323 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811224 10.096640 7.340858 5.439242 42 H 11.095207 12.250952 13.928017 11.582101 9.495978 43 H 9.728923 11.173611 13.144621 11.552247 9.241142 44 H 6.036965 7.111169 9.066947 8.311469 6.116834 45 H 4.829007 5.526307 7.347054 6.683715 4.608209 46 H 5.810304 6.879178 8.455275 6.376674 4.040573 47 H 5.373033 6.965477 8.863746 7.540665 5.153456 48 H 6.703476 8.112977 9.925161 8.087685 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985222 4.530356 0.000000 45 H 4.567437 7.199675 6.085392 1.772528 0.000000 46 H 3.495122 6.394538 6.057686 4.767564 4.406540 47 H 4.897047 6.874098 5.985669 4.912793 4.822186 48 H 3.556627 5.132390 4.544117 4.416972 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586190395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000038 -0.000005 0.000011 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2981. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 2849 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000000056 -0.000000022 2 9 0.000000191 0.000000555 0.000000331 3 9 0.000000215 0.000000913 0.000000208 4 8 0.000000174 0.000000125 -0.000000440 5 7 0.000000005 -0.000000029 0.000000216 6 7 0.000000152 0.000000044 0.000001025 7 7 -0.000000156 0.000000173 0.000001014 8 7 -0.000000086 -0.000000015 -0.000000317 9 7 -0.000000465 -0.000001223 -0.000000681 10 6 0.000000365 -0.000000437 0.000000201 11 6 0.000000378 0.000000289 0.000000779 12 6 0.000000199 -0.000000075 0.000000204 13 6 0.000000128 0.000000405 0.000000168 14 6 0.000000110 0.000000033 -0.000000138 15 6 -0.000000033 0.000000435 -0.000000246 16 6 -0.000000090 -0.000000109 -0.000000284 17 6 -0.000000182 -0.000000336 -0.000000517 18 6 -0.000000207 -0.000000452 0.000000106 19 6 -0.000000237 -0.000001292 -0.000000489 20 6 -0.000000168 -0.000000519 -0.000000397 21 6 -0.000000284 -0.000000753 -0.000000577 22 6 -0.000000260 -0.000000970 -0.000000513 23 6 -0.000000421 -0.000000861 -0.000000463 24 6 -0.000000373 -0.000000655 -0.000000645 25 6 -0.000000226 -0.000000545 -0.000000340 26 6 0.000000221 0.000000503 0.000000210 27 6 0.000000270 0.000000530 0.000000099 28 6 0.000000114 0.000000834 0.000000229 29 6 0.000000389 0.000000965 0.000000353 30 6 0.000000289 0.000000855 0.000000387 31 6 -0.000000004 0.000000728 0.000000156 32 1 0.000000080 -0.000000266 0.000000718 33 1 0.000000248 0.000000306 0.000000785 34 1 -0.000000125 -0.000000138 0.000000365 35 1 0.000000082 0.000000447 -0.000000019 36 1 -0.000000140 -0.000000538 -0.000000369 37 1 -0.000000239 -0.000000802 -0.000000331 38 1 -0.000000332 -0.000001152 -0.000000446 39 1 -0.000000245 -0.000000712 -0.000000505 40 1 -0.000000159 -0.000000382 -0.000000433 41 1 0.000000092 0.000000485 0.000000116 42 1 0.000000336 0.000001116 0.000000439 43 1 0.000000296 0.000000974 0.000000462 44 1 0.000000101 0.000000180 0.000000343 45 1 -0.000000034 -0.000000030 0.000000376 46 1 0.000000011 0.000000388 -0.000000389 47 1 -0.000000014 0.000000424 -0.000000456 48 1 0.000000070 0.000000639 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000074 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= -4.55D-13 DEPred=-2.10D-11 R= 2.16D-02 Trust test= 2.16D-02 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -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 --- 0.00218 0.00257 0.00292 0.00386 0.00442 Eigenvalues --- 0.00809 0.00949 0.01337 0.01457 0.01630 Eigenvalues --- 0.01794 0.01896 0.02040 0.02066 0.02068 Eigenvalues --- 0.02129 0.02142 0.02157 0.02174 0.02185 Eigenvalues --- 0.02196 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02251 0.02257 0.02264 0.02292 0.02404 Eigenvalues --- 0.02451 0.02488 0.03095 0.04519 0.04676 Eigenvalues --- 0.04832 0.05181 0.05469 0.05555 0.05585 Eigenvalues --- 0.05730 0.05983 0.06200 0.06664 0.07246 Eigenvalues --- 0.07380 0.08427 0.08753 0.09770 0.12544 Eigenvalues --- 0.15081 0.15320 0.15847 0.15902 0.15935 Eigenvalues --- 0.15994 0.16001 0.16004 0.16013 0.16017 Eigenvalues --- 0.16025 0.16108 0.16143 0.16872 0.18688 Eigenvalues --- 0.19237 0.19319 0.20726 0.21641 0.22036 Eigenvalues --- 0.22287 0.22546 0.22951 0.23352 0.23695 Eigenvalues --- 0.24070 0.24452 0.24674 0.24810 0.24966 Eigenvalues --- 0.25052 0.25162 0.25676 0.25824 0.26937 Eigenvalues --- 0.27350 0.28612 0.29341 0.29631 0.30987 Eigenvalues --- 0.32503 0.33614 0.34326 0.34448 0.34533 Eigenvalues --- 0.34607 0.34695 0.34733 0.34807 0.35334 Eigenvalues --- 0.35414 0.35454 0.35459 0.35494 0.35504 Eigenvalues --- 0.35714 0.35937 0.35971 0.36438 0.36705 Eigenvalues --- 0.39164 0.40356 0.40996 0.41837 0.42311 Eigenvalues --- 0.43073 0.44047 0.45309 0.45468 0.46514 Eigenvalues --- 0.46708 0.46831 0.46970 0.47488 0.47584 Eigenvalues --- 0.47982 0.48249 0.49472 0.51173 0.52013 Eigenvalues --- 0.52620 0.54014 0.54135 0.56216 0.59155 Eigenvalues --- 0.62829 0.67259 1.25974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.75880770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17518945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10954 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85702 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15930 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00001 -0.00001 1.26254 D6 -0.84225 0.00000 0.00000 -0.00001 -0.00001 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.844825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977249 6.694370 2 9 0 -2.005373 10.811605 2.790467 3 9 0 2.380433 9.362869 -0.051219 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111531 10.935100 5.962637 7 7 0 2.702779 12.624645 4.577918 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763369 4.203116 11.978398 10 6 0 3.037979 11.809911 5.611594 11 6 0 1.483545 12.211768 4.279371 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350906 8.340586 4.375884 15 6 0 -1.363104 7.114363 3.453560 16 6 0 -1.472198 7.893352 5.806943 17 6 0 -2.182724 7.278566 8.051756 18 6 0 -0.862546 7.032624 7.771372 19 6 0 2.980394 4.686033 11.266891 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109180 6.369131 10.064296 22 6 0 0.820816 5.793663 10.914439 23 6 0 2.016783 5.278592 10.393130 24 6 0 2.266411 5.349669 9.015733 25 6 0 1.326836 5.924513 8.174055 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293246 9.720939 0.652487 29 6 0 0.324971 10.502241 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865142 6.126130 33 1 0 0.841858 12.607243 3.504400 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211643 8.972411 4.139674 36 1 0 -2.732899 7.070633 8.958191 37 1 0 -1.018896 6.784584 10.485370 38 1 0 0.632237 5.747702 11.981609 39 1 0 3.191798 4.952168 8.612747 40 1 0 1.515696 5.973298 7.107554 41 1 0 1.958478 8.684680 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583707 11.472971 0.358735 44 1 0 -0.939516 11.090519 4.826721 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479547 6.497707 3.633356 47 1 0 -2.255033 6.509365 3.635956 48 1 0 -1.366241 7.421428 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441765 3.897756 5.612008 2.845487 0.000000 6 N 5.920276 5.198733 6.221791 3.090977 1.350321 7 N 7.628557 5.352456 5.672036 4.495793 2.192064 8 N 2.556261 5.270059 7.413334 2.768833 4.376027 9 N 9.350309 12.703094 13.162342 9.025009 10.171316 10 C 7.203512 5.864365 6.203856 4.066309 2.082285 11 C 6.599078 4.043494 5.260669 3.805925 1.346386 12 C 4.088017 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716404 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984417 5.918961 18 C 2.543650 6.355797 8.782930 4.081287 5.337500 19 C 8.190296 11.585779 12.261010 7.989887 9.170520 20 C 3.983503 7.641125 9.482817 4.759615 6.048888 21 C 4.700519 8.731535 10.839016 6.081960 7.041937 22 C 6.074956 9.958213 11.636893 6.969665 7.953070 23 C 6.765799 10.227046 11.220427 6.775631 8.001842 24 C 6.297188 9.318521 9.916067 5.618732 7.142009 25 C 4.981780 7.998144 8.977054 4.480377 6.117913 26 C 5.265520 2.375785 3.626384 2.357951 3.023886 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985893 6.939509 6.856033 4.792245 3.124366 33 H 6.789739 3.441038 5.053276 4.292477 2.136650 34 H 4.112713 4.783496 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250171 10.609899 6.048349 6.842608 37 H 4.424842 8.740799 11.367616 6.583216 7.290723 38 H 6.772132 10.820222 12.685210 7.990762 8.800882 39 H 7.122528 9.759228 9.755865 5.806818 7.471064 40 H 4.925246 7.378644 7.967747 3.632139 5.621641 41 H 6.562393 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133619 43 H 7.366596 2.555098 4.509434 5.767361 5.456922 44 H 4.157022 2.315205 6.148262 3.360971 2.073203 45 H 3.491419 3.841731 6.773302 2.726982 2.042217 46 H 4.211114 4.652776 5.474005 2.623819 5.181775 47 H 3.465808 4.391634 6.574593 3.942370 5.961596 48 H 4.611164 3.471378 4.882539 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429284 0.000000 9 N 9.178102 11.261177 7.633483 0.000000 10 C 1.321678 1.358174 5.728706 9.946141 0.000000 11 C 2.204004 1.321411 5.667082 11.340684 2.086282 12 C 2.432036 3.602659 3.376793 10.053731 3.471245 13 C 3.301935 4.417506 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939653 3.172837 10.364794 6.787843 16 C 4.703146 6.428535 1.304543 8.894709 5.976562 17 C 6.014589 8.032200 2.306602 7.760988 7.330977 18 C 5.229338 7.360732 1.378566 6.863255 6.534616 19 C 8.242625 10.384652 6.487647 1.162970 9.095897 20 C 5.618656 7.859344 2.462813 5.393771 6.839214 21 C 6.527115 8.782876 3.732499 4.832395 7.702808 22 C 7.254010 9.505556 4.877741 3.510052 8.320531 23 C 7.185703 9.394242 5.090325 2.592351 8.158681 24 C 6.367293 8.532871 4.251916 3.511815 7.342902 25 C 5.532821 7.727690 2.870874 4.834555 6.643202 26 C 4.040217 4.387078 4.430798 11.355586 4.673319 27 C 4.418591 4.497357 5.187961 11.523993 4.802075 28 C 5.508310 5.082056 6.537529 12.838385 5.656911 29 C 6.200732 5.544849 7.212198 13.928795 6.332915 30 C 5.937988 5.451326 6.692970 13.799931 6.235305 31 C 4.926517 4.892782 5.367633 12.579617 5.455458 32 H 2.100653 2.150704 6.345845 9.643969 1.081798 33 H 3.232811 2.148434 6.164838 12.287116 3.146260 34 H 3.236934 5.018463 1.923270 8.170297 4.374831 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883019 8.920786 3.350368 7.716592 8.183123 37 H 6.890680 9.102481 4.073074 5.635882 8.091097 38 H 8.082415 10.314753 5.836244 3.491381 9.116747 39 H 6.632159 8.682504 4.892003 3.495051 7.487271 40 H 5.126923 7.214474 2.524156 5.648955 6.214604 41 H 4.205622 4.556740 4.930912 10.716229 4.600321 42 H 7.149763 6.273205 8.285407 14.930590 7.160726 43 H 6.734078 6.123872 7.453803 14.712531 7.004715 44 H 3.259349 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185657 2.765593 9.230701 3.745527 46 H 5.641782 6.968412 2.991344 9.638838 6.671277 47 H 6.638332 7.928671 3.469657 10.542119 7.746929 48 H 6.090846 6.953593 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386291 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969471 2.523072 1.504214 2.481358 17 C 7.211719 4.789063 4.819098 3.915589 4.673558 18 C 6.672461 4.387702 4.272787 3.671321 4.347498 19 C 10.377990 8.975827 8.934456 8.921990 9.263418 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374875 6.411881 6.531463 6.147076 6.769751 22 C 9.255021 7.492880 7.598789 7.345468 7.885333 23 C 9.259121 7.685867 7.634347 7.544825 7.934187 24 C 8.374629 6.841819 6.603053 6.599907 6.872067 25 C 7.397480 5.642500 5.347185 5.237730 5.561888 26 C 3.316203 2.517892 1.524981 2.537841 2.998739 27 C 3.735572 3.585939 2.534092 3.623080 3.665551 28 C 4.403945 4.727779 3.809470 4.770807 4.657944 29 C 4.715031 5.087901 4.353908 5.125969 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688590 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589961 4.875660 5.919136 34 H 4.381096 2.658090 1.923804 2.480358 3.077306 35 H 4.916031 2.739054 2.169165 1.093557 2.154789 36 H 8.130254 5.747205 5.878397 4.951789 5.672672 37 H 8.615739 6.563335 6.822454 6.313256 7.047950 38 H 10.091251 8.353749 8.560443 8.276651 8.864354 39 H 8.625431 7.299660 6.944831 7.075913 7.213836 40 H 6.849683 5.155496 4.630792 4.613403 4.789697 41 H 4.018581 3.824974 2.724823 3.863039 3.818563 42 H 5.548000 6.136044 5.437770 6.176809 6.060452 43 H 5.032419 5.080069 4.700885 5.099365 5.350147 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076311 4.224451 2.785718 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880675 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763698 2.486655 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533281 7.373755 28 C 6.128309 8.532100 7.909045 11.868543 8.753723 29 C 6.579228 8.992130 8.556428 12.919288 9.552185 30 C 5.874459 8.221716 7.968680 12.739383 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771876 32 H 6.759472 7.926047 7.041845 8.887196 7.135302 33 H 5.733875 7.630291 7.224155 11.294918 8.086362 34 H 2.436319 4.187177 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829340 2.742443 2.729791 4.583559 2.162949 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883224 4.633996 2.675818 3.408379 40 H 3.782289 4.034049 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276852 9.768503 6.907816 42 H 7.643535 10.058872 9.632880 13.936945 10.622503 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386217 5.145620 5.014320 9.892367 6.135861 45 H 2.552527 3.923283 3.538360 8.138932 4.486227 46 H 2.767248 4.799251 4.189987 8.574626 5.085814 47 H 2.690992 4.482877 4.394825 9.432147 5.580343 48 H 3.436270 5.707383 5.404079 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040289 9.082594 9.038867 7.930664 6.719322 27 C 8.705464 9.614341 9.370983 8.149459 7.063861 28 C 10.088784 10.997925 10.730241 9.486777 8.425436 29 C 10.851015 11.859841 11.718470 10.529496 9.386777 30 C 10.333756 11.442481 11.463918 10.369448 9.137867 31 C 8.979623 10.112089 10.194820 9.152688 7.889559 32 H 7.905818 8.355935 8.091695 7.332460 6.823982 33 H 9.102238 10.066479 10.126410 9.223694 8.166993 34 H 5.112887 6.007114 5.854245 4.737412 3.545496 35 H 6.804304 8.074508 8.404142 7.546733 6.171446 36 H 2.932486 4.252816 5.275408 5.287544 4.290676 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257012 9.051273 8.676762 7.403533 6.419226 42 H 11.928304 12.926131 12.755883 11.546302 10.425423 43 H 11.064417 12.225349 12.329758 11.281040 10.016780 44 H 7.100222 8.259284 8.573396 7.796355 6.559621 45 H 5.426194 6.528696 6.830070 6.111428 4.920050 46 H 6.442879 7.429723 7.308382 6.150468 4.920317 47 H 6.778488 7.934065 8.088425 7.122525 5.810867 48 H 7.832888 8.935624 8.935809 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645123 5.637809 6.466833 7.232436 7.238905 33 H 3.156630 3.668866 4.082635 4.086045 3.621161 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057349 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217266 37 H 8.342466 9.148839 10.519210 11.167771 10.526086 38 H 10.060711 10.637994 12.023833 12.856380 12.392930 39 H 8.154370 8.188498 9.471611 10.606735 10.588474 40 H 5.900479 6.128615 7.467409 8.477633 8.320651 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324004 3.654303 4.734723 5.439768 5.222878 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005969 4.958744 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.728001 8.554342 5.229405 5.206397 37 H 9.148605 8.359652 9.278993 5.640848 6.817411 38 H 11.046496 9.108824 10.906893 7.030394 8.943285 39 H 9.448909 7.389612 9.498295 5.025231 8.085043 40 H 7.131768 6.464455 7.579314 2.761456 5.629925 41 H 3.369445 5.293488 4.221889 3.170551 4.522596 42 H 3.390731 8.017057 4.853242 6.933336 6.064453 43 H 2.136240 8.028714 4.130998 6.557885 4.576309 44 H 2.806422 5.154479 2.687429 3.641699 2.564512 45 H 4.106436 4.594269 3.791857 2.555331 3.019868 46 H 4.248286 7.414986 6.252134 2.655724 3.062789 47 H 4.428776 8.594209 6.840479 3.887188 2.514401 48 H 3.065556 7.890619 5.742587 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313419 0.000000 38 H 4.713316 2.457661 0.000000 39 H 6.301528 4.959276 4.305051 0.000000 40 H 4.762306 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811196 10.096619 7.340894 5.439287 42 H 11.095206 12.250918 13.927992 11.582133 9.496013 43 H 9.728919 11.173573 13.144593 11.552274 9.241172 44 H 6.036949 7.111096 9.066892 8.311504 6.116880 45 H 4.828999 5.526234 7.346999 6.683752 4.608264 46 H 5.810310 6.879193 8.455288 6.376660 4.040551 47 H 5.373040 6.965505 8.863768 7.540642 5.153422 48 H 6.703481 8.112983 9.925168 8.087678 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495128 6.394542 6.057687 4.767559 4.406539 47 H 4.897052 6.874102 5.985669 4.912787 4.822188 48 H 3.556631 5.132394 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583436548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000041 0.000006 -0.000012 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2074 1036. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2272 230. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000030 -0.000000122 -0.000000091 2 9 0.000000190 0.000000597 0.000000306 3 9 0.000000257 0.000000882 0.000000207 4 8 0.000000099 0.000000132 -0.000000092 5 7 0.000000068 0.000000004 0.000000718 6 7 0.000000077 -0.000000158 0.000000490 7 7 0.000000428 0.000000044 0.000000890 8 7 -0.000000062 -0.000000109 -0.000000382 9 7 -0.000000448 -0.000001280 -0.000000660 10 6 -0.000000001 -0.000000069 0.000000584 11 6 0.000000195 0.000000084 0.000000606 12 6 0.000000161 0.000000111 0.000000281 13 6 0.000000035 0.000000272 0.000000069 14 6 0.000000003 0.000000127 -0.000000115 15 6 -0.000000002 0.000000478 -0.000000283 16 6 -0.000000003 -0.000000008 -0.000000121 17 6 -0.000000234 -0.000000292 -0.000000373 18 6 -0.000000172 -0.000000370 -0.000000239 19 6 -0.000000337 -0.000001131 -0.000000579 20 6 -0.000000194 -0.000000544 -0.000000427 21 6 -0.000000277 -0.000000821 -0.000000349 22 6 -0.000000333 -0.000000985 -0.000000467 23 6 -0.000000298 -0.000000964 -0.000000474 24 6 -0.000000222 -0.000000712 -0.000000461 25 6 -0.000000202 -0.000000467 -0.000000468 26 6 0.000000174 0.000000478 0.000000180 27 6 0.000000152 0.000000581 0.000000190 28 6 0.000000158 0.000000849 0.000000224 29 6 0.000000321 0.000000934 0.000000368 30 6 0.000000251 0.000000873 0.000000416 31 6 0.000000191 0.000000636 0.000000227 32 1 0.000000074 -0.000000275 0.000000710 33 1 0.000000191 0.000000372 0.000000697 34 1 -0.000000052 -0.000000025 0.000000034 35 1 0.000000097 0.000000348 0.000000009 36 1 -0.000000215 -0.000000483 -0.000000377 37 1 -0.000000247 -0.000000868 -0.000000346 38 1 -0.000000363 -0.000001171 -0.000000489 39 1 -0.000000255 -0.000000665 -0.000000539 40 1 -0.000000143 -0.000000350 -0.000000402 41 1 0.000000109 0.000000463 0.000000101 42 1 0.000000327 0.000001137 0.000000410 43 1 0.000000309 0.000000984 0.000000437 44 1 0.000000119 0.000000172 0.000000453 45 1 0.000000057 -0.000000083 0.000000238 46 1 -0.000000009 0.000000361 -0.000000387 47 1 -0.000000007 0.000000426 -0.000000463 48 1 0.000000061 0.000000610 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000036 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= -1.82D-11 DEPred=-2.84D-11 R= 6.39D-01 Trust test= 6.39D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -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 --- 0.00208 0.00247 0.00309 0.00386 0.00495 Eigenvalues --- 0.00810 0.00947 0.01331 0.01469 0.01630 Eigenvalues --- 0.01794 0.01897 0.02040 0.02067 0.02070 Eigenvalues --- 0.02129 0.02141 0.02158 0.02174 0.02185 Eigenvalues --- 0.02196 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02252 0.02257 0.02265 0.02292 0.02406 Eigenvalues --- 0.02446 0.02488 0.03096 0.04525 0.04674 Eigenvalues --- 0.04854 0.05182 0.05473 0.05555 0.05573 Eigenvalues --- 0.05642 0.05968 0.06228 0.06648 0.07148 Eigenvalues --- 0.07359 0.08434 0.08766 0.09771 0.12573 Eigenvalues --- 0.15089 0.15369 0.15835 0.15924 0.15939 Eigenvalues --- 0.15994 0.16001 0.16004 0.16013 0.16019 Eigenvalues --- 0.16024 0.16109 0.16150 0.16906 0.18680 Eigenvalues --- 0.19244 0.19458 0.20702 0.21641 0.22031 Eigenvalues --- 0.22207 0.22536 0.22956 0.23366 0.23695 Eigenvalues --- 0.24076 0.24469 0.24694 0.24815 0.24972 Eigenvalues --- 0.25058 0.25164 0.25694 0.25834 0.26952 Eigenvalues --- 0.27385 0.28706 0.29341 0.29677 0.30991 Eigenvalues --- 0.32498 0.33658 0.34364 0.34448 0.34535 Eigenvalues --- 0.34628 0.34692 0.34745 0.34826 0.35334 Eigenvalues --- 0.35414 0.35454 0.35461 0.35495 0.35506 Eigenvalues --- 0.35713 0.35948 0.35972 0.36485 0.36705 Eigenvalues --- 0.39166 0.40381 0.40999 0.41824 0.42322 Eigenvalues --- 0.43094 0.44028 0.45323 0.45471 0.46535 Eigenvalues --- 0.46699 0.46838 0.46952 0.47526 0.47651 Eigenvalues --- 0.47992 0.48258 0.49533 0.51170 0.52138 Eigenvalues --- 0.52511 0.54018 0.54140 0.56227 0.59182 Eigenvalues --- 0.62983 0.67410 1.25994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.41146975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07532104D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 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-0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.177698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977253 6.694374 2 9 0 -2.005375 10.811611 2.790465 3 9 0 2.380424 9.362856 -0.051222 4 8 0 1.084752 8.431533 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111523 10.935102 5.962655 7 7 0 2.702805 12.624616 4.577913 8 7 0 -0.487057 7.380681 6.491408 9 7 0 3.763377 4.203125 11.978394 10 6 0 3.037983 11.809899 5.611609 11 6 0 1.483572 12.211746 4.279358 12 6 0 -0.111176 10.438716 5.109422 13 6 0 -0.054421 9.196623 4.176824 14 6 0 -1.350911 8.340592 4.375887 15 6 0 -1.363112 7.114369 3.453563 16 6 0 -1.472200 7.893359 5.806947 17 6 0 -2.182725 7.278568 8.051758 18 6 0 -0.862547 7.032627 7.771373 19 6 0 2.980401 4.686040 11.266888 20 6 0 0.125103 6.437947 8.682746 21 6 0 -0.109196 6.369095 10.064292 22 6 0 0.820801 5.793628 10.914434 23 6 0 2.016788 5.278597 10.393128 24 6 0 2.266432 5.349713 9.015737 25 6 0 1.326854 5.924554 8.174060 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182084 9.293443 1.967004 28 6 0 1.293239 9.720931 0.652484 29 6 0 0.324966 10.502234 0.040648 30 6 0 -0.793887 10.863895 0.784488 31 6 0 -0.902680 10.436145 2.097902 32 1 0 3.987971 11.865129 6.126157 33 1 0 0.841898 12.607214 3.504371 34 1 0 0.914041 7.995906 5.326339 35 1 0 -2.211648 8.972418 4.139679 36 1 0 -2.732901 7.070635 8.958193 37 1 0 -1.018928 6.784515 10.485365 38 1 0 0.632209 5.747637 11.981600 39 1 0 3.191834 4.952243 8.612753 40 1 0 1.515728 5.973368 7.107563 41 1 0 1.958471 8.684674 2.413067 42 1 0 0.446199 10.817707 -0.989491 43 1 0 -1.583709 11.472971 0.358731 44 1 0 -0.939512 11.090530 4.826715 45 1 0 -0.259672 10.114537 6.140910 46 1 0 -0.479556 6.497711 3.633358 47 1 0 -2.255041 6.509372 3.635962 48 1 0 -1.366251 7.421433 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441768 3.897762 5.612012 2.845481 0.000000 6 N 5.920268 5.198739 6.221815 3.090983 1.350321 7 N 7.628561 5.352469 5.672028 4.495774 2.192064 8 N 2.556261 5.270062 7.413331 2.768832 4.376022 9 N 9.350310 12.703096 13.162335 9.025007 10.171307 10 C 7.203507 5.864375 6.203874 4.066304 2.082285 11 C 6.599087 4.043505 5.260650 3.805904 1.346386 12 C 4.088022 3.017384 5.830763 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007959 5.879386 2.439124 3.847640 15 C 3.716401 3.810748 5.599400 2.959283 5.057250 16 C 1.738193 4.230796 7.163817 2.935758 4.262555 17 C 1.715142 6.339957 9.530209 4.984417 5.918963 18 C 2.543650 6.355802 8.782928 4.081287 5.337499 19 C 8.190298 11.585782 12.261004 7.989885 9.170511 20 C 3.983503 7.641129 9.482815 4.759615 6.048885 21 C 4.700519 8.731552 10.839024 6.081973 7.041961 22 C 6.074956 9.958227 11.636899 6.969674 7.953088 23 C 6.765800 10.227049 11.220422 6.775630 8.001835 24 C 6.297190 9.318513 9.916051 5.618719 7.141976 25 C 4.981782 7.998135 8.977038 4.480361 6.117878 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840136 3.617692 2.351920 4.946946 5.164067 30 C 6.926089 2.344010 3.609401 4.797781 4.726220 31 C 5.605758 1.355196 4.068102 3.686298 3.693445 32 H 7.985883 6.939520 6.856062 4.792243 3.124365 33 H 6.789756 3.441049 5.053233 4.292450 2.136650 34 H 4.112712 4.783496 5.739076 0.977009 3.225526 35 H 2.843150 2.290318 6.229223 3.356639 4.118174 36 H 2.449579 7.250176 10.609898 6.048349 6.842609 37 H 4.424841 8.740828 11.367635 6.583238 7.290771 38 H 6.772131 10.820243 12.685223 7.990778 8.800915 39 H 7.122530 9.759211 9.755837 5.806794 7.471010 40 H 4.925250 7.378624 7.967718 3.632105 5.621578 41 H 6.562391 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133626 43 H 7.366601 2.555099 4.509434 5.767361 5.456930 44 H 4.157035 2.315205 6.148260 3.360971 2.073204 45 H 3.491421 3.841728 6.773303 2.726983 2.042216 46 H 4.211111 4.652776 5.474000 2.623821 5.181773 47 H 3.465803 4.391635 6.574591 3.942371 5.961595 48 H 4.611161 3.471376 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434648 6.429272 0.000000 9 N 9.178086 11.261148 7.633484 0.000000 10 C 1.321678 1.358174 5.728693 9.946113 0.000000 11 C 2.204004 1.321411 5.667074 11.340666 2.086282 12 C 2.432035 3.602659 3.376796 10.053733 3.471245 13 C 3.301941 4.417500 2.973570 10.018738 4.295437 14 C 4.608444 5.901380 2.478528 10.053492 5.729353 15 C 5.741658 6.939645 3.172837 10.364795 6.787842 16 C 4.703139 6.428529 1.304543 8.894710 5.976554 17 C 6.014579 8.032200 2.306601 7.760990 7.330967 18 C 5.229327 7.360724 1.378566 6.863256 6.534603 19 C 8.242610 10.384625 6.487647 1.162970 9.095871 20 C 5.618645 7.859331 2.462813 5.393771 6.839198 21 C 6.527131 8.782895 3.732504 4.832395 7.702822 22 C 7.254022 9.505568 4.877744 3.510052 8.320538 23 C 7.185689 9.394219 5.090326 2.592351 8.158656 24 C 6.367251 8.532814 4.251914 3.511816 7.342845 25 C 5.532776 7.727635 2.870870 4.834555 6.643147 26 C 4.040231 4.387076 4.430798 11.355585 4.673329 27 C 4.418611 4.497350 5.187959 11.523990 4.802088 28 C 5.508332 5.082053 6.537527 12.838381 5.656928 29 C 6.200752 5.544854 7.212197 13.928792 6.332934 30 C 5.938004 5.451336 6.692971 13.799930 6.235322 31 C 4.926530 4.892790 5.367634 12.579617 5.455471 32 H 2.100652 2.150704 6.345829 9.643933 1.081798 33 H 3.232811 2.148434 6.164832 12.287100 3.146260 34 H 3.236933 5.018444 1.923269 8.170297 4.374820 35 H 5.085781 6.138603 3.322419 10.949545 6.146259 36 H 6.883007 8.920788 3.350368 7.716597 8.183113 37 H 6.890719 9.102531 4.073082 5.635881 8.091138 38 H 8.082442 10.314785 5.836248 3.491381 9.116773 39 H 6.632096 8.682418 4.891999 3.495051 7.487187 40 H 5.126850 7.214387 2.524148 5.648955 6.214517 41 H 4.205642 4.556725 4.930909 10.716224 4.600331 42 H 7.149784 6.273211 8.285406 14.930586 7.160747 43 H 6.734093 6.123887 7.453805 14.712531 7.004733 44 H 3.259345 3.960025 4.091320 10.986357 4.117526 45 H 2.515485 4.185657 2.765596 9.230707 3.745522 46 H 5.641786 6.968398 2.991345 9.638840 6.671274 47 H 6.638333 7.928665 3.469658 10.542121 7.746927 48 H 6.090854 6.953588 4.180228 11.327959 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386281 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211726 4.789070 4.819100 3.915589 4.673555 18 C 6.672460 4.387708 4.272789 3.671321 4.347497 19 C 10.377974 8.975830 8.934457 8.921990 9.263419 20 C 7.387288 5.369416 5.286384 4.934340 5.478748 21 C 8.374900 6.411907 6.531477 6.147081 6.769747 22 C 9.255039 7.492902 7.598801 7.345471 7.885329 23 C 9.259108 7.685871 7.634348 7.544826 7.934188 24 C 8.374584 6.841803 6.603041 6.599904 6.872072 25 C 7.397435 5.642481 5.347172 5.237727 5.561894 26 C 3.316194 2.517892 1.524981 2.537841 2.998738 27 C 3.735554 3.585940 2.534092 3.623079 3.665549 28 C 4.403930 4.727780 3.809470 4.770807 4.657941 29 C 4.715025 5.087901 4.353908 5.125970 5.096591 30 C 4.383792 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589946 4.875655 5.919122 34 H 4.381078 2.658091 1.923804 2.480357 3.077307 35 H 4.916035 2.739053 2.169165 1.093557 2.154789 36 H 8.130262 5.747212 5.878398 4.951789 5.672669 37 H 8.615793 6.563381 6.822480 6.313265 7.047943 38 H 10.091287 8.353782 8.560461 8.276657 8.864348 39 H 8.625362 7.299629 6.944811 7.075908 7.213845 40 H 6.849609 5.155455 4.630763 4.613396 4.789709 41 H 4.018558 3.824975 2.724823 3.863037 3.818560 42 H 5.547995 6.136045 5.437770 6.176810 6.060450 43 H 5.032426 5.080069 4.700885 5.099366 5.350146 44 H 2.725447 1.091295 2.189207 2.816852 4.227865 45 H 3.301903 1.091380 2.177689 2.730016 4.176173 46 H 6.076297 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503056 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270924 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299709 6.767793 27 C 4.873460 7.239191 6.556104 10.533278 7.373754 28 C 6.128308 8.532100 7.909044 11.868540 8.753722 29 C 6.579228 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221719 7.968682 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498362 7.771879 32 H 6.759461 7.926031 7.041827 8.887161 7.135279 33 H 5.733876 7.630305 7.224158 11.294904 8.086360 34 H 2.436318 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829347 2.742436 2.729793 4.583558 2.162950 38 H 6.867241 5.070628 4.648818 2.674286 3.408243 39 H 6.186753 5.883229 4.633996 2.675819 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768498 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782625 8.670870 13.633834 9.877284 44 H 3.386225 5.145633 5.014331 9.892373 6.135871 45 H 2.552526 3.923289 3.538367 8.138938 4.486235 46 H 2.767248 4.799248 4.189986 8.574627 5.085814 47 H 2.690991 4.482873 4.394823 9.432149 5.580342 48 H 3.436270 5.707381 5.404079 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040303 9.082605 9.038867 7.930652 6.719308 27 C 8.705474 9.614350 9.370981 8.149445 7.063845 28 C 10.088794 10.997933 10.730238 9.486762 8.425421 29 C 10.851027 11.859850 11.718469 10.529482 9.386764 30 C 10.333770 11.442492 11.463918 10.369437 9.137856 31 C 8.979637 10.112101 10.194821 9.152677 7.889548 32 H 7.905826 8.355937 8.091663 7.332395 6.823919 33 H 9.102268 10.066500 10.126400 9.223653 8.166953 34 H 5.112898 6.007123 5.854244 4.737400 3.545480 35 H 6.804310 8.074513 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275413 5.287553 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257021 9.051280 8.676758 7.403516 6.419208 42 H 11.928316 12.926141 12.755881 11.546289 10.425409 43 H 11.064432 12.225362 12.329760 11.281029 10.016769 44 H 7.100253 8.259310 8.573403 7.796343 6.559607 45 H 5.426224 6.528722 6.830077 6.111414 4.920033 46 H 6.442873 7.429719 7.308383 6.150476 4.920325 47 H 6.778477 7.934056 8.088426 7.122536 5.810880 48 H 7.832885 8.935622 8.935810 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645137 5.637829 6.466858 7.232462 7.238926 33 H 3.156607 3.668829 4.082597 4.086018 3.621149 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342491 9.148860 10.519231 11.167794 10.526111 38 H 10.060728 10.638009 12.023847 12.856397 12.392948 39 H 8.154348 8.188472 9.471585 10.606711 10.588453 40 H 5.900452 6.128585 7.467381 8.477608 8.320628 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985121 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008386 4.727611 5.639641 5.960342 5.406269 48 H 2.666759 3.192205 3.928294 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495175 0.000000 33 H 3.120137 4.161997 0.000000 34 H 4.435994 5.005961 4.958723 0.000000 35 H 2.832798 7.123843 4.789520 3.483054 0.000000 36 H 7.857478 8.727984 8.554359 5.229404 5.206396 37 H 9.148632 8.359688 9.279051 5.640868 6.817422 38 H 11.046514 9.108845 10.906933 7.030409 8.943291 39 H 9.448889 7.389519 9.498229 5.025211 8.085036 40 H 7.131744 6.464363 7.579245 2.761421 5.629917 41 H 3.369445 5.293505 4.221848 3.170550 4.522596 42 H 3.390731 8.017086 4.853216 6.933335 6.064456 43 H 2.136241 8.028736 4.130996 6.557885 4.576313 44 H 2.806421 5.154478 2.687442 3.641700 2.564516 45 H 4.106435 4.594263 3.791864 2.555333 3.019863 46 H 4.248284 7.414986 6.252112 2.655726 3.062789 47 H 4.428776 8.594207 6.840470 3.887189 2.514401 48 H 3.065554 7.890626 5.742571 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313401 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301539 4.959275 4.305051 0.000000 40 H 4.762318 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811215 10.096632 7.340867 5.439254 42 H 11.095207 12.250941 13.928008 11.582109 9.495988 43 H 9.728923 11.173599 13.144612 11.552254 9.241151 44 H 6.036962 7.111147 9.066929 8.311479 6.116847 45 H 4.829004 5.526284 7.347036 6.683725 4.608226 46 H 5.810307 6.879184 8.455281 6.376672 4.040568 47 H 5.373035 6.965487 8.863754 7.540660 5.153447 48 H 6.703477 8.112979 9.925164 8.087684 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985221 4.530356 0.000000 45 H 4.567437 7.199675 6.085393 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767562 4.406540 47 H 4.897049 6.874101 5.985670 4.912791 4.822186 48 H 3.556630 5.132392 4.544117 4.416971 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586204108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000025 -0.000004 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000053 -0.000000050 -0.000000148 2 9 0.000000227 0.000000550 0.000000315 3 9 0.000000226 0.000000900 0.000000215 4 8 0.000000081 0.000000142 -0.000000186 5 7 0.000000182 0.000000143 0.000000291 6 7 0.000000093 -0.000000126 0.000000807 7 7 -0.000000140 0.000000167 0.000000797 8 7 -0.000000074 -0.000000107 -0.000000191 9 7 -0.000000404 -0.000001283 -0.000000624 10 6 0.000000246 -0.000000377 0.000000503 11 6 0.000000259 0.000000221 0.000000709 12 6 0.000000145 0.000000012 0.000000259 13 6 0.000000125 0.000000293 0.000000151 14 6 0.000000073 0.000000151 -0.000000104 15 6 -0.000000020 0.000000429 -0.000000285 16 6 -0.000000141 -0.000000033 -0.000000245 17 6 -0.000000090 -0.000000356 -0.000000453 18 6 -0.000000141 -0.000000424 -0.000000075 19 6 -0.000000367 -0.000001172 -0.000000599 20 6 -0.000000197 -0.000000519 -0.000000442 21 6 -0.000000253 -0.000000776 -0.000000491 22 6 -0.000000266 -0.000000975 -0.000000482 23 6 -0.000000357 -0.000000904 -0.000000502 24 6 -0.000000342 -0.000000679 -0.000000568 25 6 -0.000000204 -0.000000552 -0.000000345 26 6 0.000000179 0.000000511 0.000000190 27 6 0.000000222 0.000000549 0.000000142 28 6 0.000000195 0.000000809 0.000000230 29 6 0.000000325 0.000000970 0.000000341 30 6 0.000000260 0.000000869 0.000000400 31 6 0.000000061 0.000000692 0.000000234 32 1 0.000000149 -0.000000264 0.000000750 33 1 0.000000294 0.000000291 0.000000825 34 1 -0.000000065 -0.000000059 0.000000119 35 1 0.000000081 0.000000391 -0.000000018 36 1 -0.000000181 -0.000000518 -0.000000347 37 1 -0.000000258 -0.000000811 -0.000000336 38 1 -0.000000347 -0.000001153 -0.000000467 39 1 -0.000000267 -0.000000690 -0.000000516 40 1 -0.000000162 -0.000000366 -0.000000410 41 1 0.000000094 0.000000483 0.000000099 42 1 0.000000334 0.000001128 0.000000416 43 1 0.000000305 0.000000975 0.000000457 44 1 0.000000117 0.000000160 0.000000385 45 1 0.000000003 -0.000000060 0.000000309 46 1 -0.000000000 0.000000371 -0.000000387 47 1 -0.000000011 0.000000427 -0.000000455 48 1 0.000000067 0.000000621 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000045 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= 3.41D-11 DEPred=-1.18D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00225 0.00257 0.00295 0.00387 0.00441 Eigenvalues --- 0.00810 0.00949 0.01334 0.01461 0.01630 Eigenvalues --- 0.01794 0.01897 0.02040 0.02067 0.02068 Eigenvalues --- 0.02129 0.02142 0.02156 0.02174 0.02185 Eigenvalues --- 0.02196 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02252 0.02257 0.02264 0.02293 0.02404 Eigenvalues --- 0.02450 0.02489 0.03096 0.04520 0.04682 Eigenvalues --- 0.04830 0.05180 0.05471 0.05555 0.05584 Eigenvalues --- 0.05718 0.05992 0.06201 0.06657 0.07236 Eigenvalues --- 0.07373 0.08430 0.08750 0.09770 0.12543 Eigenvalues --- 0.15078 0.15345 0.15844 0.15911 0.15936 Eigenvalues --- 0.15994 0.16001 0.16004 0.16014 0.16019 Eigenvalues --- 0.16024 0.16114 0.16144 0.16878 0.18711 Eigenvalues --- 0.19243 0.19338 0.20681 0.21630 0.22038 Eigenvalues --- 0.22281 0.22544 0.22957 0.23354 0.23691 Eigenvalues --- 0.24070 0.24463 0.24674 0.24809 0.24970 Eigenvalues --- 0.25053 0.25163 0.25701 0.25829 0.26933 Eigenvalues --- 0.27347 0.28656 0.29344 0.29662 0.30992 Eigenvalues --- 0.32507 0.33630 0.34332 0.34448 0.34533 Eigenvalues --- 0.34614 0.34694 0.34746 0.34810 0.35335 Eigenvalues --- 0.35414 0.35454 0.35461 0.35494 0.35506 Eigenvalues --- 0.35715 0.35948 0.35972 0.36453 0.36721 Eigenvalues --- 0.39183 0.40379 0.40953 0.41823 0.42313 Eigenvalues --- 0.43086 0.44039 0.45307 0.45482 0.46532 Eigenvalues --- 0.46715 0.46845 0.46983 0.47509 0.47623 Eigenvalues --- 0.47980 0.48222 0.49471 0.51148 0.52029 Eigenvalues --- 0.52661 0.54041 0.54130 0.56254 0.59175 Eigenvalues --- 0.62880 0.67308 1.25970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.26743769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25391589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 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2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 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-0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.183732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977251 6.694371 2 9 0 -2.005373 10.811605 2.790467 3 9 0 2.380433 9.362868 -0.051219 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112906 11.207001 5.095352 6 7 0 2.111531 10.935101 5.962638 7 7 0 2.702779 12.624644 4.577917 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763369 4.203116 11.978397 10 6 0 3.037979 11.809911 5.611593 11 6 0 1.483546 12.211767 4.279370 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350906 8.340586 4.375884 15 6 0 -1.363104 7.114363 3.453560 16 6 0 -1.472198 7.893352 5.806944 17 6 0 -2.182724 7.278568 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980394 4.686032 11.266891 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109181 6.369129 10.064296 22 6 0 0.820815 5.793660 10.914439 23 6 0 2.016783 5.278591 10.393130 24 6 0 2.266412 5.349671 9.015734 25 6 0 1.326836 5.924515 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293246 9.720939 0.652487 29 6 0 0.324972 10.502241 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865142 6.126130 33 1 0 0.841858 12.607242 3.504399 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972411 4.139675 36 1 0 -2.732898 7.070635 8.958192 37 1 0 -1.018898 6.784580 10.485371 38 1 0 0.632236 5.747698 11.981609 39 1 0 3.191800 4.952171 8.612747 40 1 0 1.515698 5.973302 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358735 44 1 0 -0.939516 11.090519 4.826721 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479547 6.497707 3.633357 47 1 0 -2.255033 6.509365 3.635956 48 1 0 -1.366241 7.421428 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441764 3.897756 5.612008 2.845487 0.000000 6 N 5.920275 5.198733 6.221792 3.090978 1.350321 7 N 7.628556 5.352456 5.672035 4.495793 2.192064 8 N 2.556261 5.270059 7.413334 2.768833 4.376028 9 N 9.350309 12.703094 13.162341 9.025009 10.171317 10 C 7.203511 5.864365 6.203856 4.066309 2.082285 11 C 6.599077 4.043494 5.260668 3.805924 1.346386 12 C 4.088016 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057252 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984417 5.918961 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190296 11.585779 12.261009 7.989887 9.170520 20 C 3.983503 7.641125 9.482817 4.759615 6.048889 21 C 4.700519 8.731537 10.839017 6.081961 7.041939 22 C 6.074956 9.958214 11.636894 6.969665 7.953072 23 C 6.765799 10.227046 11.220427 6.775631 8.001843 24 C 6.297188 9.318520 9.916066 5.618731 7.142008 25 C 4.981780 7.998144 8.977053 4.480376 6.117912 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985891 6.939509 6.856033 4.792245 3.124366 33 H 6.789738 3.441037 5.053275 4.292477 2.136650 34 H 4.112713 4.783496 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250171 10.609899 6.048348 6.842607 37 H 4.424842 8.740802 11.367618 6.583217 7.290727 38 H 6.772132 10.820223 12.685211 7.990763 8.800884 39 H 7.122528 9.759227 9.755863 5.806816 7.471061 40 H 4.925247 7.378643 7.967745 3.632137 5.621638 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133619 43 H 7.366596 2.555098 4.509434 5.767361 5.456922 44 H 4.157020 2.315205 6.148263 3.360971 2.073203 45 H 3.491418 3.841731 6.773302 2.726982 2.042217 46 H 4.211115 4.652776 5.474005 2.623819 5.181775 47 H 3.465809 4.391634 6.574593 3.942370 5.961596 48 H 4.611165 3.471378 4.882539 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434658 6.429284 0.000000 9 N 9.178102 11.261177 7.633483 0.000000 10 C 1.321678 1.358174 5.728706 9.946141 0.000000 11 C 2.204004 1.321411 5.667083 11.340684 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301935 4.417506 2.973570 10.018738 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976562 17 C 6.014588 8.032199 2.306602 7.760988 7.330976 18 C 5.229337 7.360732 1.378566 6.863255 6.534616 19 C 8.242626 10.384652 6.487646 1.162970 9.095898 20 C 5.618657 7.859344 2.462813 5.393771 6.839215 21 C 6.527117 8.782878 3.732500 4.832395 7.702810 22 C 7.254012 9.505558 4.877741 3.510052 8.320533 23 C 7.185704 9.394242 5.090325 2.592351 8.158681 24 C 6.367292 8.532870 4.251916 3.511815 7.342900 25 C 5.532819 7.727688 2.870874 4.834555 6.643201 26 C 4.040217 4.387077 4.430798 11.355586 4.673319 27 C 4.418592 4.497357 5.187961 11.523993 4.802075 28 C 5.508310 5.082055 6.537529 12.838385 5.656910 29 C 6.200733 5.544848 7.212198 13.928795 6.332914 30 C 5.937988 5.451326 6.692971 13.799931 6.235305 31 C 4.926517 4.892781 5.367633 12.579617 5.455458 32 H 2.100652 2.150704 6.345845 9.643969 1.081798 33 H 3.232811 2.148434 6.164838 12.287116 3.146260 34 H 3.236935 5.018462 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883018 8.920785 3.350368 7.716593 8.183122 37 H 6.890683 9.102485 4.073075 5.635882 8.091100 38 H 8.082417 10.314756 5.836244 3.491381 9.116750 39 H 6.632157 8.682501 4.892003 3.495051 7.487268 40 H 5.126919 7.214471 2.524155 5.648955 6.214600 41 H 4.205623 4.556739 4.930912 10.716228 4.600321 42 H 7.149763 6.273204 8.285407 14.930589 7.160726 43 H 6.734078 6.123871 7.453804 14.712531 7.004715 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185656 2.765594 9.230701 3.745527 46 H 5.641782 6.968411 2.991344 9.638838 6.671276 47 H 6.638333 7.928671 3.469657 10.542119 7.746929 48 H 6.090846 6.953593 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481359 17 C 7.211719 4.789063 4.819098 3.915589 4.673559 18 C 6.672461 4.387702 4.272788 3.671321 4.347498 19 C 10.377991 8.975828 8.934456 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374877 6.411882 6.531463 6.147076 6.769751 22 C 9.255023 7.492881 7.598789 7.345468 7.885332 23 C 9.259121 7.685868 7.634347 7.544825 7.934187 24 C 8.374627 6.841819 6.603052 6.599907 6.872067 25 C 7.397478 5.642499 5.347185 5.237730 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735571 3.585939 2.534092 3.623080 3.665551 28 C 4.403944 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125969 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688589 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589960 4.875659 5.919135 34 H 4.381096 2.658090 1.923804 2.480358 3.077306 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130253 5.747204 5.878396 4.951789 5.672673 37 H 8.615743 6.563338 6.822456 6.313256 7.047950 38 H 10.091254 8.353751 8.560444 8.276652 8.864354 39 H 8.625429 7.299658 6.944830 7.075912 7.213836 40 H 6.849680 5.155493 4.630790 4.613402 4.789697 41 H 4.018580 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032418 5.080069 4.700885 5.099365 5.350147 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076311 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533281 7.373755 28 C 6.128309 8.532100 7.909045 11.868543 8.753723 29 C 6.579228 8.992130 8.556429 12.919288 9.552185 30 C 5.874459 8.221716 7.968680 12.739383 9.100330 31 C 4.532893 6.859823 6.616176 11.498362 7.771877 32 H 6.759472 7.926046 7.041845 8.887196 7.135302 33 H 5.733875 7.630290 7.224155 11.294918 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408380 40 H 3.782288 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276852 9.768503 6.907816 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519899 8.782621 8.670867 13.633834 9.877281 44 H 3.386216 5.145619 5.014320 9.892368 6.135862 45 H 2.552526 3.923283 3.538360 8.138932 4.486227 46 H 2.767248 4.799251 4.189988 8.574625 5.085814 47 H 2.690992 4.482878 4.394825 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082595 9.038867 7.930664 6.719321 27 C 8.705464 9.614342 9.370983 8.149458 7.063860 28 C 10.088784 10.997925 10.730241 9.486776 8.425435 29 C 10.851016 11.859841 11.718470 10.529495 9.386776 30 C 10.333757 11.442481 11.463918 10.369447 9.137867 31 C 8.979624 10.112090 10.194820 9.152687 7.889559 32 H 7.905820 8.355937 8.091695 7.332458 6.823980 33 H 9.102240 10.066481 10.126410 9.223692 8.166991 34 H 5.112888 6.007114 5.854245 4.737411 3.545495 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287545 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676762 7.403531 6.419225 42 H 11.928305 12.926132 12.755883 11.546301 10.425422 43 H 11.064418 12.225350 12.329759 11.281039 10.016779 44 H 7.100224 8.259285 8.573396 7.796354 6.559620 45 H 5.426196 6.528698 6.830070 6.111427 4.920049 46 H 6.442878 7.429723 7.308381 6.150468 4.920317 47 H 6.778488 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645123 5.637809 6.466833 7.232436 7.238905 33 H 3.156629 3.668865 4.082633 4.086043 3.621160 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217266 37 H 8.342468 9.148841 10.519211 11.167773 10.526087 38 H 10.060712 10.637995 12.023833 12.856381 12.392931 39 H 8.154368 8.188496 9.471609 10.606733 10.588472 40 H 5.900477 6.128613 7.467407 8.477632 8.320650 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654302 4.734723 5.439768 5.222878 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005969 4.958744 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857474 8.728000 8.554341 5.229404 5.206397 37 H 9.148607 8.359656 9.278996 5.640849 6.817412 38 H 11.046497 9.108827 10.906896 7.030395 8.943285 39 H 9.448908 7.389609 9.498292 5.025230 8.085042 40 H 7.131766 6.464451 7.579311 2.761454 5.629924 41 H 3.369445 5.293488 4.221888 3.170551 4.522595 42 H 3.390731 8.017057 4.853241 6.933336 6.064453 43 H 2.136240 8.028714 4.130997 6.557885 4.576310 44 H 2.806423 5.154479 2.687430 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019868 46 H 4.248286 7.414986 6.252132 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890619 5.742586 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313418 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301529 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811197 10.096619 7.340892 5.439285 42 H 11.095206 12.250920 13.927993 11.582131 9.496011 43 H 9.728919 11.173575 13.144594 11.552273 9.241171 44 H 6.036948 7.111099 9.066894 8.311503 6.116878 45 H 4.828998 5.526238 7.347001 6.683750 4.608262 46 H 5.810311 6.879193 8.455288 6.376660 4.040552 47 H 5.373041 6.965504 8.863767 7.540642 5.153423 48 H 6.703481 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394542 6.057687 4.767559 4.406539 47 H 4.897052 6.874102 5.985670 4.912787 4.822188 48 H 3.556631 5.132394 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583617672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000023 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3165 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2526 514. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000024 -0.000000122 -0.000000129 2 9 0.000000184 0.000000586 0.000000310 3 9 0.000000247 0.000000884 0.000000214 4 8 0.000000079 0.000000144 -0.000000064 5 7 0.000000019 -0.000000020 0.000000656 6 7 0.000000082 -0.000000135 0.000000453 7 7 0.000000412 0.000000038 0.000000880 8 7 -0.000000055 -0.000000121 -0.000000348 9 7 -0.000000440 -0.000001283 -0.000000658 10 6 0.000000054 -0.000000059 0.000000620 11 6 0.000000209 0.000000083 0.000000668 12 6 0.000000151 0.000000095 0.000000289 13 6 0.000000039 0.000000277 0.000000079 14 6 0.000000015 0.000000169 -0.000000110 15 6 0.000000005 0.000000465 -0.000000290 16 6 -0.000000032 0.000000012 -0.000000142 17 6 -0.000000214 -0.000000311 -0.000000345 18 6 -0.000000176 -0.000000364 -0.000000253 19 6 -0.000000345 -0.000001131 -0.000000573 20 6 -0.000000191 -0.000000557 -0.000000410 21 6 -0.000000269 -0.000000807 -0.000000370 22 6 -0.000000325 -0.000000989 -0.000000468 23 6 -0.000000293 -0.000000964 -0.000000477 24 6 -0.000000231 -0.000000711 -0.000000462 25 6 -0.000000223 -0.000000478 -0.000000457 26 6 0.000000167 0.000000472 0.000000185 27 6 0.000000151 0.000000582 0.000000181 28 6 0.000000171 0.000000845 0.000000228 29 6 0.000000313 0.000000932 0.000000364 30 6 0.000000260 0.000000870 0.000000399 31 6 0.000000198 0.000000647 0.000000252 32 1 0.000000074 -0.000000272 0.000000703 33 1 0.000000194 0.000000365 0.000000695 34 1 -0.000000039 -0.000000024 0.000000007 35 1 0.000000085 0.000000348 0.000000002 36 1 -0.000000203 -0.000000483 -0.000000382 37 1 -0.000000249 -0.000000858 -0.000000353 38 1 -0.000000359 -0.000001170 -0.000000486 39 1 -0.000000255 -0.000000667 -0.000000535 40 1 -0.000000149 -0.000000342 -0.000000407 41 1 0.000000115 0.000000464 0.000000099 42 1 0.000000326 0.000001136 0.000000413 43 1 0.000000309 0.000000984 0.000000441 44 1 0.000000123 0.000000174 0.000000438 45 1 0.000000053 -0.000000094 0.000000247 46 1 -0.000000011 0.000000358 -0.000000387 47 1 -0.000000012 0.000000425 -0.000000458 48 1 0.000000062 0.000000610 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000444 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 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= -4.55D-11 DEPred=-1.18D-11 R= 3.84D+00 Trust test= 3.84D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -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 0.00247 0.00307 0.00385 0.00480 Eigenvalues --- 0.00810 0.00947 0.01334 0.01469 0.01629 Eigenvalues --- 0.01794 0.01897 0.02039 0.02067 0.02071 Eigenvalues --- 0.02129 0.02142 0.02157 0.02174 0.02185 Eigenvalues --- 0.02196 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02253 0.02257 0.02265 0.02293 0.02405 Eigenvalues --- 0.02448 0.02488 0.03097 0.04525 0.04680 Eigenvalues --- 0.04847 0.05181 0.05477 0.05556 0.05578 Eigenvalues --- 0.05654 0.05976 0.06223 0.06644 0.07160 Eigenvalues --- 0.07351 0.08434 0.08767 0.09772 0.12564 Eigenvalues --- 0.15086 0.15372 0.15834 0.15928 0.15939 Eigenvalues --- 0.15994 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16024 0.16113 0.16152 0.16906 0.18703 Eigenvalues --- 0.19249 0.19451 0.20698 0.21630 0.22036 Eigenvalues --- 0.22236 0.22535 0.22960 0.23368 0.23694 Eigenvalues --- 0.24075 0.24465 0.24700 0.24813 0.24978 Eigenvalues --- 0.25059 0.25163 0.25716 0.25835 0.26949 Eigenvalues --- 0.27367 0.28722 0.29344 0.29670 0.30994 Eigenvalues --- 0.32504 0.33667 0.34360 0.34448 0.34535 Eigenvalues --- 0.34631 0.34694 0.34753 0.34826 0.35334 Eigenvalues --- 0.35414 0.35454 0.35461 0.35495 0.35507 Eigenvalues --- 0.35715 0.35958 0.35973 0.36490 0.36734 Eigenvalues --- 0.39179 0.40402 0.40961 0.41818 0.42321 Eigenvalues --- 0.43101 0.44040 0.45321 0.45482 0.46537 Eigenvalues --- 0.46706 0.46843 0.46968 0.47529 0.47664 Eigenvalues --- 0.47991 0.48254 0.49525 0.51142 0.52136 Eigenvalues --- 0.52604 0.54052 0.54135 0.56250 0.59182 Eigenvalues --- 0.62959 0.67425 1.25979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.52167806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13862809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 -0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11217 0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03941 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56874 -0.00000 0.00000 -0.00001 -0.00001 -1.56875 D15 2.56798 -0.00000 0.00000 -0.00001 -0.00001 2.56797 D16 0.52850 -0.00000 0.00000 -0.00001 -0.00001 0.52849 D17 1.53702 -0.00000 0.00000 -0.00002 -0.00002 1.53700 D18 -0.60944 -0.00000 0.00000 -0.00002 -0.00002 -0.60946 D19 -2.64892 -0.00000 0.00000 -0.00002 -0.00002 -2.64894 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11619 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000019 0.000004 NO Predicted change in Energy=-7.216990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977251 6.694373 2 9 0 -2.005375 10.811610 2.790465 3 9 0 2.380426 9.362859 -0.051221 4 8 0 1.084752 8.431531 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111524 10.935100 5.962653 7 7 0 2.702801 12.624619 4.577914 8 7 0 -0.487057 7.380680 6.491408 9 7 0 3.763377 4.203126 11.978395 10 6 0 3.037983 11.809899 5.611606 11 6 0 1.483568 12.211749 4.279360 12 6 0 -0.111176 10.438715 5.109423 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350911 8.340591 4.375886 15 6 0 -1.363112 7.114368 3.453562 16 6 0 -1.472200 7.893357 5.806946 17 6 0 -2.182726 7.278567 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980401 4.686041 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109193 6.369101 10.064292 22 6 0 0.820804 5.793635 10.914434 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266429 5.349707 9.015736 25 6 0 1.326851 5.924548 8.174059 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182085 9.293444 1.967005 28 6 0 1.293241 9.720933 0.652485 29 6 0 0.324968 10.502236 0.040649 30 6 0 -0.793886 10.863896 0.784489 31 6 0 -0.902679 10.436145 2.097902 32 1 0 3.987972 11.865129 6.126152 33 1 0 0.841892 12.607219 3.504377 34 1 0 0.914041 7.995904 5.326339 35 1 0 -2.211647 8.972417 4.139678 36 1 0 -2.732901 7.070634 8.958192 37 1 0 -1.018923 6.784526 10.485366 38 1 0 0.632215 5.747649 11.981602 39 1 0 3.191828 4.952231 8.612752 40 1 0 1.515723 5.973357 7.107561 41 1 0 1.958472 8.684674 2.413068 42 1 0 0.446201 10.817710 -0.989489 43 1 0 -1.583708 11.472972 0.358732 44 1 0 -0.939513 11.090528 4.826716 45 1 0 -0.259671 10.114535 6.140911 46 1 0 -0.479555 6.497711 3.633357 47 1 0 -2.255041 6.509371 3.635960 48 1 0 -1.366251 7.421433 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441768 3.897761 5.612011 2.845482 0.000000 6 N 5.920270 5.198738 6.221811 3.090982 1.350321 7 N 7.628561 5.352467 5.672028 4.495777 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350310 12.703095 13.162335 9.025007 10.171306 10 C 7.203508 5.864374 6.203870 4.066305 2.082285 11 C 6.599086 4.043503 5.260653 3.805907 1.346386 12 C 4.088022 3.017384 5.830763 2.422730 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847640 15 C 3.716402 3.810748 5.599401 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262555 17 C 1.715142 6.339956 9.530209 4.984417 5.918962 18 C 2.543650 6.355802 8.782929 4.081287 5.337499 19 C 8.190298 11.585780 12.261004 7.989885 9.170510 20 C 3.983503 7.641128 9.482815 4.759614 6.048885 21 C 4.700519 8.731549 10.839022 6.081970 7.041956 22 C 6.074956 9.958225 11.636898 6.969672 7.953083 23 C 6.765800 10.227048 11.220422 6.775629 8.001834 24 C 6.297190 9.318514 9.916053 5.618720 7.141980 25 C 4.981782 7.998137 8.977040 4.480363 6.117882 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688282 29 C 7.840136 3.617692 2.351920 4.946946 5.164066 30 C 6.926089 2.344010 3.609401 4.797782 4.726218 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985885 6.939518 6.856056 4.792243 3.124365 33 H 6.789754 3.441047 5.053240 4.292454 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225527 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048349 6.842609 37 H 4.424841 8.740823 11.367631 6.583234 7.290762 38 H 6.772131 10.820239 12.685220 7.990775 8.800908 39 H 7.122530 9.759214 9.755841 5.806797 7.471017 40 H 4.925250 7.378627 7.967723 3.632110 5.621587 41 H 6.562391 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133625 43 H 7.366601 2.555099 4.509434 5.767361 5.456929 44 H 4.157033 2.315205 6.148261 3.360971 2.073204 45 H 3.491421 3.841729 6.773303 2.726983 2.042216 46 H 4.211112 4.652775 5.474001 2.623820 5.181773 47 H 3.465803 4.391635 6.574592 3.942371 5.961596 48 H 4.611162 3.471376 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429273 0.000000 9 N 9.178086 11.261149 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946114 0.000000 11 C 2.204004 1.321411 5.667075 11.340666 2.086282 12 C 2.432035 3.602659 3.376795 10.053731 3.471245 13 C 3.301940 4.417501 2.973570 10.018737 4.295436 14 C 4.608445 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939646 3.172838 10.364796 6.787842 16 C 4.703140 6.428530 1.304543 8.894709 5.976555 17 C 6.014581 8.032200 2.306601 7.760989 7.330969 18 C 5.229328 7.360725 1.378566 6.863256 6.534605 19 C 8.242610 10.384626 6.487647 1.162970 9.095872 20 C 5.618645 7.859332 2.462813 5.393771 6.839199 21 C 6.527127 8.782891 3.732503 4.832395 7.702818 22 C 7.254018 9.505564 4.877743 3.510052 8.320535 23 C 7.185689 9.394220 5.090325 2.592351 8.158658 24 C 6.367255 8.532821 4.251914 3.511815 7.342852 25 C 5.532781 7.727642 2.870871 4.834555 6.643154 26 C 4.040228 4.387076 4.430798 11.355584 4.673327 27 C 4.418608 4.497350 5.187959 11.523989 4.802085 28 C 5.508328 5.082052 6.537527 12.838381 5.656924 29 C 6.200749 5.544852 7.212197 13.928792 6.332930 30 C 5.938001 5.451334 6.692971 13.799929 6.235319 31 C 4.926528 4.892788 5.367634 12.579616 5.455469 32 H 2.100652 2.150704 6.345831 9.643935 1.081798 33 H 3.232811 2.148434 6.164833 12.287100 3.146260 34 H 3.236933 5.018447 1.923269 8.170296 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883009 8.920787 3.350368 7.716596 8.183115 37 H 6.890711 9.102522 4.073080 5.635881 8.091130 38 H 8.082435 10.314777 5.836248 3.491381 9.116766 39 H 6.632104 8.682430 4.891999 3.495051 7.487199 40 H 5.126860 7.214400 2.524149 5.648955 6.214530 41 H 4.205639 4.556726 4.930909 10.716224 4.600329 42 H 7.149780 6.273209 8.285407 14.930586 7.160743 43 H 6.734090 6.123884 7.453805 14.712530 7.004729 44 H 3.259346 3.960024 4.091318 10.986355 4.117526 45 H 2.515486 4.185657 2.765595 9.230704 3.745523 46 H 5.641785 6.968400 2.991345 9.638841 6.671274 47 H 6.638333 7.928666 3.469658 10.542122 7.746927 48 H 6.090853 6.953588 4.180228 11.327960 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211725 4.789069 4.819100 3.915589 4.673556 18 C 6.672459 4.387707 4.272789 3.671321 4.347498 19 C 10.377974 8.975828 8.934456 8.921990 9.263420 20 C 7.387288 5.369414 5.286383 4.934340 5.478749 21 C 8.374895 6.411902 6.531474 6.147080 6.769748 22 C 9.255034 7.492897 7.598798 7.345471 7.885331 23 C 9.259108 7.685869 7.634347 7.544826 7.934189 24 C 8.374590 6.841805 6.603042 6.599905 6.872072 25 C 7.397441 5.642483 5.347174 5.237727 5.561894 26 C 3.316195 2.517892 1.524981 2.537841 2.998738 27 C 3.735557 3.585940 2.534092 3.623080 3.665549 28 C 4.403932 4.727780 3.809470 4.770807 4.657942 29 C 4.715025 5.087901 4.353908 5.125970 5.096591 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589948 4.875656 5.919124 34 H 4.381081 2.658090 1.923804 2.480357 3.077308 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130261 5.747210 5.878398 4.951789 5.672670 37 H 8.615783 6.563372 6.822475 6.313263 7.047945 38 H 10.091279 8.353775 8.560457 8.276656 8.864350 39 H 8.625371 7.299633 6.944813 7.075908 7.213844 40 H 6.849620 5.155461 4.630768 4.613397 4.789708 41 H 4.018562 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176810 6.060450 43 H 5.032424 5.080069 4.700885 5.099366 5.350146 44 H 2.725446 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076299 4.224451 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909044 11.868539 8.753721 29 C 6.579229 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739382 9.100331 31 C 4.532894 6.859826 6.616178 11.498361 7.771878 32 H 6.759463 7.926034 7.041829 8.887163 7.135281 33 H 5.733876 7.630302 7.224157 11.294904 8.086359 34 H 2.436318 4.187176 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940127 37 H 4.829346 2.742438 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782285 4.034055 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768498 6.907814 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519901 8.782625 8.670870 13.633833 9.877283 44 H 3.386223 5.145631 5.014329 9.892371 6.135869 45 H 2.552526 3.923288 3.538365 8.138935 4.486232 46 H 2.767248 4.799249 4.189988 8.574629 5.085815 47 H 2.690992 4.482873 4.394823 9.432150 5.580343 48 H 3.436270 5.707381 5.404080 10.242600 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040300 9.082602 9.038867 7.930654 6.719310 27 C 8.705472 9.614348 9.370981 8.149446 7.063847 28 C 10.088792 10.997931 10.730238 9.486764 8.425423 29 C 10.851025 11.859848 11.718468 10.529484 9.386766 30 C 10.333767 11.442490 11.463917 10.369438 9.137857 31 C 8.979634 10.112098 10.194820 9.152679 7.889550 32 H 7.905823 8.355934 8.091666 7.332403 6.823928 33 H 9.102261 10.066495 10.126400 9.223658 8.166958 34 H 5.112896 6.007121 5.854244 4.737401 3.545482 35 H 6.804309 8.074512 8.404142 7.546730 6.171443 36 H 2.932481 4.252814 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051278 8.676758 7.403518 6.419211 42 H 11.928314 12.926138 12.755881 11.546290 10.425411 43 H 11.064429 12.225359 12.329759 11.281031 10.016771 44 H 7.100247 8.259304 8.573400 7.796344 6.559608 45 H 5.426218 6.528716 6.830074 6.111415 4.920034 46 H 6.442875 7.429721 7.308384 6.150476 4.920325 47 H 6.778480 7.934059 8.088426 7.122535 5.810878 48 H 7.832886 8.935623 8.935811 7.822516 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645134 5.637825 6.466853 7.232456 7.238922 33 H 3.156611 3.668835 4.082603 4.086022 3.621151 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342486 9.148857 10.519227 11.167790 10.526107 38 H 10.060725 10.638005 12.023844 12.856393 12.392945 39 H 8.154350 8.188476 9.471589 10.606714 10.588456 40 H 5.900456 6.128590 7.467385 8.477612 8.320632 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988563 4.928000 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008387 4.727611 5.639642 5.960343 5.406270 48 H 2.666760 3.192206 3.928295 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495172 0.000000 33 H 3.120138 4.161997 0.000000 34 H 4.435994 5.005961 4.958727 0.000000 35 H 2.832798 7.123843 4.789519 3.483054 0.000000 36 H 7.857477 8.727987 8.554356 5.229404 5.206396 37 H 9.148627 8.359681 9.279040 5.640864 6.817420 38 H 11.046511 9.108839 10.906924 7.030406 8.943290 39 H 9.448892 7.389531 9.498238 5.025213 8.085037 40 H 7.131748 6.464376 7.579255 2.761426 5.629918 41 H 3.369445 5.293501 4.221855 3.170550 4.522596 42 H 3.390731 8.017080 4.853220 6.933335 6.064456 43 H 2.136241 8.028732 4.130996 6.557885 4.576313 44 H 2.806421 5.154478 2.687440 3.641700 2.564515 45 H 4.106435 4.594265 3.791863 2.555332 3.019863 46 H 4.248284 7.414985 6.252115 2.655726 3.062789 47 H 4.428776 8.594207 6.840472 3.887189 2.514401 48 H 3.065554 7.890625 5.742573 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313404 0.000000 38 H 4.713310 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762316 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811211 10.096629 7.340870 5.439259 42 H 11.095207 12.250937 13.928004 11.582112 9.495992 43 H 9.728923 11.173595 13.144608 11.552257 9.241154 44 H 6.036960 7.111137 9.066921 8.311481 6.116852 45 H 4.829003 5.526275 7.347028 6.683728 4.608231 46 H 5.810308 6.879187 8.455283 6.376671 4.040567 47 H 5.373036 6.965490 8.863757 7.540657 5.153444 48 H 6.703478 8.112981 9.925165 8.087685 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085394 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767561 4.406540 47 H 4.897050 6.874102 5.985670 4.912791 4.822187 48 H 3.556631 5.132393 4.544117 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586241731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000017 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3544. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3544. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3295 3013. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000072 -0.000000050 -0.000000192 2 9 0.000000217 0.000000553 0.000000318 3 9 0.000000227 0.000000896 0.000000218 4 8 0.000000047 0.000000139 -0.000000091 5 7 0.000000199 0.000000119 0.000000344 6 7 0.000000092 -0.000000141 0.000000706 7 7 -0.000000067 0.000000139 0.000000775 8 7 -0.000000088 -0.000000121 -0.000000192 9 7 -0.000000409 -0.000001286 -0.000000631 10 6 0.000000210 -0.000000334 0.000000593 11 6 0.000000218 0.000000217 0.000000694 12 6 0.000000118 0.000000034 0.000000289 13 6 0.000000122 0.000000268 0.000000139 14 6 0.000000057 0.000000202 -0.000000095 15 6 -0.000000005 0.000000421 -0.000000299 16 6 -0.000000095 -0.000000019 -0.000000214 17 6 -0.000000105 -0.000000359 -0.000000393 18 6 -0.000000130 -0.000000398 -0.000000188 19 6 -0.000000376 -0.000001157 -0.000000598 20 6 -0.000000202 -0.000000533 -0.000000413 21 6 -0.000000251 -0.000000783 -0.000000445 22 6 -0.000000269 -0.000000983 -0.000000480 23 6 -0.000000342 -0.000000914 -0.000000510 24 6 -0.000000319 -0.000000689 -0.000000530 25 6 -0.000000189 -0.000000554 -0.000000374 26 6 0.000000166 0.000000510 0.000000182 27 6 0.000000193 0.000000562 0.000000156 28 6 0.000000220 0.000000799 0.000000241 29 6 0.000000300 0.000000972 0.000000338 30 6 0.000000257 0.000000870 0.000000394 31 6 0.000000118 0.000000672 0.000000263 32 1 0.000000150 -0.000000264 0.000000747 33 1 0.000000284 0.000000297 0.000000801 34 1 -0.000000042 -0.000000028 0.000000026 35 1 0.000000073 0.000000370 -0.000000019 36 1 -0.000000184 -0.000000512 -0.000000346 37 1 -0.000000260 -0.000000812 -0.000000345 38 1 -0.000000349 -0.000001156 -0.000000473 39 1 -0.000000269 -0.000000684 -0.000000519 40 1 -0.000000167 -0.000000355 -0.000000409 41 1 0.000000101 0.000000482 0.000000092 42 1 0.000000333 0.000001130 0.000000410 43 1 0.000000305 0.000000977 0.000000455 44 1 0.000000123 0.000000160 0.000000388 45 1 0.000000016 -0.000000070 0.000000290 46 1 -0.000000010 0.000000367 -0.000000388 47 1 -0.000000014 0.000000428 -0.000000452 48 1 0.000000067 0.000000616 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000445 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 0.000000032 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= 2.05D-11 DEPred=-7.22D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00227 0.00253 0.00296 0.00386 0.00439 Eigenvalues --- 0.00810 0.00949 0.01334 0.01462 0.01629 Eigenvalues --- 0.01794 0.01897 0.02039 0.02067 0.02069 Eigenvalues --- 0.02129 0.02142 0.02156 0.02174 0.02185 Eigenvalues --- 0.02196 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02253 0.02258 0.02264 0.02294 0.02404 Eigenvalues --- 0.02450 0.02489 0.03096 0.04522 0.04686 Eigenvalues --- 0.04830 0.05180 0.05475 0.05556 0.05585 Eigenvalues --- 0.05717 0.05996 0.06202 0.06651 0.07229 Eigenvalues --- 0.07370 0.08431 0.08753 0.09773 0.12540 Eigenvalues --- 0.15079 0.15361 0.15841 0.15918 0.15937 Eigenvalues --- 0.15993 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16024 0.16118 0.16149 0.16887 0.18725 Eigenvalues --- 0.19247 0.19354 0.20687 0.21620 0.22039 Eigenvalues --- 0.22282 0.22542 0.22961 0.23359 0.23694 Eigenvalues --- 0.24070 0.24467 0.24677 0.24810 0.24977 Eigenvalues --- 0.25055 0.25164 0.25720 0.25832 0.26935 Eigenvalues --- 0.27337 0.28676 0.29347 0.29663 0.30998 Eigenvalues --- 0.32505 0.33650 0.34345 0.34448 0.34533 Eigenvalues --- 0.34624 0.34694 0.34756 0.34814 0.35335 Eigenvalues --- 0.35414 0.35454 0.35461 0.35494 0.35507 Eigenvalues --- 0.35715 0.35957 0.35974 0.36470 0.36744 Eigenvalues --- 0.39177 0.40406 0.40932 0.41814 0.42315 Eigenvalues --- 0.43099 0.44035 0.45306 0.45485 0.46522 Eigenvalues --- 0.46716 0.46845 0.46998 0.47517 0.47643 Eigenvalues --- 0.47979 0.48222 0.49485 0.51136 0.52058 Eigenvalues --- 0.52689 0.54063 0.54139 0.56274 0.59186 Eigenvalues --- 0.62907 0.67353 1.25970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.69893791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27437248D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 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D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000018 0.000004 NO Predicted change in Energy=-6.665976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977252 6.694371 2 9 0 -2.005373 10.811605 2.790466 3 9 0 2.380433 9.362868 -0.051219 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112906 11.207001 5.095352 6 7 0 2.111530 10.935101 5.962639 7 7 0 2.702780 12.624642 4.577916 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763370 4.203116 11.978397 10 6 0 3.037979 11.809910 5.611594 11 6 0 1.483547 12.211766 4.279369 12 6 0 -0.111176 10.438710 5.109425 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340586 4.375885 15 6 0 -1.363105 7.114363 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278568 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109182 6.369127 10.064295 22 6 0 0.820814 5.793658 10.914438 23 6 0 2.016783 5.278592 10.393130 24 6 0 2.266413 5.349674 9.015734 25 6 0 1.326837 5.924517 8.174056 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865141 6.126131 33 1 0 0.841860 12.607240 3.504397 34 1 0 0.914044 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732898 7.070636 8.958192 37 1 0 -1.018899 6.784576 10.485370 38 1 0 0.632235 5.747695 11.981608 39 1 0 3.191802 4.952176 8.612747 40 1 0 1.515700 5.973305 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358734 44 1 0 -0.939516 11.090520 4.826720 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479548 6.497707 3.633356 47 1 0 -2.255033 6.509365 3.635957 48 1 0 -1.366242 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441764 3.897756 5.612008 2.845487 0.000000 6 N 5.920274 5.198733 6.221793 3.090978 1.350321 7 N 7.628556 5.352457 5.672034 4.495792 2.192064 8 N 2.556261 5.270060 7.413334 2.768833 4.376027 9 N 9.350309 12.703094 13.162340 9.025008 10.171316 10 C 7.203510 5.864365 6.203856 4.066309 2.082285 11 C 6.599077 4.043494 5.260666 3.805923 1.346386 12 C 4.088016 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057252 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984416 5.918960 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190297 11.585779 12.261008 7.989886 9.170519 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731538 10.839017 6.081962 7.041940 22 C 6.074956 9.958215 11.636894 6.969665 7.953072 23 C 6.765799 10.227046 11.220426 6.775630 8.001842 24 C 6.297188 9.318520 9.916065 5.618730 7.142006 25 C 4.981780 7.998143 8.977052 4.480375 6.117910 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985890 6.939510 6.856034 4.792245 3.124365 33 H 6.789739 3.441038 5.053272 4.292475 2.136650 34 H 4.112713 4.783496 5.739078 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048348 6.842607 37 H 4.424842 8.740803 11.367619 6.583218 7.290729 38 H 6.772132 10.820224 12.685212 7.990764 8.800886 39 H 7.122528 9.759226 9.755861 5.806815 7.471058 40 H 4.925247 7.378642 7.967744 3.632135 5.621634 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366596 2.555098 4.509434 5.767361 5.456923 44 H 4.157021 2.315205 6.148262 3.360971 2.073203 45 H 3.491418 3.841731 6.773302 2.726982 2.042217 46 H 4.211115 4.652776 5.474004 2.623818 5.181775 47 H 3.465809 4.391634 6.574594 3.942369 5.961596 48 H 4.611165 3.471377 4.882540 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178101 11.261175 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946139 0.000000 11 C 2.204004 1.321411 5.667082 11.340683 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301936 4.417505 2.973570 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014588 8.032199 2.306601 7.760988 7.330975 18 C 5.229337 7.360731 1.378566 6.863255 6.534615 19 C 8.242624 10.384650 6.487646 1.162970 9.095896 20 C 5.618656 7.859343 2.462813 5.393771 6.839213 21 C 6.527118 8.782879 3.732500 4.832395 7.702811 22 C 7.254012 9.505559 4.877741 3.510052 8.320533 23 C 7.185702 9.394240 5.090325 2.592351 8.158679 24 C 6.367289 8.532866 4.251916 3.511815 7.342897 25 C 5.532816 7.727685 2.870873 4.834555 6.643197 26 C 4.040218 4.387077 4.430798 11.355586 4.673320 27 C 4.418593 4.497356 5.187961 11.523993 4.802076 28 C 5.508311 5.082055 6.537529 12.838384 5.656911 29 C 6.200734 5.544848 7.212198 13.928795 6.332915 30 C 5.937989 5.451326 6.692971 13.799930 6.235306 31 C 4.926518 4.892782 5.367633 12.579617 5.455458 32 H 2.100652 2.150704 6.345844 9.643967 1.081798 33 H 3.232811 2.148434 6.164838 12.287115 3.146260 34 H 3.236935 5.018461 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883017 8.920785 3.350368 7.716593 8.183121 37 H 6.890685 9.102488 4.073075 5.635882 8.091103 38 H 8.082419 10.314757 5.836245 3.491381 9.116751 39 H 6.632153 8.682496 4.892002 3.495051 7.487263 40 H 5.126915 7.214466 2.524155 5.648955 6.214595 41 H 4.205624 4.556738 4.930912 10.716228 4.600322 42 H 7.149764 6.273204 8.285407 14.930589 7.160727 43 H 6.734079 6.123872 7.453804 14.712531 7.004716 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515491 4.185657 2.765594 9.230702 3.745526 46 H 5.641782 6.968410 2.991344 9.638838 6.671276 47 H 6.638333 7.928670 3.469657 10.542119 7.746928 48 H 6.090847 6.953592 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481359 17 C 7.211719 4.789063 4.819098 3.915589 4.673559 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377989 8.975828 8.934456 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374878 6.411884 6.531464 6.147077 6.769750 22 C 9.255024 7.492882 7.598790 7.345468 7.885332 23 C 9.259120 7.685868 7.634347 7.544825 7.934187 24 C 8.374625 6.841818 6.603051 6.599906 6.872067 25 C 7.397475 5.642498 5.347184 5.237729 5.561888 26 C 3.316201 2.517892 1.524981 2.537841 2.998739 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403942 4.727779 3.809470 4.770807 4.657944 29 C 4.715029 5.087901 4.353908 5.125970 5.096593 30 C 4.383789 4.399083 3.851565 4.424418 4.637558 31 C 3.688589 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457736 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589959 4.875659 5.919134 34 H 4.381095 2.658090 1.923804 2.480358 3.077306 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130253 5.747205 5.878396 4.951789 5.672673 37 H 8.615746 6.563341 6.822457 6.313257 7.047949 38 H 10.091255 8.353753 8.560445 8.276652 8.864353 39 H 8.625425 7.299657 6.944829 7.075912 7.213836 40 H 6.849676 5.155491 4.630788 4.613402 4.789698 41 H 4.018579 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032418 5.080069 4.700885 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076309 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753723 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874460 8.221716 7.968680 12.739383 9.100330 31 C 4.532893 6.859823 6.616176 11.498362 7.771877 32 H 6.759471 7.926045 7.041843 8.887194 7.135300 33 H 5.733875 7.630291 7.224155 11.294917 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408380 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519899 8.782621 8.670868 13.633833 9.877281 44 H 3.386217 5.145620 5.014320 9.892368 6.135862 45 H 2.552526 3.923283 3.538360 8.138932 4.486228 46 H 2.767248 4.799251 4.189988 8.574626 5.085814 47 H 2.690992 4.482878 4.394825 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930663 6.719320 27 C 8.705465 9.614342 9.370983 8.149457 7.063859 28 C 10.088785 10.997925 10.730241 9.486775 8.425434 29 C 10.851017 11.859842 11.718470 10.529494 9.386776 30 C 10.333757 11.442482 11.463918 10.369447 9.137866 31 C 8.979624 10.112090 10.194820 9.152687 7.889558 32 H 7.905820 8.355937 8.091693 7.332454 6.823976 33 H 9.102242 10.066482 10.126409 9.223690 8.166989 34 H 5.112888 6.007115 5.854244 4.737411 3.545494 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051274 8.676762 7.403530 6.419223 42 H 11.928306 12.926132 12.755883 11.546300 10.425421 43 H 11.064419 12.225351 12.329759 11.281038 10.016779 44 H 7.100225 8.259286 8.573396 7.796354 6.559619 45 H 5.426197 6.528699 6.830071 6.111426 4.920048 46 H 6.442878 7.429723 7.308382 6.150469 4.920318 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466834 7.232437 7.238906 33 H 3.156627 3.668862 4.082631 4.086041 3.621159 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217266 37 H 8.342469 9.148842 10.519212 11.167774 10.526089 38 H 10.060713 10.637995 12.023834 12.856382 12.392932 39 H 8.154367 8.188494 9.471608 10.606732 10.588471 40 H 5.900476 6.128611 7.467405 8.477630 8.320649 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654302 4.734722 5.439767 5.222878 47 H 4.008387 4.727613 5.639643 5.960344 5.406270 48 H 2.666761 3.192207 3.928297 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005969 4.958742 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.727999 8.554342 5.229404 5.206397 37 H 9.148609 8.359658 9.278999 5.640850 6.817413 38 H 11.046498 9.108828 10.906898 7.030396 8.943286 39 H 9.448907 7.389604 9.498288 5.025229 8.085042 40 H 7.131765 6.464446 7.579307 2.761452 5.629924 41 H 3.369445 5.293489 4.221885 3.170551 4.522595 42 H 3.390731 8.017058 4.853239 6.933336 6.064454 43 H 2.136240 8.028715 4.130997 6.557886 4.576310 44 H 2.806423 5.154479 2.687431 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019867 46 H 4.248285 7.414986 6.252131 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890620 5.742585 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762308 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811198 10.096620 7.340890 5.439283 42 H 11.095206 12.250921 13.927993 11.582130 9.496010 43 H 9.728919 11.173576 13.144595 11.552271 9.241170 44 H 6.036948 7.111102 9.066896 8.311501 6.116876 45 H 4.828998 5.526240 7.347003 6.683749 4.608260 46 H 5.810311 6.879192 8.455287 6.376661 4.040553 47 H 5.373041 6.965503 8.863766 7.540643 5.153424 48 H 6.703481 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057687 4.767559 4.406539 47 H 4.897052 6.874103 5.985670 4.912787 4.822188 48 H 3.556632 5.132394 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583909939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000016 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3617 3370. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000037 -0.000000111 -0.000000176 2 9 0.000000202 0.000000577 0.000000302 3 9 0.000000245 0.000000883 0.000000214 4 8 0.000000054 0.000000151 -0.000000038 5 7 0.000000087 0.000000047 0.000000595 6 7 0.000000073 -0.000000141 0.000000446 7 7 0.000000312 0.000000083 0.000000764 8 7 -0.000000078 -0.000000130 -0.000000303 9 7 -0.000000394 -0.000001311 -0.000000618 10 6 0.000000056 -0.000000144 0.000000726 11 6 0.000000196 0.000000073 0.000000692 12 6 0.000000133 0.000000086 0.000000305 13 6 0.000000050 0.000000273 0.000000088 14 6 0.000000017 0.000000206 -0.000000100 15 6 0.000000011 0.000000451 -0.000000299 16 6 -0.000000039 0.000000017 -0.000000151 17 6 -0.000000183 -0.000000326 -0.000000333 18 6 -0.000000154 -0.000000361 -0.000000283 19 6 -0.000000566 -0.000000999 -0.000000766 20 6 -0.000000201 -0.000000553 -0.000000421 21 6 -0.000000240 -0.000000828 -0.000000319 22 6 -0.000000183 -0.000001054 -0.000000513 23 6 -0.000000240 -0.000000991 -0.000000442 24 6 -0.000000260 -0.000000718 -0.000000314 25 6 -0.000000163 -0.000000519 -0.000000426 26 6 0.000000165 0.000000472 0.000000186 27 6 0.000000149 0.000000581 0.000000185 28 6 0.000000196 0.000000826 0.000000240 29 6 0.000000300 0.000000943 0.000000350 30 6 0.000000252 0.000000874 0.000000398 31 6 0.000000183 0.000000652 0.000000281 32 1 0.000000108 -0.000000260 0.000000714 33 1 0.000000228 0.000000343 0.000000721 34 1 -0.000000026 -0.000000018 -0.000000023 35 1 0.000000082 0.000000341 -0.000000002 36 1 -0.000000207 -0.000000488 -0.000000367 37 1 -0.000000273 -0.000000851 -0.000000358 38 1 -0.000000375 -0.000001168 -0.000000521 39 1 -0.000000287 -0.000000639 -0.000000537 40 1 -0.000000156 -0.000000326 -0.000000416 41 1 0.000000114 0.000000467 0.000000093 42 1 0.000000327 0.000001136 0.000000409 43 1 0.000000311 0.000000982 0.000000443 44 1 0.000000125 0.000000171 0.000000431 45 1 0.000000051 -0.000000094 0.000000242 46 1 -0.000000015 0.000000358 -0.000000388 47 1 -0.000000015 0.000000425 -0.000000455 48 1 0.000000063 0.000000610 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001311 RMS 0.000000444 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 0.000000036 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= -2.64D-11 DEPred=-6.67D-12 R= 3.96D+00 Trust test= 3.96D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00201 0.00246 0.00310 0.00382 0.00501 Eigenvalues --- 0.00810 0.00945 0.01332 0.01474 0.01630 Eigenvalues --- 0.01794 0.01897 0.02039 0.02067 0.02071 Eigenvalues --- 0.02129 0.02141 0.02158 0.02174 0.02185 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02254 0.02257 0.02267 0.02292 0.02406 Eigenvalues --- 0.02448 0.02489 0.03095 0.04530 0.04684 Eigenvalues --- 0.04862 0.05183 0.05479 0.05557 0.05570 Eigenvalues --- 0.05644 0.05975 0.06226 0.06639 0.07137 Eigenvalues --- 0.07376 0.08434 0.08772 0.09773 0.12570 Eigenvalues --- 0.15093 0.15385 0.15822 0.15932 0.15940 Eigenvalues --- 0.15994 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16025 0.16116 0.16157 0.16912 0.18694 Eigenvalues --- 0.19257 0.19476 0.20747 0.21635 0.22034 Eigenvalues --- 0.22202 0.22534 0.22966 0.23374 0.23694 Eigenvalues --- 0.24072 0.24478 0.24700 0.24813 0.24981 Eigenvalues --- 0.25060 0.25165 0.25736 0.25838 0.26959 Eigenvalues --- 0.27355 0.28684 0.29349 0.29676 0.31002 Eigenvalues --- 0.32505 0.33670 0.34368 0.34448 0.34533 Eigenvalues --- 0.34639 0.34693 0.34764 0.34828 0.35336 Eigenvalues --- 0.35414 0.35451 0.35459 0.35496 0.35508 Eigenvalues --- 0.35715 0.35961 0.35976 0.36491 0.36753 Eigenvalues --- 0.39159 0.40447 0.40849 0.41776 0.42327 Eigenvalues --- 0.43123 0.44027 0.45339 0.45610 0.46539 Eigenvalues --- 0.46713 0.46841 0.47018 0.47516 0.47641 Eigenvalues --- 0.47980 0.48233 0.49532 0.51129 0.52172 Eigenvalues --- 0.52693 0.54112 0.54133 0.56268 0.59214 Eigenvalues --- 0.62971 0.67461 1.25947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.59640917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00838707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 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2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 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0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.226818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977254 6.694374 2 9 0 -2.005374 10.811612 2.790466 3 9 0 2.380422 9.362854 -0.051223 4 8 0 1.084752 8.431533 4.468649 5 7 0 1.112913 11.206999 5.095351 6 7 0 2.111523 10.935104 5.962655 7 7 0 2.702807 12.624615 4.577909 8 7 0 -0.487057 7.380682 6.491409 9 7 0 3.763376 4.203124 11.978395 10 6 0 3.037984 11.809900 5.611607 11 6 0 1.483573 12.211745 4.279354 12 6 0 -0.111175 10.438717 5.109423 13 6 0 -0.054420 9.196624 4.176824 14 6 0 -1.350911 8.340593 4.375888 15 6 0 -1.363113 7.114369 3.453564 16 6 0 -1.472200 7.893360 5.806948 17 6 0 -2.182725 7.278568 8.051758 18 6 0 -0.862547 7.032628 7.771374 19 6 0 2.980400 4.686040 11.266889 20 6 0 0.125103 6.437946 8.682747 21 6 0 -0.109200 6.369088 10.064292 22 6 0 0.820798 5.793621 10.914433 23 6 0 2.016787 5.278596 10.393129 24 6 0 2.266435 5.349719 9.015739 25 6 0 1.326857 5.924560 8.174062 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182083 9.293442 1.967004 28 6 0 1.293238 9.720930 0.652483 29 6 0 0.324965 10.502233 0.040647 30 6 0 -0.793887 10.863895 0.784488 31 6 0 -0.902680 10.436145 2.097902 32 1 0 3.987972 11.865131 6.126155 33 1 0 0.841900 12.607212 3.504367 34 1 0 0.914041 7.995906 5.326339 35 1 0 -2.211647 8.972420 4.139680 36 1 0 -2.732901 7.070636 8.958193 37 1 0 -1.018934 6.784503 10.485365 38 1 0 0.632204 5.747625 11.981599 39 1 0 3.191839 4.952253 8.612755 40 1 0 1.515733 5.973379 7.107565 41 1 0 1.958469 8.684672 2.413067 42 1 0 0.446198 10.817706 -0.989491 43 1 0 -1.583709 11.472971 0.358732 44 1 0 -0.939512 11.090531 4.826716 45 1 0 -0.259670 10.114538 6.140910 46 1 0 -0.479557 6.497712 3.633359 47 1 0 -2.255042 6.509373 3.635963 48 1 0 -1.366252 7.421434 2.404888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717248 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441769 3.897761 5.612013 2.845481 0.000000 6 N 5.920270 5.198738 6.221817 3.090984 1.350321 7 N 7.628562 5.352467 5.672027 4.495773 2.192064 8 N 2.556261 5.270062 7.413331 2.768832 4.376023 9 N 9.350310 12.703096 13.162336 9.025007 10.171308 10 C 7.203508 5.864374 6.203875 4.066304 2.082285 11 C 6.599088 4.043503 5.260648 3.805902 1.346386 12 C 4.088023 3.017383 5.830764 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007960 5.879386 2.439124 3.847640 15 C 3.716400 3.810748 5.599400 2.959284 5.057251 16 C 1.738193 4.230796 7.163817 2.935758 4.262556 17 C 1.715142 6.339957 9.530209 4.984417 5.918965 18 C 2.543650 6.355803 8.782929 4.081287 5.337501 19 C 8.190297 11.585781 12.261004 7.989886 9.170512 20 C 3.983503 7.641129 9.482815 4.759615 6.048887 21 C 4.700519 8.731554 10.839027 6.081975 7.041968 22 C 6.074956 9.958229 11.636902 6.969677 7.953094 23 C 6.765800 10.227049 11.220423 6.775630 8.001837 24 C 6.297191 9.318511 9.916050 5.618717 7.141974 25 C 4.981783 7.998134 8.977036 4.480359 6.117875 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840136 3.617692 2.351920 4.946946 5.164067 30 C 6.926089 2.344010 3.609401 4.797782 4.726219 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985884 6.939519 6.856063 4.792244 3.124365 33 H 6.789757 3.441047 5.053230 4.292448 2.136650 34 H 4.112712 4.783496 5.739076 0.977009 3.225527 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250177 10.609898 6.048349 6.842611 37 H 4.424841 8.740832 11.367639 6.583242 7.290781 38 H 6.772131 10.820245 12.685226 7.990781 8.800923 39 H 7.122531 9.759209 9.755835 5.806790 7.471004 40 H 4.925251 7.378621 7.967715 3.632100 5.621570 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133626 43 H 7.366601 2.555099 4.509434 5.767361 5.456929 44 H 4.157034 2.315205 6.148261 3.360971 2.073204 45 H 3.491423 3.841728 6.773303 2.726983 2.042216 46 H 4.211110 4.652776 5.473999 2.623821 5.181773 47 H 3.465802 4.391635 6.574590 3.942371 5.961596 48 H 4.611161 3.471377 4.882537 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429272 0.000000 9 N 9.178088 11.261150 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946116 0.000000 11 C 2.204004 1.321411 5.667075 11.340668 2.086282 12 C 2.432035 3.602659 3.376796 10.053733 3.471244 13 C 3.301941 4.417499 2.973570 10.018738 4.295437 14 C 4.608445 5.901380 2.478528 10.053491 5.729353 15 C 5.741659 6.939644 3.172838 10.364795 6.787843 16 C 4.703140 6.428530 1.304543 8.894709 5.976555 17 C 6.014581 8.032202 2.306601 7.760989 7.330970 18 C 5.229329 7.360726 1.378566 6.863256 6.534605 19 C 8.242612 10.384627 6.487646 1.162970 9.095873 20 C 5.618647 7.859333 2.462813 5.393771 6.839200 21 C 6.527139 8.782903 3.732504 4.832394 7.702831 22 C 7.254029 9.505576 4.877744 3.510052 8.320547 23 C 7.185691 9.394221 5.090325 2.592351 8.158659 24 C 6.367248 8.532811 4.251913 3.511815 7.342843 25 C 5.532773 7.727631 2.870869 4.834555 6.643144 26 C 4.040232 4.387075 4.430798 11.355585 4.673329 27 C 4.418613 4.497348 5.187959 11.523990 4.802089 28 C 5.508333 5.082051 6.537528 12.838381 5.656929 29 C 6.200753 5.544852 7.212197 13.928793 6.332934 30 C 5.938004 5.451334 6.692971 13.799930 6.235322 31 C 4.926530 4.892788 5.367635 12.579617 5.455470 32 H 2.100652 2.150704 6.345831 9.643936 1.081798 33 H 3.232811 2.148434 6.164832 12.287101 3.146260 34 H 3.236935 5.018444 1.923269 8.170297 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146259 36 H 6.883009 8.920790 3.350368 7.716597 8.183116 37 H 6.890730 9.102544 4.073083 5.635880 8.091151 38 H 8.082451 10.314796 5.836249 3.491381 9.116784 39 H 6.632090 8.682411 4.891998 3.495051 7.487181 40 H 5.126842 7.214378 2.524147 5.648954 6.214509 41 H 4.205645 4.556724 4.930909 10.716224 4.600333 42 H 7.149785 6.273209 8.285407 14.930587 7.160747 43 H 6.734092 6.123884 7.453805 14.712531 7.004732 44 H 3.259345 3.960026 4.091320 10.986357 4.117526 45 H 2.515484 4.185657 2.765596 9.230706 3.745522 46 H 5.641788 6.968397 2.991345 9.638840 6.671275 47 H 6.638334 7.928664 3.469658 10.542121 7.746927 48 H 6.090855 6.953586 4.180228 11.327958 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798899 2.545023 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211727 4.789071 4.819101 3.915589 4.673555 18 C 6.672461 4.387709 4.272790 3.671321 4.347497 19 C 10.377975 8.975830 8.934457 8.921990 9.263419 20 C 7.387290 5.369417 5.286385 4.934340 5.478748 21 C 8.374907 6.411912 6.531480 6.147082 6.769746 22 C 9.255045 7.492906 7.598803 7.345472 7.885329 23 C 9.259110 7.685872 7.634349 7.544826 7.934188 24 C 8.374582 6.841801 6.603040 6.599904 6.872073 25 C 7.397432 5.642478 5.347170 5.237726 5.561895 26 C 3.316192 2.517892 1.524981 2.537841 2.998738 27 C 3.735553 3.585940 2.534092 3.623079 3.665548 28 C 4.403928 4.727780 3.809470 4.770807 4.657941 29 C 4.715022 5.087901 4.353908 5.125969 5.096590 30 C 4.383790 4.399083 3.851565 4.424419 4.637556 31 C 3.688589 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221279 6.632456 7.638493 33 H 1.081084 2.861280 3.589944 4.875654 5.919120 34 H 4.381078 2.658091 1.923804 2.480357 3.077307 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130264 5.747212 5.878399 4.951788 5.672669 37 H 8.615804 6.563388 6.822485 6.313266 7.047942 38 H 10.091296 8.353787 8.560464 8.276658 8.864347 39 H 8.625355 7.299625 6.944808 7.075907 7.213846 40 H 6.849600 5.155449 4.630759 4.613395 4.789711 41 H 4.018557 3.824976 2.724823 3.863037 3.818559 42 H 5.547993 6.136045 5.437770 6.176810 6.060449 43 H 5.032423 5.080069 4.700885 5.099366 5.350146 44 H 2.725448 1.091295 2.189207 2.816851 4.227865 45 H 3.301903 1.091380 2.177688 2.730017 4.176174 46 H 6.076296 4.224452 2.785718 2.169521 1.092367 47 H 6.848959 4.712429 3.515193 2.172167 1.093082 48 H 5.880664 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722939 3.029349 2.503056 3.718134 1.402963 22 C 5.979394 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544712 4.944163 3.764459 2.453139 2.424959 25 C 4.161023 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299709 6.767794 27 C 4.873460 7.239191 6.556105 10.533278 7.373755 28 C 6.128308 8.532100 7.909045 11.868540 8.753722 29 C 6.579228 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221719 7.968683 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498362 7.771879 32 H 6.759462 7.926034 7.041830 8.887165 7.135282 33 H 5.733876 7.630306 7.224159 11.294905 8.086362 34 H 2.436318 4.187176 3.172123 7.107404 3.783535 35 H 2.119182 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829348 2.742435 2.729793 4.583557 2.162950 38 H 6.867242 5.070627 4.648817 2.674285 3.408243 39 H 6.186753 5.883230 4.633996 2.675818 3.408380 40 H 3.782284 4.034057 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782625 8.670871 13.633834 9.877284 44 H 3.386224 5.145633 5.014331 9.892373 6.135871 45 H 2.552527 3.923291 3.538368 8.138937 4.486235 46 H 2.767248 4.799247 4.189986 8.574627 5.085813 47 H 2.690991 4.482871 4.394822 9.432148 5.580341 48 H 3.436270 5.707380 5.404079 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040305 9.082607 9.038868 7.930651 6.719307 27 C 8.705477 9.614352 9.370982 8.149443 7.063844 28 C 10.088796 10.997935 10.730239 9.486761 8.425420 29 C 10.851029 11.859853 11.718469 10.529481 9.386762 30 C 10.333772 11.442494 11.463919 10.369436 9.137854 31 C 8.979640 10.112103 10.194821 9.152676 7.889547 32 H 7.905835 8.355946 8.091667 7.332393 6.823917 33 H 9.102274 10.066506 10.126401 9.223650 8.166949 34 H 5.112901 6.007125 5.854245 4.737399 3.545478 35 H 6.804311 8.074513 8.404142 7.546730 6.171442 36 H 2.932479 4.252813 5.275413 5.287554 4.290686 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257023 9.051282 8.676759 7.403515 6.419207 42 H 11.928318 12.926143 12.755882 11.546288 10.425408 43 H 11.064434 12.225364 12.329760 11.281028 10.016768 44 H 7.100257 8.259313 8.573403 7.796341 6.559604 45 H 5.426229 6.528726 6.830077 6.111411 4.920029 46 H 6.442872 7.429718 7.308383 6.150477 4.920326 47 H 6.778475 7.934054 8.088425 7.122537 5.810881 48 H 7.832885 8.935621 8.935810 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645138 5.637830 6.466859 7.232462 7.238926 33 H 3.156604 3.668825 4.082594 4.086014 3.621145 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104271 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342495 9.148865 10.519235 11.167798 10.526115 38 H 10.060731 10.638012 12.023851 12.856400 12.392951 39 H 8.154345 8.188470 9.471583 10.606708 10.588450 40 H 5.900448 6.128581 7.467377 8.477605 8.320625 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654298 4.734718 5.439764 5.222876 47 H 4.008386 4.727610 5.639640 5.960341 5.406269 48 H 2.666759 3.192205 3.928294 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495175 0.000000 33 H 3.120133 4.161997 0.000000 34 H 4.435994 5.005962 4.958722 0.000000 35 H 2.832798 7.123843 4.789518 3.483054 0.000000 36 H 7.857478 8.727987 8.554361 5.229405 5.206395 37 H 9.148636 8.359701 9.279061 5.640872 6.817423 38 H 11.046518 9.108858 10.906941 7.030412 8.943292 39 H 9.448886 7.389512 9.498222 5.025208 8.085035 40 H 7.131741 6.464354 7.579236 2.761416 5.629916 41 H 3.369445 5.293508 4.221846 3.170550 4.522595 42 H 3.390731 8.017086 4.853212 6.933335 6.064455 43 H 2.136241 8.028735 4.130993 6.557885 4.576313 44 H 2.806421 5.154478 2.687444 3.641700 2.564516 45 H 4.106435 4.594263 3.791865 2.555332 3.019863 46 H 4.248284 7.414987 6.252110 2.655726 3.062789 47 H 4.428776 8.594208 6.840468 3.887189 2.514401 48 H 3.065554 7.890627 5.742568 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313398 0.000000 38 H 4.713308 2.457659 0.000000 39 H 6.301540 4.959275 4.305050 0.000000 40 H 4.762320 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811219 10.096635 7.340864 5.439250 42 H 11.095207 12.250945 13.928011 11.582106 9.495985 43 H 9.728923 11.173603 13.144615 11.552251 9.241148 44 H 6.036962 7.111153 9.066934 8.311474 6.116841 45 H 4.829006 5.526292 7.347041 6.683719 4.608218 46 H 5.810306 6.879183 8.455279 6.376673 4.040571 47 H 5.373034 6.965483 8.863751 7.540662 5.153451 48 H 6.703477 8.112979 9.925163 8.087685 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085393 1.772528 0.000000 46 H 3.495123 6.394538 6.057685 4.767562 4.406540 47 H 4.897048 6.874100 5.985670 4.912791 4.822187 48 H 3.556629 5.132392 4.544117 4.416971 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586146271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000027 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2612 2521. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000066 -0.000000054 -0.000000117 2 9 0.000000182 0.000000560 0.000000330 3 9 0.000000221 0.000000905 0.000000213 4 8 0.000000099 0.000000132 -0.000000228 5 7 0.000000057 -0.000000047 0.000000328 6 7 0.000000120 -0.000000003 0.000000786 7 7 0.000000009 0.000000144 0.000000953 8 7 -0.000000101 -0.000000060 -0.000000295 9 7 -0.000000470 -0.000001235 -0.000000687 10 6 0.000000278 -0.000000352 0.000000402 11 6 0.000000269 0.000000235 0.000000757 12 6 0.000000159 -0.000000001 0.000000264 13 6 0.000000116 0.000000352 0.000000142 14 6 0.000000078 0.000000145 -0.000000108 15 6 -0.000000009 0.000000419 -0.000000277 16 6 -0.000000041 -0.000000086 -0.000000204 17 6 -0.000000178 -0.000000351 -0.000000418 18 6 -0.000000169 -0.000000399 -0.000000118 19 6 -0.000000176 -0.000001303 -0.000000421 20 6 -0.000000186 -0.000000538 -0.000000370 21 6 -0.000000297 -0.000000753 -0.000000502 22 6 -0.000000347 -0.000000943 -0.000000476 23 6 -0.000000385 -0.000000888 -0.000000483 24 6 -0.000000328 -0.000000667 -0.000000667 25 6 -0.000000215 -0.000000540 -0.000000413 26 6 0.000000189 0.000000506 0.000000192 27 6 0.000000204 0.000000556 0.000000140 28 6 0.000000173 0.000000813 0.000000243 29 6 0.000000332 0.000000970 0.000000348 30 6 0.000000281 0.000000861 0.000000378 31 6 0.000000116 0.000000675 0.000000223 32 1 0.000000098 -0.000000266 0.000000721 33 1 0.000000233 0.000000320 0.000000745 34 1 -0.000000069 -0.000000078 0.000000159 35 1 0.000000070 0.000000393 -0.000000021 36 1 -0.000000156 -0.000000523 -0.000000356 37 1 -0.000000242 -0.000000809 -0.000000348 38 1 -0.000000341 -0.000001157 -0.000000440 39 1 -0.000000236 -0.000000706 -0.000000520 40 1 -0.000000170 -0.000000361 -0.000000413 41 1 0.000000102 0.000000482 0.000000101 42 1 0.000000333 0.000001123 0.000000422 43 1 0.000000296 0.000000978 0.000000458 44 1 0.000000118 0.000000171 0.000000365 45 1 0.000000001 -0.000000050 0.000000317 46 1 -0.000000008 0.000000378 -0.000000390 47 1 -0.000000015 0.000000427 -0.000000452 48 1 0.000000069 0.000000625 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001303 RMS 0.000000449 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 0.000000046 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= 2.86D-11 DEPred=-1.23D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00223 0.00252 0.00294 0.00384 0.00439 Eigenvalues --- 0.00810 0.00949 0.01336 0.01464 0.01630 Eigenvalues --- 0.01794 0.01898 0.02040 0.02067 0.02070 Eigenvalues --- 0.02129 0.02142 0.02155 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02254 0.02258 0.02266 0.02293 0.02404 Eigenvalues --- 0.02453 0.02489 0.03097 0.04524 0.04687 Eigenvalues --- 0.04831 0.05181 0.05477 0.05556 0.05586 Eigenvalues --- 0.05729 0.05998 0.06203 0.06650 0.07245 Eigenvalues --- 0.07393 0.08429 0.08756 0.09780 0.12541 Eigenvalues --- 0.15084 0.15358 0.15831 0.15918 0.15938 Eigenvalues --- 0.15993 0.16001 0.16004 0.16015 0.16019 Eigenvalues --- 0.16027 0.16121 0.16151 0.16887 0.18719 Eigenvalues --- 0.19253 0.19348 0.20733 0.21615 0.22038 Eigenvalues --- 0.22283 0.22540 0.22968 0.23363 0.23697 Eigenvalues --- 0.24066 0.24460 0.24675 0.24811 0.24980 Eigenvalues --- 0.25056 0.25166 0.25739 0.25835 0.26938 Eigenvalues --- 0.27324 0.28657 0.29354 0.29667 0.31007 Eigenvalues --- 0.32512 0.33643 0.34346 0.34448 0.34531 Eigenvalues --- 0.34622 0.34695 0.34756 0.34812 0.35337 Eigenvalues --- 0.35414 0.35449 0.35457 0.35494 0.35508 Eigenvalues --- 0.35716 0.35961 0.35976 0.36468 0.36727 Eigenvalues --- 0.39167 0.40433 0.40932 0.41810 0.42319 Eigenvalues --- 0.43099 0.44045 0.45303 0.45479 0.46505 Eigenvalues --- 0.46730 0.46848 0.46983 0.47507 0.47619 Eigenvalues --- 0.47981 0.48251 0.49430 0.51122 0.52106 Eigenvalues --- 0.52716 0.54103 0.54162 0.56289 0.59191 Eigenvalues --- 0.62935 0.67353 1.25962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.82199804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22505387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15930 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 0.00000 0.00000 -0.00000 -0.00000 0.03941 D14 -1.56875 0.00000 0.00000 0.00002 0.00002 -1.56874 D15 2.56796 0.00000 0.00000 0.00002 0.00002 2.56798 D16 0.52848 0.00000 0.00000 0.00002 0.00002 0.52850 D17 1.53700 0.00000 0.00000 0.00002 0.00002 1.53702 D18 -0.60947 0.00000 0.00000 0.00002 0.00002 -0.60945 D19 -2.64895 0.00000 0.00000 0.00002 0.00002 -2.64893 D20 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91560 0.00000 0.00000 0.00001 0.00001 0.91560 D31 3.03150 0.00000 0.00000 0.00001 0.00001 3.03151 D32 -1.13779 0.00000 0.00000 0.00001 0.00001 -1.13779 D33 3.04616 0.00000 0.00000 0.00000 0.00000 3.04617 D34 -1.12112 0.00000 0.00000 0.00000 0.00000 -1.12112 D35 0.99277 0.00000 0.00000 0.00000 0.00000 0.99278 D36 -1.14974 0.00000 0.00000 0.00000 0.00000 -1.14974 D37 0.96616 -0.00000 0.00000 0.00000 0.00000 0.96617 D38 3.08006 -0.00000 0.00000 0.00000 0.00000 3.08006 D39 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05278 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 -0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00000 0.00000 -1.03440 D44 1.02945 -0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D50 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11171 -0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 -0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 0.00000 0.00000 -1.13356 D58 0.96193 0.00000 0.00000 0.00000 0.00000 0.96193 D59 3.05305 0.00000 0.00000 0.00000 0.00000 3.05305 D60 3.08506 -0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 -0.00000 -0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 -0.00000 0.00000 -0.00001 -0.00001 2.36089 D64 -0.80861 -0.00000 0.00000 -0.00000 -0.00000 -0.80861 D65 -1.77172 -0.00000 0.00000 -0.00001 -0.00001 -1.77172 D66 1.34197 0.00000 0.00000 -0.00000 -0.00000 1.34196 D67 0.30060 -0.00000 0.00000 -0.00001 -0.00001 0.30059 D68 -2.86891 0.00000 0.00000 -0.00000 -0.00000 -2.86891 D69 -0.01284 0.00000 0.00000 -0.00000 -0.00000 -0.01284 D70 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D71 3.10298 -0.00000 0.00000 -0.00000 -0.00000 3.10298 D72 -0.02294 -0.00000 0.00000 -0.00000 -0.00000 -0.02294 D73 2.86894 -0.00000 0.00000 -0.00003 -0.00003 2.86891 D74 -0.27437 -0.00000 0.00000 -0.00003 -0.00003 -0.27441 D75 -0.28913 -0.00000 0.00000 -0.00004 -0.00004 -0.28916 D76 2.85075 -0.00000 0.00000 -0.00004 -0.00004 2.85071 D77 3.12914 0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 -0.00000 0.00000 -0.00000 -0.00000 -0.03177 D79 -0.01076 0.00000 0.00000 -0.00000 -0.00000 -0.01076 D80 3.11153 -0.00000 0.00000 -0.00000 -0.00000 3.11152 D81 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D84 3.14115 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-0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000025 0.000004 NO Predicted change in Energy=-1.423273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977251 6.694371 2 9 0 -2.005373 10.811605 2.790466 3 9 0 2.380433 9.362868 -0.051219 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111530 10.935101 5.962639 7 7 0 2.702780 12.624642 4.577917 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763370 4.203117 11.978397 10 6 0 3.037979 11.809910 5.611595 11 6 0 1.483547 12.211766 4.279369 12 6 0 -0.111176 10.438710 5.109425 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340586 4.375885 15 6 0 -1.363105 7.114364 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278567 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109181 6.369128 10.064295 22 6 0 0.820815 5.793659 10.914438 23 6 0 2.016783 5.278592 10.393129 24 6 0 2.266413 5.349673 9.015733 25 6 0 1.326837 5.924517 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865141 6.126131 33 1 0 0.841861 12.607240 3.504398 34 1 0 0.914044 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732899 7.070634 8.958192 37 1 0 -1.018899 6.784578 10.485370 38 1 0 0.632235 5.747696 11.981608 39 1 0 3.191801 4.952175 8.612747 40 1 0 1.515699 5.973304 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358735 44 1 0 -0.939516 11.090520 4.826720 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479548 6.497707 3.633356 47 1 0 -2.255033 6.509366 3.635956 48 1 0 -1.366242 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441764 3.897757 5.612008 2.845487 0.000000 6 N 5.920275 5.198733 6.221793 3.090978 1.350321 7 N 7.628556 5.352457 5.672035 4.495792 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376027 9 N 9.350309 12.703094 13.162340 9.025008 10.171315 10 C 7.203511 5.864366 6.203857 4.066309 2.082285 11 C 6.599078 4.043495 5.260667 3.805924 1.346386 12 C 4.088017 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984417 5.918961 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190296 11.585779 12.261008 7.989886 9.170519 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731537 10.839017 6.081961 7.041940 22 C 6.074956 9.958215 11.636893 6.969665 7.953072 23 C 6.765799 10.227046 11.220426 6.775630 8.001842 24 C 6.297188 9.318520 9.916065 5.618731 7.142006 25 C 4.981780 7.998143 8.977052 4.480375 6.117910 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985891 6.939510 6.856035 4.792245 3.124366 33 H 6.789740 3.441038 5.053273 4.292475 2.136650 34 H 4.112713 4.783496 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048348 6.842607 37 H 4.424842 8.740803 11.367618 6.583218 7.290728 38 H 6.772132 10.820224 12.685211 7.990763 8.800885 39 H 7.122528 9.759226 9.755861 5.806815 7.471059 40 H 4.925247 7.378642 7.967744 3.632136 5.621635 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366596 2.555098 4.509434 5.767361 5.456923 44 H 4.157022 2.315205 6.148262 3.360971 2.073203 45 H 3.491418 3.841731 6.773302 2.726983 2.042217 46 H 4.211115 4.652776 5.474004 2.623819 5.181775 47 H 3.465808 4.391634 6.574593 3.942370 5.961596 48 H 4.611165 3.471377 4.882539 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178100 11.261174 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946139 0.000000 11 C 2.204004 1.321411 5.667082 11.340682 2.086282 12 C 2.432036 3.602659 3.376793 10.053731 3.471245 13 C 3.301936 4.417505 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014588 8.032200 2.306602 7.760988 7.330976 18 C 5.229337 7.360731 1.378566 6.863255 6.534615 19 C 8.242624 10.384649 6.487646 1.162970 9.095895 20 C 5.618655 7.859343 2.462813 5.393770 6.839213 21 C 6.527117 8.782878 3.732500 4.832395 7.702810 22 C 7.254012 9.505558 4.877741 3.510052 8.320532 23 C 7.185702 9.394240 5.090325 2.592351 8.158679 24 C 6.367289 8.532866 4.251916 3.511815 7.342897 25 C 5.532817 7.727685 2.870873 4.834555 6.643198 26 C 4.040218 4.387077 4.430798 11.355585 4.673320 27 C 4.418593 4.497356 5.187960 11.523992 4.802076 28 C 5.508311 5.082055 6.537529 12.838384 5.656911 29 C 6.200734 5.544848 7.212198 13.928794 6.332916 30 C 5.937989 5.451327 6.692970 13.799930 6.235306 31 C 4.926518 4.892782 5.367633 12.579616 5.455459 32 H 2.100652 2.150704 6.345844 9.643966 1.081798 33 H 3.232811 2.148434 6.164837 12.287114 3.146260 34 H 3.236935 5.018462 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883017 8.920786 3.350368 7.716593 8.183122 37 H 6.890684 9.102486 4.073075 5.635882 8.091101 38 H 8.082417 10.314756 5.836245 3.491381 9.116749 39 H 6.632153 8.682497 4.892003 3.495051 7.487263 40 H 5.126916 7.214466 2.524155 5.648955 6.214596 41 H 4.205623 4.556738 4.930912 10.716227 4.600322 42 H 7.149764 6.273205 8.285407 14.930589 7.160727 43 H 6.734079 6.123873 7.453804 14.712531 7.004716 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185657 2.765594 9.230701 3.745526 46 H 5.641782 6.968410 2.991344 9.638838 6.671276 47 H 6.638333 7.928671 3.469657 10.542119 7.746929 48 H 6.090847 6.953592 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481358 17 C 7.211719 4.789063 4.819098 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377989 8.975827 8.934456 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374878 6.411883 6.531464 6.147077 6.769750 22 C 9.255023 7.492882 7.598790 7.345468 7.885332 23 C 9.259120 7.685868 7.634347 7.544825 7.934187 24 C 8.374625 6.841818 6.603051 6.599906 6.872067 25 C 7.397475 5.642498 5.347184 5.237730 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125969 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688590 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589959 4.875659 5.919134 34 H 4.381095 2.658090 1.923804 2.480358 3.077306 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130254 5.747205 5.878396 4.951789 5.672673 37 H 8.615745 6.563340 6.822457 6.313257 7.047949 38 H 10.091254 8.353752 8.560444 8.276652 8.864354 39 H 8.625425 7.299657 6.944829 7.075912 7.213836 40 H 6.849677 5.155491 4.630789 4.613402 4.789698 41 H 4.018579 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032419 5.080069 4.700885 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076310 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616176 11.498362 7.771876 32 H 6.759471 7.926045 7.041844 8.887193 7.135300 33 H 5.733875 7.630291 7.224155 11.294917 8.086362 34 H 2.436319 4.187176 3.172123 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058872 9.632880 13.936943 10.622503 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386217 5.145620 5.014320 9.892368 6.135862 45 H 2.552527 3.923283 3.538360 8.138932 4.486228 46 H 2.767248 4.799251 4.189988 8.574626 5.085814 47 H 2.690992 4.482877 4.394825 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930663 6.719320 27 C 8.705464 9.614342 9.370983 8.149457 7.063859 28 C 10.088785 10.997925 10.730240 9.486775 8.425434 29 C 10.851016 11.859841 11.718470 10.529494 9.386776 30 C 10.333757 11.442482 11.463918 10.369447 9.137866 31 C 8.979624 10.112090 10.194820 9.152687 7.889558 32 H 7.905819 8.355936 8.091693 7.332455 6.823977 33 H 9.102241 10.066481 10.126409 9.223690 8.166989 34 H 5.112888 6.007114 5.854244 4.737411 3.545494 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287545 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676761 7.403530 6.419223 42 H 11.928305 12.926132 12.755882 11.546300 10.425421 43 H 11.064418 12.225350 12.329758 11.281038 10.016779 44 H 7.100225 8.259286 8.573396 7.796354 6.559619 45 H 5.426197 6.528698 6.830070 6.111426 4.920048 46 H 6.442878 7.429723 7.308382 6.150469 4.920317 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466834 7.232437 7.238906 33 H 3.156628 3.668863 4.082632 4.086042 3.621159 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217266 37 H 8.342469 9.148841 10.519212 11.167773 10.526088 38 H 10.060712 10.637995 12.023834 12.856382 12.392932 39 H 8.154367 8.188494 9.471608 10.606732 10.588471 40 H 5.900476 6.128611 7.467406 8.477630 8.320649 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051195 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654302 4.734722 5.439767 5.222878 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005969 4.958743 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.727999 8.554343 5.229404 5.206397 37 H 9.148608 8.359656 9.278998 5.640850 6.817412 38 H 11.046497 9.108826 10.906897 7.030395 8.943286 39 H 9.448907 7.389604 9.498288 5.025229 8.085042 40 H 7.131765 6.464447 7.579308 2.761452 5.629924 41 H 3.369445 5.293489 4.221886 3.170551 4.522595 42 H 3.390731 8.017059 4.853240 6.933336 6.064454 43 H 2.136240 8.028715 4.130997 6.557886 4.576310 44 H 2.806422 5.154479 2.687430 3.641699 2.564512 45 H 4.106436 4.594269 3.791858 2.555331 3.019867 46 H 4.248285 7.414986 6.252131 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890620 5.742586 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811197 10.096619 7.340890 5.439283 42 H 11.095206 12.250921 13.927993 11.582130 9.496010 43 H 9.728919 11.173576 13.144594 11.552271 9.241170 44 H 6.036949 7.111101 9.066895 8.311502 6.116877 45 H 4.828999 5.526239 7.347002 6.683749 4.608261 46 H 5.810310 6.879192 8.455287 6.376661 4.040552 47 H 5.373041 6.965504 8.863767 7.540643 5.153424 48 H 6.703481 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057686 4.767559 4.406539 47 H 4.897052 6.874102 5.985670 4.912787 4.822188 48 H 3.556632 5.132394 4.544118 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583907051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000028 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2863 2403. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000109 -0.000000090 -0.000000183 2 9 0.000000216 0.000000581 0.000000290 3 9 0.000000275 0.000000875 0.000000191 4 8 0.000000032 0.000000143 -0.000000013 5 7 0.000000282 0.000000037 0.000000760 6 7 -0.000000070 -0.000000079 0.000000275 7 7 0.000000469 0.000000219 0.000000699 8 7 -0.000000190 -0.000000100 -0.000000296 9 7 -0.000000463 -0.000001270 -0.000000679 10 6 -0.000000011 -0.000000284 0.000000857 11 6 -0.000000058 -0.000000084 0.000000671 12 6 0.000000199 0.000000169 0.000000317 13 6 0.000000041 0.000000291 0.000000048 14 6 -0.000000010 0.000000189 -0.000000102 15 6 0.000000010 0.000000459 -0.000000301 16 6 0.000000121 -0.000000040 -0.000000077 17 6 -0.000000165 -0.000000328 -0.000000315 18 6 -0.000000055 -0.000000359 -0.000000392 19 6 -0.000000243 -0.000001193 -0.000000480 20 6 -0.000000215 -0.000000550 -0.000000421 21 6 -0.000000257 -0.000000818 -0.000000384 22 6 -0.000000365 -0.000000975 -0.000000452 23 6 -0.000000354 -0.000000925 -0.000000539 24 6 -0.000000238 -0.000000696 -0.000000518 25 6 -0.000000231 -0.000000471 -0.000000449 26 6 0.000000179 0.000000469 0.000000158 27 6 0.000000092 0.000000595 0.000000237 28 6 0.000000197 0.000000814 0.000000271 29 6 0.000000305 0.000000951 0.000000324 30 6 0.000000210 0.000000885 0.000000438 31 6 0.000000230 0.000000603 0.000000305 32 1 0.000000149 -0.000000240 0.000000721 33 1 0.000000239 0.000000374 0.000000703 34 1 -0.000000021 -0.000000006 -0.000000039 35 1 0.000000093 0.000000334 0.000000003 36 1 -0.000000232 -0.000000491 -0.000000347 37 1 -0.000000263 -0.000000868 -0.000000346 38 1 -0.000000360 -0.000001187 -0.000000479 39 1 -0.000000243 -0.000000658 -0.000000526 40 1 -0.000000144 -0.000000335 -0.000000381 41 1 0.000000108 0.000000473 0.000000081 42 1 0.000000330 0.000001141 0.000000392 43 1 0.000000308 0.000000988 0.000000433 44 1 0.000000133 0.000000150 0.000000451 45 1 0.000000054 -0.000000078 0.000000195 46 1 -0.000000022 0.000000362 -0.000000391 47 1 -0.000000013 0.000000421 -0.000000461 48 1 0.000000061 0.000000601 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000448 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 0.000000047 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= -2.73D-12 DEPred=-1.42D-11 R= 1.92D-01 Trust test= 1.92D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00190 0.00246 0.00312 0.00382 0.00524 Eigenvalues --- 0.00810 0.00945 0.01330 0.01480 0.01631 Eigenvalues --- 0.01794 0.01898 0.02039 0.02067 0.02072 Eigenvalues --- 0.02129 0.02140 0.02157 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02257 0.02269 0.02292 0.02407 Eigenvalues --- 0.02448 0.02489 0.03095 0.04530 0.04687 Eigenvalues --- 0.04868 0.05183 0.05479 0.05552 0.05559 Eigenvalues --- 0.05635 0.05975 0.06242 0.06635 0.07140 Eigenvalues --- 0.07405 0.08434 0.08781 0.09774 0.12580 Eigenvalues --- 0.15097 0.15390 0.15830 0.15936 0.15946 Eigenvalues --- 0.15993 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16028 0.16119 0.16161 0.16919 0.18674 Eigenvalues --- 0.19262 0.19481 0.20779 0.21633 0.22033 Eigenvalues --- 0.22162 0.22530 0.22969 0.23374 0.23695 Eigenvalues --- 0.24071 0.24483 0.24674 0.24815 0.24979 Eigenvalues --- 0.25058 0.25168 0.25761 0.25841 0.26962 Eigenvalues --- 0.27351 0.28694 0.29354 0.29711 0.31015 Eigenvalues --- 0.32510 0.33647 0.34373 0.34448 0.34532 Eigenvalues --- 0.34636 0.34689 0.34763 0.34826 0.35337 Eigenvalues --- 0.35414 0.35450 0.35458 0.35493 0.35509 Eigenvalues --- 0.35714 0.35963 0.35979 0.36487 0.36745 Eigenvalues --- 0.39147 0.40461 0.41031 0.41834 0.42321 Eigenvalues --- 0.43122 0.43990 0.45342 0.45490 0.46476 Eigenvalues --- 0.46701 0.46834 0.47041 0.47510 0.47637 Eigenvalues --- 0.47972 0.48225 0.49490 0.51118 0.52359 Eigenvalues --- 0.52533 0.54066 0.54153 0.56258 0.59256 Eigenvalues --- 0.63176 0.67455 1.26017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.03301525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90467775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85702 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15930 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.946447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977256 6.694376 2 9 0 -2.005375 10.811613 2.790465 3 9 0 2.380419 9.362850 -0.051226 4 8 0 1.084752 8.431536 4.468649 5 7 0 1.112914 11.206999 5.095351 6 7 0 2.111520 10.935106 5.962660 7 7 0 2.702814 12.624609 4.577909 8 7 0 -0.487056 7.380684 6.491410 9 7 0 3.763377 4.203123 11.978394 10 6 0 3.037984 11.809898 5.611613 11 6 0 1.483580 12.211740 4.279351 12 6 0 -0.111176 10.438720 5.109421 13 6 0 -0.054421 9.196626 4.176824 14 6 0 -1.350911 8.340595 4.375889 15 6 0 -1.363114 7.114370 3.453566 16 6 0 -1.472199 7.893362 5.806949 17 6 0 -2.182725 7.278570 8.051759 18 6 0 -0.862546 7.032629 7.771374 19 6 0 2.980401 4.686039 11.266888 20 6 0 0.125103 6.437947 8.682747 21 6 0 -0.109203 6.369079 10.064291 22 6 0 0.820794 5.793612 10.914432 23 6 0 2.016788 5.278596 10.393129 24 6 0 2.266440 5.349728 9.015739 25 6 0 1.326861 5.924570 8.174063 26 6 0 0.065206 9.648515 2.725255 27 6 0 1.182081 9.293441 1.967003 28 6 0 1.293235 9.720927 0.652481 29 6 0 0.324962 10.502231 0.040645 30 6 0 -0.793889 10.863894 0.784487 31 6 0 -0.902681 10.436145 2.097901 32 1 0 3.987970 11.865130 6.126165 33 1 0 0.841912 12.607204 3.504358 34 1 0 0.914040 7.995908 5.326338 35 1 0 -2.211648 8.972421 4.139681 36 1 0 -2.732900 7.070639 8.958194 37 1 0 -1.018941 6.784486 10.485363 38 1 0 0.632196 5.747608 11.981597 39 1 0 3.191847 4.952270 8.612756 40 1 0 1.515741 5.973396 7.107567 41 1 0 1.958468 8.684671 2.413065 42 1 0 0.446195 10.817702 -0.989493 43 1 0 -1.583711 11.472970 0.358730 44 1 0 -0.939511 11.090535 4.826713 45 1 0 -0.259671 10.114541 6.140909 46 1 0 -0.479558 6.497712 3.633361 47 1 0 -2.255043 6.509375 3.635965 48 1 0 -1.366253 7.421434 2.404889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717247 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441768 3.897762 5.612015 2.845478 0.000000 6 N 5.920265 5.198740 6.221826 3.090985 1.350320 7 N 7.628562 5.352471 5.672028 4.495767 2.192064 8 N 2.556261 5.270063 7.413331 2.768832 4.376023 9 N 9.350311 12.703097 13.162337 9.025009 10.171309 10 C 7.203505 5.864377 6.203884 4.066303 2.082285 11 C 6.599090 4.043506 5.260645 3.805895 1.346386 12 C 4.088023 3.017382 5.830764 2.422729 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007960 5.879385 2.439124 3.847640 15 C 3.716400 3.810749 5.599398 2.959284 5.057250 16 C 1.738193 4.230797 7.163816 2.935758 4.262555 17 C 1.715143 6.339958 9.530208 4.984417 5.918964 18 C 2.543650 6.355803 8.782928 4.081287 5.337500 19 C 8.190298 11.585783 12.261005 7.989887 9.170513 20 C 3.983503 7.641130 9.482815 4.759616 6.048887 21 C 4.700518 8.731559 10.839029 6.081979 7.041974 22 C 6.074956 9.958233 11.636904 6.969680 7.953100 23 C 6.765801 10.227050 11.220423 6.775631 8.001837 24 C 6.297191 9.318510 9.916047 5.618715 7.141967 25 C 4.981783 7.998132 8.977033 4.480356 6.117867 26 C 5.265521 2.375785 3.626384 2.357951 3.023891 27 C 6.424480 3.625302 2.348207 2.647751 3.667841 28 C 7.594246 4.079387 1.343648 4.033501 4.688285 29 C 7.840135 3.617692 2.351921 4.946946 5.164070 30 C 6.926089 2.344010 3.609401 4.797781 4.726221 31 C 5.605757 1.355196 4.068102 3.686298 3.693446 32 H 7.985879 6.939522 6.856076 4.792244 3.124366 33 H 6.789761 3.441051 5.053218 4.292439 2.136650 34 H 4.112711 4.783496 5.739076 0.977008 3.225525 35 H 2.843149 2.290319 6.229222 3.356639 4.118174 36 H 2.449578 7.250177 10.609897 6.048349 6.842610 37 H 4.424840 8.740839 11.367643 6.583248 7.290793 38 H 6.772130 10.820251 12.685231 7.990786 8.800933 39 H 7.122531 9.759205 9.755830 5.806786 7.470993 40 H 4.925252 7.378616 7.967709 3.632092 5.621556 41 H 6.562390 4.514240 2.590502 2.247861 3.777798 42 H 8.873687 4.505365 2.595797 5.991065 6.133629 43 H 7.366600 2.555099 4.509434 5.767360 5.456932 44 H 4.157037 2.315204 6.148261 3.360970 2.073204 45 H 3.491422 3.841726 6.773304 2.726982 2.042216 46 H 4.211109 4.652777 5.473999 2.623823 5.181773 47 H 3.465801 4.391635 6.574588 3.942372 5.961595 48 H 4.611161 3.471378 4.882534 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434647 6.429269 0.000000 9 N 9.178088 11.261145 7.633484 0.000000 10 C 1.321678 1.358174 5.728690 9.946111 0.000000 11 C 2.204004 1.321411 5.667073 11.340666 2.086282 12 C 2.432035 3.602659 3.376798 10.053737 3.471244 13 C 3.301943 4.417497 2.973571 10.018740 4.295438 14 C 4.608445 5.901379 2.478528 10.053492 5.729353 15 C 5.741660 6.939643 3.172837 10.364795 6.787843 16 C 4.703137 6.428528 1.304543 8.894710 5.976551 17 C 6.014576 8.032201 2.306601 7.760990 7.330965 18 C 5.229326 7.360723 1.378566 6.863256 6.534601 19 C 8.242611 10.384623 6.487647 1.162970 9.095869 20 C 5.618644 7.859330 2.462813 5.393771 6.839196 21 C 6.527143 8.782908 3.732505 4.832395 7.702833 22 C 7.254032 9.505579 4.877745 3.510052 8.320548 23 C 7.185689 9.394217 5.090326 2.592351 8.158654 24 C 6.367240 8.532798 4.251913 3.511816 7.342830 25 C 5.532763 7.727618 2.870869 4.834555 6.643130 26 C 4.040236 4.387076 4.430799 11.355587 4.673334 27 C 4.418620 4.497348 5.187959 11.523992 4.802095 28 C 5.508341 5.082053 6.537527 12.838383 5.656937 29 C 6.200760 5.544856 7.212197 13.928794 6.332943 30 C 5.938009 5.451339 6.692972 13.799932 6.235329 31 C 4.926533 4.892791 5.367635 12.579619 5.455475 32 H 2.100653 2.150704 6.345827 9.643930 1.081798 33 H 3.232810 2.148434 6.164832 12.287100 3.146260 34 H 3.236935 5.018438 1.923269 8.170299 4.374819 35 H 5.085781 6.138604 3.322420 10.949546 6.146259 36 H 6.883004 8.920788 3.350368 7.716598 8.183110 37 H 6.890739 9.102555 4.073085 5.635880 8.091159 38 H 8.082458 10.314804 5.836250 3.491381 9.116791 39 H 6.632077 8.682392 4.891997 3.495052 7.487162 40 H 5.126825 7.214357 2.524145 5.648955 6.214488 41 H 4.205652 4.556722 4.930909 10.716226 4.600338 42 H 7.149793 6.273214 8.285407 14.930588 7.160757 43 H 6.734097 6.123891 7.453806 14.712533 7.004739 44 H 3.259344 3.960027 4.091323 10.986361 4.117526 45 H 2.515481 4.185657 2.765598 9.230711 3.745520 46 H 5.641789 6.968395 2.991344 9.638839 6.671275 47 H 6.638334 7.928663 3.469657 10.542120 7.746927 48 H 6.090857 6.953586 4.180227 11.327958 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386278 1.554270 0.000000 14 C 4.798898 2.545023 1.566302 0.000000 15 C 5.896504 3.919248 2.563506 1.534423 0.000000 16 C 5.451475 2.969474 2.523073 1.504214 2.481358 17 C 7.211728 4.789072 4.819101 3.915589 4.673554 18 C 6.672461 4.387711 4.272791 3.671321 4.347496 19 C 10.377973 8.975833 8.934459 8.921991 9.263418 20 C 7.387289 5.369419 5.286386 4.934340 5.478747 21 C 8.374914 6.411920 6.531484 6.147083 6.769744 22 C 9.255051 7.492913 7.598807 7.345473 7.885327 23 C 9.259108 7.685875 7.634350 7.544827 7.934187 24 C 8.374572 6.841799 6.603038 6.599903 6.872073 25 C 7.397422 5.642475 5.347168 5.237726 5.561896 26 C 3.316190 2.517892 1.524981 2.537841 2.998737 27 C 3.735549 3.585941 2.534092 3.623078 3.665547 28 C 4.403926 4.727780 3.809470 4.770806 4.657940 29 C 4.715023 5.087901 4.353908 5.125969 5.096590 30 C 4.383791 4.399082 3.851564 4.424419 4.637556 31 C 3.688591 3.113798 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861281 3.589940 4.875653 5.919116 34 H 4.381072 2.658091 1.923804 2.480356 3.077307 35 H 4.916036 2.739053 2.169165 1.093557 2.154789 36 H 8.130265 5.747213 5.878399 4.951788 5.672668 37 H 8.615817 6.563400 6.822491 6.313268 7.047940 38 H 10.091306 8.353797 8.560470 8.276659 8.864345 39 H 8.625340 7.299620 6.944804 7.075906 7.213847 40 H 6.849583 5.155440 4.630753 4.613393 4.789713 41 H 4.018551 3.824976 2.724823 3.863036 3.818558 42 H 5.547993 6.136045 5.437770 6.176809 6.060448 43 H 5.032427 5.080069 4.700884 5.099366 5.350146 44 H 2.725450 1.091295 2.189208 2.816853 4.227866 45 H 3.301904 1.091380 2.177688 2.730016 4.176173 46 H 6.076292 4.224453 2.785718 2.169521 1.092367 47 H 6.848958 4.712429 3.515193 2.172167 1.093082 48 H 5.880662 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371851 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722940 3.029348 2.503056 3.718134 1.402963 22 C 5.979394 4.406940 3.774601 2.452518 2.424783 23 C 6.327960 5.207476 4.270924 1.429381 2.801423 24 C 5.544712 4.944164 3.764459 2.453140 2.424959 25 C 4.161023 3.763704 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299710 6.767795 27 C 4.873460 7.239191 6.556104 10.533280 7.373755 28 C 6.128308 8.532099 7.909044 11.868541 8.753722 29 C 6.579228 8.992131 8.556429 12.919287 9.552186 30 C 5.874461 8.221719 7.968683 12.739384 9.100333 31 C 4.532894 6.859826 6.616180 11.498364 7.771880 32 H 6.759459 7.926027 7.041824 8.887158 7.135276 33 H 5.733877 7.630309 7.224160 11.294904 8.086362 34 H 2.436317 4.187176 3.172124 7.107406 3.783536 35 H 2.119182 4.263135 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215448 6.607435 2.940128 37 H 4.829349 2.742433 2.729793 4.583558 2.162950 38 H 6.867243 5.070626 4.648818 2.674286 3.408243 39 H 6.186752 5.883231 4.633996 2.675819 3.408380 40 H 3.782283 4.034059 2.686795 4.593742 2.151946 41 H 4.890203 7.135928 6.276849 9.768500 6.907814 42 H 7.643535 10.058873 9.632880 13.936943 10.622503 43 H 6.519901 8.782625 8.670871 13.633836 9.877285 44 H 3.386227 5.145636 5.014335 9.892377 6.135875 45 H 2.552526 3.923291 3.538370 8.138942 4.486239 46 H 2.767247 4.799246 4.189984 8.574626 5.085812 47 H 2.690991 4.482870 4.394821 9.432148 5.580340 48 H 3.436270 5.707380 5.404078 10.242598 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040309 9.082611 9.038869 7.930649 6.719304 27 C 8.705480 9.614355 9.370982 8.149441 7.063841 28 C 10.088800 10.997938 10.730240 9.486759 8.425417 29 C 10.851033 11.859856 11.718470 10.529479 9.386760 30 C 10.333776 11.442498 11.463920 10.369434 9.137852 31 C 8.979643 10.112107 10.194823 9.152675 7.889545 32 H 7.905835 8.355946 8.091660 7.332378 6.823902 33 H 9.102282 10.066513 10.126400 9.223641 8.166941 34 H 5.112905 6.007129 5.854246 4.737397 3.545476 35 H 6.804312 8.074515 8.404143 7.546729 6.171441 36 H 2.932477 4.252812 5.275414 5.287556 4.290688 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257026 9.051285 8.676760 7.403513 6.419204 42 H 11.928321 12.926146 12.755882 11.546286 10.425405 43 H 11.064438 12.225367 12.329761 11.281027 10.016766 44 H 7.100266 8.259321 8.573407 7.796340 6.559602 45 H 5.426238 6.528734 6.830081 6.111410 4.920027 46 H 6.442869 7.429715 7.308382 6.150477 4.920327 47 H 6.778472 7.934051 8.088425 7.122539 5.810884 48 H 7.832883 8.935620 8.935809 7.822516 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645143 5.637839 6.466870 7.232473 7.238934 33 H 3.156598 3.668815 4.082583 4.086007 3.621143 34 H 3.196446 3.611173 4.996441 5.879389 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104271 36 H 7.302354 8.315328 9.603055 10.032399 9.217269 37 H 8.342501 9.148870 10.519240 11.167804 10.526121 38 H 10.060736 10.638017 12.023855 12.856405 12.392957 39 H 8.154341 8.188465 9.471578 10.606704 10.588446 40 H 5.900442 6.128575 7.467371 8.477599 8.320620 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434903 46 H 3.324002 3.654298 4.734718 5.439764 5.222876 47 H 4.008386 4.727609 5.639639 5.960340 5.406269 48 H 2.666759 3.192203 3.928292 4.235701 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495181 0.000000 33 H 3.120132 4.161998 0.000000 34 H 4.435994 5.005960 4.958716 0.000000 35 H 2.832799 7.123843 4.789521 3.483053 0.000000 36 H 7.857478 8.727979 8.554365 5.229405 5.206395 37 H 9.148642 8.359707 9.279076 5.640878 6.817426 38 H 11.046523 9.108862 10.906952 7.030416 8.943294 39 H 9.448883 7.389491 9.498207 5.025204 8.085034 40 H 7.131736 6.464332 7.579220 2.761409 5.629914 41 H 3.369445 5.293516 4.221834 3.170549 4.522595 42 H 3.390731 8.017099 4.853206 6.933335 6.064455 43 H 2.136241 8.028743 4.130994 6.557885 4.576313 44 H 2.806421 5.154477 2.687448 3.641701 2.564518 45 H 4.106434 4.594261 3.791867 2.555333 3.019862 46 H 4.248285 7.414988 6.252105 2.655726 3.062789 47 H 4.428775 8.594208 6.840466 3.887188 2.514400 48 H 3.065555 7.890629 5.742564 3.750283 2.475835 36 37 38 39 40 36 H 0.000000 37 H 2.313392 0.000000 38 H 4.713305 2.457659 0.000000 39 H 6.301543 4.959275 4.305051 0.000000 40 H 4.762323 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811224 10.096640 7.340859 5.439244 42 H 11.095207 12.250951 13.928016 11.582102 9.495979 43 H 9.728923 11.173610 13.144620 11.552248 9.241143 44 H 6.036965 7.111166 9.066945 8.311470 6.116835 45 H 4.829006 5.526305 7.347052 6.683715 4.608210 46 H 5.810305 6.879179 8.455276 6.376675 4.040574 47 H 5.373033 6.965478 8.863747 7.540665 5.153456 48 H 6.703476 8.112977 9.925161 8.087686 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985221 4.530356 0.000000 45 H 4.567437 7.199675 6.085392 1.772528 0.000000 46 H 3.495122 6.394538 6.057686 4.767564 4.406540 47 H 4.897047 6.874099 5.985669 4.912793 4.822186 48 H 3.556627 5.132390 4.544117 4.416972 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586260894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000036 -0.000005 0.000011 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2605 2532. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3108 758. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000047 -0.000000063 -0.000000035 2 9 0.000000178 0.000000560 0.000000327 3 9 0.000000211 0.000000913 0.000000211 4 8 0.000000155 0.000000127 -0.000000409 5 7 0.000000015 -0.000000029 0.000000228 6 7 0.000000148 0.000000024 0.000000988 7 7 -0.000000139 0.000000167 0.000000996 8 7 -0.000000082 -0.000000029 -0.000000314 9 7 -0.000000467 -0.000001226 -0.000000683 10 6 0.000000347 -0.000000420 0.000000236 11 6 0.000000366 0.000000284 0.000000777 12 6 0.000000194 -0.000000058 0.000000222 13 6 0.000000131 0.000000402 0.000000166 14 6 0.000000101 0.000000040 -0.000000133 15 6 -0.000000026 0.000000438 -0.000000247 16 6 -0.000000078 -0.000000095 -0.000000267 17 6 -0.000000185 -0.000000336 -0.000000494 18 6 -0.000000204 -0.000000434 0.000000061 19 6 -0.000000235 -0.000001286 -0.000000487 20 6 -0.000000172 -0.000000527 -0.000000391 21 6 -0.000000281 -0.000000749 -0.000000561 22 6 -0.000000268 -0.000000973 -0.000000510 23 6 -0.000000418 -0.000000865 -0.000000467 24 6 -0.000000366 -0.000000654 -0.000000641 25 6 -0.000000223 -0.000000552 -0.000000350 26 6 0.000000224 0.000000503 0.000000215 27 6 0.000000261 0.000000532 0.000000105 28 6 0.000000122 0.000000832 0.000000225 29 6 0.000000378 0.000000965 0.000000358 30 6 0.000000291 0.000000855 0.000000384 31 6 0.000000020 0.000000724 0.000000155 32 1 0.000000082 -0.000000267 0.000000717 33 1 0.000000249 0.000000306 0.000000779 34 1 -0.000000108 -0.000000135 0.000000327 35 1 0.000000075 0.000000434 -0.000000020 36 1 -0.000000142 -0.000000538 -0.000000367 37 1 -0.000000241 -0.000000802 -0.000000333 38 1 -0.000000333 -0.000001153 -0.000000447 39 1 -0.000000244 -0.000000710 -0.000000507 40 1 -0.000000160 -0.000000375 -0.000000433 41 1 0.000000095 0.000000483 0.000000116 42 1 0.000000335 0.000001116 0.000000439 43 1 0.000000297 0.000000974 0.000000462 44 1 0.000000106 0.000000179 0.000000347 45 1 -0.000000031 -0.000000032 0.000000371 46 1 0.000000009 0.000000386 -0.000000388 47 1 -0.000000013 0.000000426 -0.000000454 48 1 0.000000070 0.000000638 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000069 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= 3.55D-11 DEPred=-1.95D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 0.00255 0.00293 0.00384 0.00441 Eigenvalues --- 0.00810 0.00949 0.01338 0.01465 0.01632 Eigenvalues --- 0.01794 0.01898 0.02040 0.02067 0.02070 Eigenvalues --- 0.02129 0.02142 0.02154 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02255 0.02260 0.02268 0.02293 0.02404 Eigenvalues --- 0.02456 0.02489 0.03097 0.04525 0.04686 Eigenvalues --- 0.04829 0.05179 0.05476 0.05556 0.05585 Eigenvalues --- 0.05731 0.06004 0.06206 0.06648 0.07262 Eigenvalues --- 0.07399 0.08427 0.08759 0.09780 0.12540 Eigenvalues --- 0.15089 0.15346 0.15846 0.15919 0.15936 Eigenvalues --- 0.15994 0.16001 0.16004 0.16014 0.16019 Eigenvalues --- 0.16029 0.16124 0.16149 0.16882 0.18707 Eigenvalues --- 0.19251 0.19340 0.20765 0.21609 0.22038 Eigenvalues --- 0.22271 0.22539 0.22967 0.23363 0.23695 Eigenvalues --- 0.24061 0.24466 0.24656 0.24812 0.24976 Eigenvalues --- 0.25055 0.25169 0.25759 0.25838 0.26943 Eigenvalues --- 0.27306 0.28652 0.29358 0.29704 0.31018 Eigenvalues --- 0.32523 0.33608 0.34330 0.34448 0.34529 Eigenvalues --- 0.34609 0.34697 0.34758 0.34808 0.35337 Eigenvalues --- 0.35414 0.35452 0.35458 0.35494 0.35508 Eigenvalues --- 0.35717 0.35961 0.35979 0.36461 0.36725 Eigenvalues --- 0.39170 0.40440 0.41014 0.41861 0.42316 Eigenvalues --- 0.43094 0.44070 0.45285 0.45468 0.46485 Eigenvalues --- 0.46710 0.46834 0.46993 0.47491 0.47602 Eigenvalues --- 0.47977 0.48260 0.49354 0.51101 0.52143 Eigenvalues --- 0.52722 0.54118 0.54165 0.56297 0.59201 Eigenvalues --- 0.63037 0.67272 1.26021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.63475460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18567170D-03 Skip linear search -- no minimum in search direction. 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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10954 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85702 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.596286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977249 6.694370 2 9 0 -2.005373 10.811605 2.790467 3 9 0 2.380433 9.362868 -0.051219 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111531 10.935100 5.962638 7 7 0 2.702779 12.624644 4.577917 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763369 4.203116 11.978398 10 6 0 3.037979 11.809911 5.611594 11 6 0 1.483546 12.211768 4.279371 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350906 8.340586 4.375884 15 6 0 -1.363104 7.114363 3.453560 16 6 0 -1.472198 7.893352 5.806944 17 6 0 -2.182724 7.278566 8.051756 18 6 0 -0.862546 7.032624 7.771372 19 6 0 2.980394 4.686033 11.266891 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109180 6.369130 10.064296 22 6 0 0.820815 5.793662 10.914439 23 6 0 2.016783 5.278592 10.393130 24 6 0 2.266412 5.349670 9.015733 25 6 0 1.326836 5.924514 8.174055 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293246 9.720939 0.652487 29 6 0 0.324972 10.502241 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865142 6.126130 33 1 0 0.841858 12.607243 3.504400 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972411 4.139674 36 1 0 -2.732899 7.070632 8.958191 37 1 0 -1.018896 6.784583 10.485370 38 1 0 0.632237 5.747701 11.981609 39 1 0 3.191799 4.952170 8.612747 40 1 0 1.515697 5.973299 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358735 44 1 0 -0.939516 11.090519 4.826721 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479547 6.497707 3.633356 47 1 0 -2.255033 6.509365 3.635956 48 1 0 -1.366241 7.421428 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441765 3.897756 5.612008 2.845487 0.000000 6 N 5.920277 5.198733 6.221791 3.090977 1.350321 7 N 7.628557 5.352456 5.672036 4.495793 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376027 9 N 9.350309 12.703094 13.162341 9.025008 10.171316 10 C 7.203512 5.864365 6.203856 4.066309 2.082285 11 C 6.599078 4.043494 5.260669 3.805925 1.346386 12 C 4.088017 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716404 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984417 5.918962 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190296 11.585779 12.261009 7.989887 9.170519 20 C 3.983503 7.641125 9.482817 4.759615 6.048888 21 C 4.700519 8.731536 10.839016 6.081960 7.041938 22 C 6.074956 9.958214 11.636893 6.969665 7.953070 23 C 6.765799 10.227046 11.220426 6.775631 8.001842 24 C 6.297188 9.318521 9.916067 5.618732 7.142009 25 C 4.981780 7.998144 8.977053 4.480376 6.117912 26 C 5.265520 2.375785 3.626384 2.357951 3.023886 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985893 6.939509 6.856033 4.792245 3.124366 33 H 6.789739 3.441038 5.053276 4.292477 2.136650 34 H 4.112713 4.783496 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048349 6.842608 37 H 4.424842 8.740800 11.367616 6.583216 7.290724 38 H 6.772132 10.820222 12.685210 7.990762 8.800882 39 H 7.122528 9.759228 9.755864 5.806817 7.471062 40 H 4.925246 7.378644 7.967746 3.632138 5.621640 41 H 6.562393 4.514240 2.590502 2.247861 3.777795 42 H 8.873686 4.505365 2.595797 5.991065 6.133620 43 H 7.366596 2.555098 4.509434 5.767361 5.456923 44 H 4.157022 2.315205 6.148262 3.360971 2.073203 45 H 3.491419 3.841731 6.773302 2.726982 2.042217 46 H 4.211114 4.652776 5.474005 2.623819 5.181775 47 H 3.465808 4.391634 6.574593 3.942369 5.961596 48 H 4.611164 3.471378 4.882539 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429284 0.000000 9 N 9.178101 11.261176 7.633483 0.000000 10 C 1.321678 1.358174 5.728706 9.946140 0.000000 11 C 2.204004 1.321411 5.667082 11.340684 2.086282 12 C 2.432036 3.602659 3.376793 10.053731 3.471245 13 C 3.301935 4.417506 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939653 3.172837 10.364793 6.787843 16 C 4.703146 6.428535 1.304543 8.894709 5.976562 17 C 6.014590 8.032201 2.306602 7.760988 7.330977 18 C 5.229338 7.360732 1.378566 6.863255 6.534616 19 C 8.242625 10.384651 6.487647 1.162970 9.095897 20 C 5.618656 7.859344 2.462813 5.393771 6.839214 21 C 6.527116 8.782876 3.732500 4.832395 7.702809 22 C 7.254011 9.505557 4.877741 3.510052 8.320531 23 C 7.185703 9.394241 5.090325 2.592351 8.158680 24 C 6.367292 8.532870 4.251916 3.511815 7.342901 25 C 5.532820 7.727689 2.870874 4.834555 6.643201 26 C 4.040217 4.387078 4.430798 11.355586 4.673319 27 C 4.418591 4.497357 5.187960 11.523993 4.802075 28 C 5.508310 5.082056 6.537528 12.838385 5.656910 29 C 6.200732 5.544849 7.212197 13.928795 6.332915 30 C 5.937988 5.451326 6.692970 13.799930 6.235305 31 C 4.926517 4.892782 5.367633 12.579617 5.455458 32 H 2.100653 2.150704 6.345845 9.643968 1.081798 33 H 3.232811 2.148434 6.164838 12.287115 3.146260 34 H 3.236934 5.018463 1.923270 8.170297 4.374830 35 H 5.085783 6.138600 3.322419 10.949545 6.146258 36 H 6.883019 8.920787 3.350368 7.716592 8.183123 37 H 6.890681 9.102482 4.073074 5.635882 8.091098 38 H 8.082415 10.314753 5.836244 3.491381 9.116747 39 H 6.632158 8.682503 4.892003 3.495051 7.487269 40 H 5.126921 7.214473 2.524156 5.648955 6.214602 41 H 4.205622 4.556740 4.930912 10.716228 4.600321 42 H 7.149763 6.273205 8.285407 14.930589 7.160726 43 H 6.734078 6.123872 7.453803 14.712531 7.004715 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185657 2.765593 9.230701 3.745527 46 H 5.641781 6.968411 2.991344 9.638838 6.671276 47 H 6.638332 7.928671 3.469657 10.542119 7.746929 48 H 6.090846 6.953593 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969471 2.523072 1.504214 2.481358 17 C 7.211720 4.789064 4.819099 3.915589 4.673558 18 C 6.672461 4.387702 4.272787 3.671321 4.347498 19 C 10.377990 8.975827 8.934456 8.921989 9.263418 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374876 6.411881 6.531463 6.147076 6.769751 22 C 9.255021 7.492880 7.598789 7.345468 7.885333 23 C 9.259121 7.685867 7.634347 7.544825 7.934187 24 C 8.374628 6.841819 6.603052 6.599907 6.872067 25 C 7.397479 5.642500 5.347185 5.237730 5.561888 26 C 3.316203 2.517892 1.524981 2.537841 2.998739 27 C 3.735571 3.585939 2.534092 3.623080 3.665551 28 C 4.403944 4.727779 3.809470 4.770807 4.657944 29 C 4.715031 5.087901 4.353908 5.125969 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688590 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589960 4.875660 5.919136 34 H 4.381096 2.658091 1.923804 2.480358 3.077306 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130254 5.747206 5.878397 4.951789 5.672672 37 H 8.615740 6.563336 6.822455 6.313256 7.047950 38 H 10.091251 8.353749 8.560443 8.276651 8.864354 39 H 8.625430 7.299659 6.944831 7.075913 7.213836 40 H 6.849682 5.155495 4.630791 4.613403 4.789697 41 H 4.018581 3.824974 2.724823 3.863039 3.818563 42 H 5.548000 6.136045 5.437770 6.176810 6.060451 43 H 5.032419 5.080070 4.700885 5.099365 5.350147 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076311 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880675 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763698 2.486655 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533281 7.373755 28 C 6.128309 8.532100 7.909045 11.868543 8.753723 29 C 6.579228 8.992130 8.556428 12.919288 9.552185 30 C 5.874459 8.221716 7.968680 12.739383 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771876 32 H 6.759472 7.926047 7.041845 8.887195 7.135302 33 H 5.733875 7.630291 7.224155 11.294918 8.086362 34 H 2.436319 4.187177 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883224 4.633996 2.675818 3.408379 40 H 3.782288 4.034049 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276852 9.768503 6.907816 42 H 7.643535 10.058872 9.632879 13.936944 10.622503 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386217 5.145620 5.014320 9.892367 6.135862 45 H 2.552527 3.923284 3.538360 8.138932 4.486227 46 H 2.767248 4.799251 4.189987 8.574626 5.085814 47 H 2.690992 4.482877 4.394825 9.432147 5.580343 48 H 3.436270 5.707383 5.404079 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040289 9.082594 9.038867 7.930664 6.719321 27 C 8.705464 9.614341 9.370983 8.149459 7.063860 28 C 10.088784 10.997925 10.730241 9.486776 8.425435 29 C 10.851015 11.859841 11.718470 10.529495 9.386777 30 C 10.333756 11.442481 11.463918 10.369448 9.137867 31 C 8.979623 10.112089 10.194820 9.152688 7.889559 32 H 7.905818 8.355936 8.091695 7.332459 6.823981 33 H 9.102239 10.066479 10.126410 9.223693 8.166992 34 H 5.112887 6.007114 5.854244 4.737412 3.545495 35 H 6.804305 8.074508 8.404142 7.546733 6.171446 36 H 2.932486 4.252816 5.275409 5.287545 4.290676 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257012 9.051273 8.676762 7.403532 6.419225 42 H 11.928305 12.926131 12.755883 11.546302 10.425422 43 H 11.064417 12.225349 12.329758 11.281039 10.016780 44 H 7.100223 8.259284 8.573396 7.796355 6.559620 45 H 5.426194 6.528696 6.830070 6.111427 4.920049 46 H 6.442878 7.429723 7.308382 6.150468 4.920317 47 H 6.778488 7.934065 8.088424 7.122525 5.810867 48 H 7.832888 8.935624 8.935809 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645123 5.637809 6.466833 7.232436 7.238905 33 H 3.156630 3.668866 4.082635 4.086044 3.621161 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057349 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217266 37 H 8.342467 9.148839 10.519210 11.167771 10.526086 38 H 10.060711 10.637994 12.023833 12.856381 12.392930 39 H 8.154369 8.188497 9.471610 10.606734 10.588473 40 H 5.900478 6.128614 7.467408 8.477633 8.320651 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324003 3.654302 4.734723 5.439767 5.222878 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005969 4.958744 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.728002 8.554343 5.229405 5.206397 37 H 9.148606 8.359653 9.278994 5.640848 6.817411 38 H 11.046496 9.108824 10.906894 7.030395 8.943285 39 H 9.448908 7.389610 9.498293 5.025231 8.085042 40 H 7.131767 6.464453 7.579313 2.761455 5.629925 41 H 3.369445 5.293487 4.221889 3.170551 4.522596 42 H 3.390731 8.017057 4.853242 6.933336 6.064453 43 H 2.136240 8.028714 4.130998 6.557885 4.576309 44 H 2.806422 5.154479 2.687429 3.641699 2.564512 45 H 4.106437 4.594269 3.791857 2.555331 3.019868 46 H 4.248286 7.414986 6.252133 2.655724 3.062789 47 H 4.428776 8.594209 6.840479 3.887188 2.514401 48 H 3.065556 7.890619 5.742587 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313419 0.000000 38 H 4.713315 2.457661 0.000000 39 H 6.301528 4.959276 4.305051 0.000000 40 H 4.762306 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811196 10.096619 7.340893 5.439286 42 H 11.095206 12.250919 13.927992 11.582132 9.496012 43 H 9.728919 11.173573 13.144593 11.552273 9.241172 44 H 6.036949 7.111097 9.066893 8.311504 6.116879 45 H 4.828999 5.526235 7.347000 6.683751 4.608264 46 H 5.810310 6.879193 8.455288 6.376660 4.040551 47 H 5.373040 6.965505 8.863768 7.540642 5.153423 48 H 6.703481 8.112983 9.925167 8.087678 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495128 6.394542 6.057687 4.767559 4.406539 47 H 4.897052 6.874102 5.985669 4.912787 4.822188 48 H 3.556631 5.132394 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583524395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000039 0.000006 -0.000012 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000117 -0.000000100 2 9 0.000000198 0.000000592 0.000000309 3 9 0.000000257 0.000000881 0.000000208 4 8 0.000000098 0.000000133 -0.000000080 5 7 0.000000065 0.000000004 0.000000711 6 7 0.000000080 -0.000000159 0.000000489 7 7 0.000000420 0.000000035 0.000000891 8 7 -0.000000060 -0.000000112 -0.000000367 9 7 -0.000000442 -0.000001284 -0.000000655 10 6 0.000000009 -0.000000060 0.000000586 11 6 0.000000200 0.000000093 0.000000607 12 6 0.000000153 0.000000105 0.000000277 13 6 0.000000035 0.000000261 0.000000072 14 6 0.000000010 0.000000146 -0.000000115 15 6 -0.000000004 0.000000472 -0.000000288 16 6 -0.000000014 -0.000000006 -0.000000131 17 6 -0.000000223 -0.000000297 -0.000000372 18 6 -0.000000173 -0.000000375 -0.000000235 19 6 -0.000000347 -0.000001127 -0.000000585 20 6 -0.000000193 -0.000000543 -0.000000425 21 6 -0.000000277 -0.000000824 -0.000000354 22 6 -0.000000331 -0.000000983 -0.000000467 23 6 -0.000000294 -0.000000965 -0.000000477 24 6 -0.000000223 -0.000000715 -0.000000458 25 6 -0.000000204 -0.000000465 -0.000000462 26 6 0.000000166 0.000000479 0.000000177 27 6 0.000000155 0.000000582 0.000000185 28 6 0.000000163 0.000000847 0.000000227 29 6 0.000000319 0.000000935 0.000000365 30 6 0.000000251 0.000000873 0.000000413 31 6 0.000000184 0.000000637 0.000000239 32 1 0.000000075 -0.000000276 0.000000711 33 1 0.000000192 0.000000370 0.000000701 34 1 -0.000000055 -0.000000018 0.000000028 35 1 0.000000097 0.000000351 0.000000008 36 1 -0.000000213 -0.000000480 -0.000000380 37 1 -0.000000246 -0.000000867 -0.000000347 38 1 -0.000000362 -0.000001170 -0.000000488 39 1 -0.000000257 -0.000000666 -0.000000538 40 1 -0.000000144 -0.000000352 -0.000000401 41 1 0.000000109 0.000000464 0.000000100 42 1 0.000000327 0.000001138 0.000000409 43 1 0.000000309 0.000000984 0.000000438 44 1 0.000000117 0.000000172 0.000000450 45 1 0.000000058 -0.000000087 0.000000238 46 1 -0.000000008 0.000000360 -0.000000387 47 1 -0.000000008 0.000000425 -0.000000463 48 1 0.000000061 0.000000609 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000033 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-11 DEPred=-2.60D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00208 0.00246 0.00309 0.00385 0.00491 Eigenvalues --- 0.00810 0.00948 0.01335 0.01475 0.01631 Eigenvalues --- 0.01794 0.01898 0.02039 0.02067 0.02073 Eigenvalues --- 0.02129 0.02142 0.02156 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02259 0.02269 0.02293 0.02406 Eigenvalues --- 0.02451 0.02489 0.03098 0.04529 0.04688 Eigenvalues --- 0.04852 0.05180 0.05481 0.05557 0.05576 Eigenvalues --- 0.05657 0.05987 0.06228 0.06633 0.07153 Eigenvalues --- 0.07383 0.08434 0.08772 0.09780 0.12570 Eigenvalues --- 0.15096 0.15388 0.15836 0.15934 0.15944 Eigenvalues --- 0.15993 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16029 0.16122 0.16159 0.16916 0.18695 Eigenvalues --- 0.19265 0.19477 0.20748 0.21613 0.22035 Eigenvalues --- 0.22207 0.22527 0.22970 0.23374 0.23697 Eigenvalues --- 0.24065 0.24478 0.24681 0.24815 0.24982 Eigenvalues --- 0.25059 0.25170 0.25773 0.25849 0.26958 Eigenvalues --- 0.27331 0.28729 0.29357 0.29743 0.31024 Eigenvalues --- 0.32522 0.33654 0.34368 0.34448 0.34532 Eigenvalues --- 0.34632 0.34695 0.34764 0.34827 0.35337 Eigenvalues --- 0.35414 0.35453 0.35460 0.35495 0.35510 Eigenvalues --- 0.35715 0.35966 0.35986 0.36513 0.36721 Eigenvalues --- 0.39174 0.40463 0.41015 0.41847 0.42326 Eigenvalues --- 0.43112 0.44046 0.45299 0.45473 0.46508 Eigenvalues --- 0.46700 0.46840 0.46978 0.47522 0.47669 Eigenvalues --- 0.47986 0.48267 0.49417 0.51108 0.52252 Eigenvalues --- 0.52630 0.54086 0.54198 0.56300 0.59222 Eigenvalues --- 0.63168 0.67424 1.26038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.15071923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07785262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 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0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 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0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.087965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977252 6.694374 2 9 0 -2.005375 10.811610 2.790465 3 9 0 2.380424 9.362857 -0.051222 4 8 0 1.084752 8.431533 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111523 10.935102 5.962655 7 7 0 2.702805 12.624616 4.577914 8 7 0 -0.487057 7.380681 6.491408 9 7 0 3.763377 4.203125 11.978395 10 6 0 3.037983 11.809898 5.611609 11 6 0 1.483571 12.211747 4.279358 12 6 0 -0.111176 10.438716 5.109423 13 6 0 -0.054421 9.196623 4.176824 14 6 0 -1.350911 8.340592 4.375887 15 6 0 -1.363112 7.114369 3.453563 16 6 0 -1.472200 7.893358 5.806947 17 6 0 -2.182725 7.278568 8.051758 18 6 0 -0.862547 7.032627 7.771373 19 6 0 2.980401 4.686040 11.266889 20 6 0 0.125103 6.437947 8.682746 21 6 0 -0.109196 6.369096 10.064292 22 6 0 0.820802 5.793629 10.914434 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266432 5.349712 9.015737 25 6 0 1.326854 5.924553 8.174060 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182084 9.293443 1.967004 28 6 0 1.293239 9.720932 0.652484 29 6 0 0.324966 10.502235 0.040648 30 6 0 -0.793887 10.863895 0.784488 31 6 0 -0.902680 10.436145 2.097902 32 1 0 3.987971 11.865128 6.126156 33 1 0 0.841898 12.607215 3.504372 34 1 0 0.914041 7.995906 5.326339 35 1 0 -2.211647 8.972418 4.139679 36 1 0 -2.732901 7.070635 8.958193 37 1 0 -1.018927 6.784516 10.485365 38 1 0 0.632210 5.747639 11.981600 39 1 0 3.191833 4.952241 8.612753 40 1 0 1.515727 5.973367 7.107563 41 1 0 1.958471 8.684674 2.413067 42 1 0 0.446199 10.817707 -0.989490 43 1 0 -1.583709 11.472971 0.358731 44 1 0 -0.939512 11.090530 4.826715 45 1 0 -0.259672 10.114537 6.140910 46 1 0 -0.479556 6.497711 3.633358 47 1 0 -2.255041 6.509372 3.635962 48 1 0 -1.366251 7.421433 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441768 3.897762 5.612012 2.845481 0.000000 6 N 5.920268 5.198739 6.221815 3.090983 1.350321 7 N 7.628561 5.352469 5.672028 4.495774 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376022 9 N 9.350310 12.703095 13.162336 9.025007 10.171307 10 C 7.203507 5.864375 6.203874 4.066304 2.082285 11 C 6.599087 4.043505 5.260651 3.805904 1.346386 12 C 4.088022 3.017383 5.830763 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007959 5.879386 2.439124 3.847640 15 C 3.716401 3.810748 5.599401 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262555 17 C 1.715142 6.339956 9.530209 4.984417 5.918963 18 C 2.543650 6.355802 8.782929 4.081287 5.337499 19 C 8.190298 11.585781 12.261004 7.989885 9.170511 20 C 3.983503 7.641129 9.482815 4.759615 6.048885 21 C 4.700519 8.731552 10.839024 6.081972 7.041960 22 C 6.074956 9.958227 11.636899 6.969674 7.953087 23 C 6.765800 10.227049 11.220422 6.775630 8.001835 24 C 6.297190 9.318513 9.916052 5.618719 7.141976 25 C 4.981782 7.998135 8.977038 4.480361 6.117878 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840136 3.617692 2.351920 4.946946 5.164067 30 C 6.926089 2.344010 3.609401 4.797782 4.726220 31 C 5.605757 1.355196 4.068102 3.686298 3.693445 32 H 7.985883 6.939520 6.856061 4.792243 3.124365 33 H 6.789756 3.441049 5.053234 4.292450 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225526 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048349 6.842609 37 H 4.424841 8.740827 11.367635 6.583237 7.290769 38 H 6.772131 10.820242 12.685223 7.990778 8.800914 39 H 7.122530 9.759212 9.755838 5.806794 7.471011 40 H 4.925250 7.378624 7.967719 3.632105 5.621579 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133626 43 H 7.366600 2.555099 4.509434 5.767361 5.456930 44 H 4.157034 2.315205 6.148260 3.360971 2.073204 45 H 3.491421 3.841728 6.773303 2.726983 2.042216 46 H 4.211111 4.652776 5.474001 2.623821 5.181773 47 H 3.465803 4.391635 6.574591 3.942371 5.961595 48 H 4.611161 3.471376 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434648 6.429272 0.000000 9 N 9.178086 11.261148 7.633484 0.000000 10 C 1.321678 1.358174 5.728693 9.946113 0.000000 11 C 2.204004 1.321411 5.667075 11.340666 2.086282 12 C 2.432035 3.602659 3.376795 10.053733 3.471245 13 C 3.301940 4.417500 2.973570 10.018738 4.295437 14 C 4.608444 5.901380 2.478528 10.053492 5.729353 15 C 5.741658 6.939645 3.172838 10.364796 6.787842 16 C 4.703139 6.428529 1.304543 8.894710 5.976554 17 C 6.014579 8.032200 2.306601 7.760990 7.330967 18 C 5.229327 7.360724 1.378566 6.863256 6.534603 19 C 8.242610 10.384625 6.487647 1.162970 9.095870 20 C 5.618644 7.859331 2.462813 5.393771 6.839197 21 C 6.527130 8.782894 3.732503 4.832395 7.702821 22 C 7.254021 9.505568 4.877744 3.510052 8.320538 23 C 7.185688 9.394219 5.090326 2.592351 8.158656 24 C 6.367251 8.532815 4.251914 3.511815 7.342846 25 C 5.532776 7.727636 2.870870 4.834555 6.643147 26 C 4.040231 4.387076 4.430798 11.355585 4.673329 27 C 4.418611 4.497350 5.187959 11.523990 4.802088 28 C 5.508331 5.082053 6.537527 12.838381 5.656928 29 C 6.200752 5.544854 7.212197 13.928792 6.332934 30 C 5.938003 5.451336 6.692971 13.799930 6.235322 31 C 4.926529 4.892789 5.367634 12.579617 5.455471 32 H 2.100652 2.150704 6.345829 9.643933 1.081798 33 H 3.232811 2.148434 6.164832 12.287100 3.146260 34 H 3.236933 5.018444 1.923269 8.170297 4.374820 35 H 5.085781 6.138603 3.322419 10.949545 6.146259 36 H 6.883007 8.920787 3.350368 7.716596 8.183113 37 H 6.890718 9.102530 4.073081 5.635881 8.091137 38 H 8.082440 10.314783 5.836248 3.491381 9.116772 39 H 6.632097 8.682420 4.891999 3.495051 7.487189 40 H 5.126851 7.214388 2.524148 5.648955 6.214519 41 H 4.205642 4.556725 4.930909 10.716224 4.600331 42 H 7.149784 6.273211 8.285407 14.930586 7.160747 43 H 6.734092 6.123887 7.453805 14.712531 7.004733 44 H 3.259345 3.960025 4.091320 10.986357 4.117526 45 H 2.515485 4.185657 2.765596 9.230706 3.745523 46 H 5.641786 6.968399 2.991345 9.638840 6.671274 47 H 6.638333 7.928665 3.469658 10.542122 7.746927 48 H 6.090854 6.953588 4.180228 11.327959 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386281 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211725 4.789070 4.819100 3.915589 4.673555 18 C 6.672460 4.387708 4.272789 3.671321 4.347497 19 C 10.377974 8.975829 8.934456 8.921990 9.263419 20 C 7.387288 5.369416 5.286384 4.934340 5.478748 21 C 8.374899 6.411906 6.531477 6.147081 6.769747 22 C 9.255038 7.492901 7.598800 7.345471 7.885330 23 C 9.259107 7.685871 7.634348 7.544826 7.934189 24 C 8.374585 6.841803 6.603042 6.599904 6.872073 25 C 7.397436 5.642481 5.347172 5.237727 5.561894 26 C 3.316194 2.517892 1.524981 2.537841 2.998738 27 C 3.735555 3.585940 2.534092 3.623079 3.665549 28 C 4.403930 4.727780 3.809470 4.770807 4.657942 29 C 4.715025 5.087901 4.353908 5.125970 5.096591 30 C 4.383792 4.399083 3.851565 4.424419 4.637557 31 C 3.688592 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589946 4.875656 5.919122 34 H 4.381078 2.658090 1.923804 2.480357 3.077307 35 H 4.916035 2.739053 2.169165 1.093557 2.154789 36 H 8.130262 5.747211 5.878398 4.951789 5.672669 37 H 8.615791 6.563379 6.822479 6.313265 7.047944 38 H 10.091285 8.353781 8.560461 8.276657 8.864349 39 H 8.625363 7.299630 6.944811 7.075908 7.213845 40 H 6.849610 5.155456 4.630764 4.613396 4.789709 41 H 4.018559 3.824975 2.724823 3.863038 3.818560 42 H 5.547995 6.136044 5.437770 6.176810 6.060450 43 H 5.032426 5.080069 4.700885 5.099366 5.350146 44 H 2.725447 1.091295 2.189207 2.816852 4.227865 45 H 3.301902 1.091380 2.177689 2.730016 4.176173 46 H 6.076297 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503056 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299709 6.767793 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128308 8.532100 7.909044 11.868540 8.753722 29 C 6.579228 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221719 7.968682 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498362 7.771879 32 H 6.759461 7.926031 7.041827 8.887161 7.135279 33 H 5.733876 7.630304 7.224158 11.294904 8.086360 34 H 2.436318 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829347 2.742437 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648818 2.674286 3.408243 39 H 6.186753 5.883229 4.633996 2.675818 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782625 8.670870 13.633834 9.877283 44 H 3.386224 5.145633 5.014331 9.892373 6.135871 45 H 2.552526 3.923289 3.538366 8.138937 4.486234 46 H 2.767248 4.799248 4.189987 8.574628 5.085814 47 H 2.690991 4.482873 4.394823 9.432149 5.580342 48 H 3.436270 5.707381 5.404079 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040302 9.082605 9.038867 7.930652 6.719309 27 C 8.705474 9.614350 9.370981 8.149445 7.063846 28 C 10.088794 10.997933 10.730239 9.486763 8.425422 29 C 10.851027 11.859850 11.718469 10.529483 9.386764 30 C 10.333769 11.442492 11.463918 10.369437 9.137856 31 C 8.979637 10.112101 10.194821 9.152678 7.889548 32 H 7.905825 8.355936 8.091663 7.332396 6.823920 33 H 9.102267 10.066500 10.126400 9.223654 8.166954 34 H 5.112898 6.007123 5.854244 4.737400 3.545480 35 H 6.804310 8.074512 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275413 5.287552 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257021 9.051280 8.676759 7.403517 6.419209 42 H 11.928316 12.926140 12.755881 11.546289 10.425410 43 H 11.064431 12.225361 12.329760 11.281030 10.016770 44 H 7.100252 8.259309 8.573403 7.796344 6.559607 45 H 5.426223 6.528721 6.830076 6.111414 4.920033 46 H 6.442874 7.429719 7.308383 6.150476 4.920325 47 H 6.778478 7.934057 8.088426 7.122536 5.810880 48 H 7.832886 8.935622 8.935811 7.822516 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645137 5.637829 6.466858 7.232461 7.238926 33 H 3.156608 3.668830 4.082598 4.086018 3.621149 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342490 9.148860 10.519230 11.167793 10.526110 38 H 10.060728 10.638008 12.023847 12.856396 12.392948 39 H 8.154348 8.188473 9.471586 10.606712 10.588453 40 H 5.900452 6.128586 7.467382 8.477609 8.320629 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985121 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008386 4.727611 5.639641 5.960342 5.406269 48 H 2.666759 3.192206 3.928295 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495175 0.000000 33 H 3.120137 4.161997 0.000000 34 H 4.435994 5.005961 4.958724 0.000000 35 H 2.832798 7.123843 4.789520 3.483054 0.000000 36 H 7.857477 8.727984 8.554359 5.229404 5.206396 37 H 9.148631 8.359686 9.279049 5.640868 6.817421 38 H 11.046514 9.108844 10.906931 7.030408 8.943291 39 H 9.448889 7.389520 9.498230 5.025211 8.085036 40 H 7.131745 6.464364 7.579246 2.761422 5.629917 41 H 3.369445 5.293505 4.221849 3.170550 4.522596 42 H 3.390731 8.017086 4.853217 6.933335 6.064456 43 H 2.136241 8.028735 4.130996 6.557885 4.576313 44 H 2.806421 5.154478 2.687442 3.641700 2.564516 45 H 4.106435 4.594264 3.791864 2.555333 3.019863 46 H 4.248284 7.414986 6.252113 2.655726 3.062789 47 H 4.428776 8.594207 6.840470 3.887189 2.514401 48 H 3.065554 7.890626 5.742571 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313401 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301539 4.959275 4.305051 0.000000 40 H 4.762318 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811214 10.096632 7.340868 5.439255 42 H 11.095207 12.250940 13.928007 11.582110 9.495988 43 H 9.728923 11.173599 13.144611 11.552255 9.241151 44 H 6.036961 7.111145 9.066928 8.311479 6.116848 45 H 4.829004 5.526283 7.347034 6.683726 4.608226 46 H 5.810307 6.879185 8.455281 6.376672 4.040568 47 H 5.373035 6.965487 8.863754 7.540659 5.153447 48 H 6.703478 8.112980 9.925164 8.087685 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985221 4.530356 0.000000 45 H 4.567437 7.199675 6.085393 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767562 4.406540 47 H 4.897049 6.874101 5.985670 4.912791 4.822186 48 H 3.556630 5.132392 4.544117 4.416971 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586218347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000024 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3610 3444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1111 586. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000055 -0.000000155 2 9 0.000000214 0.000000555 0.000000313 3 9 0.000000223 0.000000900 0.000000218 4 8 0.000000072 0.000000144 -0.000000176 5 7 0.000000181 0.000000139 0.000000298 6 7 0.000000092 -0.000000135 0.000000787 7 7 -0.000000128 0.000000161 0.000000792 8 7 -0.000000074 -0.000000113 -0.000000196 9 7 -0.000000408 -0.000001282 -0.000000628 10 6 0.000000237 -0.000000364 0.000000518 11 6 0.000000255 0.000000219 0.000000710 12 6 0.000000143 0.000000022 0.000000270 13 6 0.000000124 0.000000293 0.000000149 14 6 0.000000067 0.000000153 -0.000000103 15 6 -0.000000015 0.000000430 -0.000000285 16 6 -0.000000130 -0.000000026 -0.000000235 17 6 -0.000000096 -0.000000355 -0.000000440 18 6 -0.000000140 -0.000000414 -0.000000100 19 6 -0.000000362 -0.000001172 -0.000000594 20 6 -0.000000198 -0.000000524 -0.000000437 21 6 -0.000000251 -0.000000774 -0.000000482 22 6 -0.000000270 -0.000000977 -0.000000481 23 6 -0.000000357 -0.000000905 -0.000000502 24 6 -0.000000338 -0.000000679 -0.000000564 25 6 -0.000000204 -0.000000554 -0.000000353 26 6 0.000000183 0.000000508 0.000000194 27 6 0.000000214 0.000000550 0.000000147 28 6 0.000000197 0.000000809 0.000000227 29 6 0.000000320 0.000000969 0.000000345 30 6 0.000000262 0.000000868 0.000000397 31 6 0.000000081 0.000000689 0.000000230 32 1 0.000000149 -0.000000264 0.000000749 33 1 0.000000293 0.000000291 0.000000820 34 1 -0.000000057 -0.000000058 0.000000102 35 1 0.000000079 0.000000384 -0.000000017 36 1 -0.000000183 -0.000000519 -0.000000346 37 1 -0.000000259 -0.000000811 -0.000000338 38 1 -0.000000347 -0.000001153 -0.000000468 39 1 -0.000000267 -0.000000689 -0.000000517 40 1 -0.000000162 -0.000000363 -0.000000411 41 1 0.000000097 0.000000481 0.000000100 42 1 0.000000333 0.000001127 0.000000417 43 1 0.000000305 0.000000975 0.000000456 44 1 0.000000121 0.000000160 0.000000387 45 1 0.000000005 -0.000000061 0.000000307 46 1 -0.000000002 0.000000371 -0.000000386 47 1 -0.000000011 0.000000428 -0.000000454 48 1 0.000000067 0.000000621 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000447 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 0.000000043 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= 2.27D-12 DEPred=-1.09D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00226 0.00255 0.00296 0.00385 0.00441 Eigenvalues --- 0.00810 0.00950 0.01336 0.01468 0.01631 Eigenvalues --- 0.01794 0.01899 0.02039 0.02067 0.02071 Eigenvalues --- 0.02129 0.02142 0.02154 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02260 0.02268 0.02294 0.02405 Eigenvalues --- 0.02455 0.02489 0.03098 0.04525 0.04691 Eigenvalues --- 0.04828 0.05178 0.05479 0.05556 0.05585 Eigenvalues --- 0.05719 0.06012 0.06206 0.06641 0.07249 Eigenvalues --- 0.07390 0.08430 0.08756 0.09780 0.12541 Eigenvalues --- 0.15087 0.15368 0.15842 0.15926 0.15938 Eigenvalues --- 0.15993 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16029 0.16127 0.16152 0.16892 0.18726 Eigenvalues --- 0.19257 0.19358 0.20727 0.21605 0.22039 Eigenvalues --- 0.22266 0.22540 0.22971 0.23364 0.23693 Eigenvalues --- 0.24062 0.24476 0.24657 0.24813 0.24980 Eigenvalues --- 0.25056 0.25170 0.25774 0.25848 0.26942 Eigenvalues --- 0.27306 0.28694 0.29360 0.29736 0.31024 Eigenvalues --- 0.32528 0.33625 0.34340 0.34448 0.34530 Eigenvalues --- 0.34617 0.34697 0.34771 0.34811 0.35338 Eigenvalues --- 0.35414 0.35453 0.35460 0.35494 0.35510 Eigenvalues --- 0.35717 0.35965 0.35987 0.36482 0.36739 Eigenvalues --- 0.39189 0.40460 0.40974 0.41846 0.42317 Eigenvalues --- 0.43105 0.44064 0.45285 0.45479 0.46509 Eigenvalues --- 0.46715 0.46848 0.47008 0.47507 0.47644 Eigenvalues --- 0.47974 0.48235 0.49360 0.51101 0.52152 Eigenvalues --- 0.52752 0.54109 0.54188 0.56331 0.59218 Eigenvalues --- 0.63081 0.67327 1.26017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.86037060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25972049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 -0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 0.00000 0.00000 -0.00000 -0.00000 0.03941 D14 -1.56875 0.00000 0.00000 0.00001 0.00001 -1.56874 D15 2.56797 0.00000 0.00000 0.00002 0.00002 2.56798 D16 0.52849 0.00000 0.00000 0.00002 0.00002 0.52850 D17 1.53700 0.00000 0.00000 0.00002 0.00002 1.53702 D18 -0.60947 0.00000 0.00000 0.00002 0.00002 -0.60945 D19 -2.64895 0.00000 0.00000 0.00002 0.00002 -2.64892 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 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0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.081744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977251 6.694371 2 9 0 -2.005373 10.811605 2.790466 3 9 0 2.380433 9.362868 -0.051218 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112906 11.207001 5.095352 6 7 0 2.111531 10.935101 5.962638 7 7 0 2.702779 12.624643 4.577916 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763369 4.203116 11.978397 10 6 0 3.037979 11.809911 5.611593 11 6 0 1.483546 12.211767 4.279370 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340586 4.375885 15 6 0 -1.363104 7.114363 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278567 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109181 6.369128 10.064296 22 6 0 0.820815 5.793660 10.914439 23 6 0 2.016783 5.278591 10.393130 24 6 0 2.266413 5.349672 9.015733 25 6 0 1.326837 5.924516 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865142 6.126130 33 1 0 0.841859 12.607242 3.504398 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972411 4.139675 36 1 0 -2.732898 7.070635 8.958192 37 1 0 -1.018898 6.784579 10.485370 38 1 0 0.632236 5.747697 11.981608 39 1 0 3.191801 4.952173 8.612747 40 1 0 1.515698 5.973303 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446206 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358735 44 1 0 -0.939516 11.090520 4.826721 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479547 6.497707 3.633357 47 1 0 -2.255033 6.509365 3.635956 48 1 0 -1.366241 7.421428 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441764 3.897756 5.612008 2.845487 0.000000 6 N 5.920275 5.198733 6.221792 3.090978 1.350321 7 N 7.628556 5.352456 5.672035 4.495792 2.192064 8 N 2.556261 5.270059 7.413334 2.768833 4.376027 9 N 9.350309 12.703094 13.162340 9.025008 10.171316 10 C 7.203511 5.864365 6.203856 4.066309 2.082285 11 C 6.599077 4.043494 5.260668 3.805924 1.346386 12 C 4.088016 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984417 5.918961 18 C 2.543650 6.355798 8.782930 4.081287 5.337501 19 C 8.190296 11.585779 12.261009 7.989886 9.170520 20 C 3.983503 7.641125 9.482817 4.759614 6.048889 21 C 4.700519 8.731537 10.839017 6.081961 7.041940 22 C 6.074956 9.958215 11.636893 6.969665 7.953072 23 C 6.765799 10.227046 11.220426 6.775631 8.001842 24 C 6.297188 9.318520 9.916066 5.618731 7.142008 25 C 4.981780 7.998144 8.977052 4.480375 6.117911 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985892 6.939509 6.856033 4.792245 3.124365 33 H 6.789739 3.441037 5.053274 4.292476 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048348 6.842607 37 H 4.424842 8.740802 11.367618 6.583217 7.290728 38 H 6.772132 10.820224 12.685211 7.990763 8.800885 39 H 7.122528 9.759227 9.755862 5.806816 7.471060 40 H 4.925247 7.378643 7.967745 3.632137 5.621637 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133619 43 H 7.366596 2.555098 4.509434 5.767361 5.456922 44 H 4.157021 2.315205 6.148263 3.360971 2.073203 45 H 3.491418 3.841731 6.773302 2.726982 2.042217 46 H 4.211115 4.652776 5.474005 2.623818 5.181775 47 H 3.465809 4.391634 6.574593 3.942369 5.961596 48 H 4.611165 3.471378 4.882539 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434658 6.429284 0.000000 9 N 9.178102 11.261176 7.633483 0.000000 10 C 1.321678 1.358174 5.728706 9.946141 0.000000 11 C 2.204004 1.321411 5.667082 11.340684 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301935 4.417506 2.973570 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976562 17 C 6.014589 8.032200 2.306602 7.760988 7.330976 18 C 5.229337 7.360732 1.378566 6.863255 6.534616 19 C 8.242625 10.384651 6.487646 1.162970 9.095897 20 C 5.618656 7.859344 2.462813 5.393771 6.839214 21 C 6.527118 8.782878 3.732500 4.832395 7.702811 22 C 7.254012 9.505558 4.877741 3.510052 8.320533 23 C 7.185703 9.394242 5.090325 2.592351 8.158680 24 C 6.367291 8.532869 4.251916 3.511815 7.342899 25 C 5.532818 7.727687 2.870873 4.834555 6.643200 26 C 4.040217 4.387077 4.430798 11.355586 4.673319 27 C 4.418592 4.497356 5.187960 11.523993 4.802075 28 C 5.508310 5.082055 6.537529 12.838384 5.656910 29 C 6.200733 5.544848 7.212198 13.928795 6.332914 30 C 5.937988 5.451326 6.692971 13.799930 6.235305 31 C 4.926518 4.892781 5.367633 12.579617 5.455458 32 H 2.100652 2.150704 6.345845 9.643968 1.081798 33 H 3.232811 2.148434 6.164838 12.287116 3.146260 34 H 3.236935 5.018462 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883018 8.920786 3.350368 7.716593 8.183122 37 H 6.890684 9.102486 4.073075 5.635882 8.091101 38 H 8.082418 10.314756 5.836245 3.491381 9.116750 39 H 6.632155 8.682500 4.892003 3.495051 7.487266 40 H 5.126918 7.214469 2.524155 5.648955 6.214599 41 H 4.205623 4.556739 4.930912 10.716228 4.600321 42 H 7.149763 6.273204 8.285407 14.930589 7.160726 43 H 6.734079 6.123872 7.453804 14.712531 7.004715 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185656 2.765594 9.230701 3.745526 46 H 5.641782 6.968411 2.991344 9.638838 6.671276 47 H 6.638333 7.928671 3.469657 10.542119 7.746929 48 H 6.090846 6.953592 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481359 17 C 7.211719 4.789063 4.819098 3.915589 4.673558 18 C 6.672461 4.387702 4.272788 3.671321 4.347498 19 C 10.377990 8.975827 8.934456 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374878 6.411883 6.531464 6.147077 6.769750 22 C 9.255023 7.492882 7.598790 7.345468 7.885332 23 C 9.259121 7.685868 7.634347 7.544825 7.934187 24 C 8.374626 6.841818 6.603052 6.599906 6.872067 25 C 7.397477 5.642499 5.347184 5.237730 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735571 3.585939 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125969 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688589 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589960 4.875659 5.919135 34 H 4.381096 2.658090 1.923804 2.480358 3.077306 35 H 4.916031 2.739054 2.169165 1.093557 2.154789 36 H 8.130253 5.747205 5.878396 4.951789 5.672673 37 H 8.615744 6.563339 6.822456 6.313256 7.047949 38 H 10.091254 8.353751 8.560444 8.276652 8.864354 39 H 8.625427 7.299658 6.944829 7.075912 7.213836 40 H 6.849679 5.155493 4.630789 4.613402 4.789697 41 H 4.018580 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032418 5.080070 4.700885 5.099365 5.350147 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076310 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533281 7.373755 28 C 6.128309 8.532100 7.909045 11.868543 8.753723 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874460 8.221716 7.968680 12.739383 9.100330 31 C 4.532893 6.859823 6.616176 11.498362 7.771877 32 H 6.759472 7.926046 7.041845 8.887196 7.135301 33 H 5.733875 7.630291 7.224155 11.294918 8.086362 34 H 2.436319 4.187177 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408380 40 H 3.782288 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386217 5.145619 5.014320 9.892368 6.135862 45 H 2.552527 3.923283 3.538360 8.138932 4.486227 46 H 2.767248 4.799251 4.189988 8.574625 5.085814 47 H 2.690992 4.482878 4.394825 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082595 9.038867 7.930663 6.719321 27 C 8.705464 9.614342 9.370983 8.149458 7.063859 28 C 10.088784 10.997925 10.730241 9.486776 8.425435 29 C 10.851016 11.859841 11.718470 10.529494 9.386776 30 C 10.333757 11.442482 11.463918 10.369447 9.137866 31 C 8.979624 10.112090 10.194820 9.152687 7.889559 32 H 7.905820 8.355937 8.091695 7.332457 6.823979 33 H 9.102241 10.066481 10.126410 9.223691 8.166990 34 H 5.112888 6.007114 5.854244 4.737411 3.545494 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287545 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676762 7.403531 6.419224 42 H 11.928305 12.926132 12.755883 11.546301 10.425421 43 H 11.064418 12.225350 12.329759 11.281039 10.016779 44 H 7.100224 8.259285 8.573396 7.796354 6.559619 45 H 5.426196 6.528698 6.830070 6.111426 4.920048 46 H 6.442878 7.429723 7.308381 6.150468 4.920317 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645123 5.637809 6.466833 7.232436 7.238905 33 H 3.156628 3.668864 4.082633 4.086043 3.621160 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217266 37 H 8.342468 9.148841 10.519212 11.167773 10.526088 38 H 10.060712 10.637995 12.023833 12.856382 12.392931 39 H 8.154368 8.188495 9.471608 10.606733 10.588472 40 H 5.900477 6.128612 7.467406 8.477631 8.320650 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324003 3.654302 4.734723 5.439767 5.222878 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005969 4.958744 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.728000 8.554342 5.229405 5.206397 37 H 9.148608 8.359657 9.278997 5.640849 6.817412 38 H 11.046497 9.108827 10.906896 7.030395 8.943286 39 H 9.448907 7.389607 9.498291 5.025230 8.085042 40 H 7.131766 6.464449 7.579310 2.761453 5.629924 41 H 3.369445 5.293488 4.221887 3.170551 4.522595 42 H 3.390731 8.017057 4.853240 6.933336 6.064454 43 H 2.136240 8.028714 4.130997 6.557886 4.576310 44 H 2.806423 5.154479 2.687430 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019868 46 H 4.248286 7.414986 6.252132 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890619 5.742586 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301529 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811197 10.096619 7.340891 5.439284 42 H 11.095206 12.250920 13.927993 11.582131 9.496011 43 H 9.728919 11.173575 13.144594 11.552272 9.241171 44 H 6.036948 7.111100 9.066894 8.311502 6.116877 45 H 4.828998 5.526238 7.347002 6.683750 4.608261 46 H 5.810310 6.879192 8.455287 6.376660 4.040552 47 H 5.373041 6.965504 8.863767 7.540642 5.153423 48 H 6.703481 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057687 4.767559 4.406539 47 H 4.897052 6.874102 5.985670 4.912787 4.822188 48 H 3.556631 5.132394 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583692152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000022 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3522 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000117 -0.000000136 2 9 0.000000192 0.000000582 0.000000313 3 9 0.000000248 0.000000883 0.000000214 4 8 0.000000080 0.000000144 -0.000000054 5 7 0.000000022 -0.000000019 0.000000651 6 7 0.000000080 -0.000000134 0.000000452 7 7 0.000000405 0.000000036 0.000000879 8 7 -0.000000056 -0.000000122 -0.000000335 9 7 -0.000000435 -0.000001286 -0.000000654 10 6 0.000000061 -0.000000057 0.000000622 11 6 0.000000210 0.000000087 0.000000669 12 6 0.000000145 0.000000091 0.000000286 13 6 0.000000039 0.000000268 0.000000081 14 6 0.000000019 0.000000183 -0.000000110 15 6 0.000000003 0.000000460 -0.000000294 16 6 -0.000000039 0.000000011 -0.000000149 17 6 -0.000000206 -0.000000316 -0.000000345 18 6 -0.000000174 -0.000000368 -0.000000251 19 6 -0.000000353 -0.000001128 -0.000000577 20 6 -0.000000191 -0.000000555 -0.000000409 21 6 -0.000000269 -0.000000810 -0.000000374 22 6 -0.000000325 -0.000000986 -0.000000468 23 6 -0.000000290 -0.000000965 -0.000000480 24 6 -0.000000232 -0.000000713 -0.000000461 25 6 -0.000000224 -0.000000476 -0.000000452 26 6 0.000000160 0.000000474 0.000000182 27 6 0.000000154 0.000000583 0.000000178 28 6 0.000000175 0.000000842 0.000000231 29 6 0.000000312 0.000000934 0.000000361 30 6 0.000000259 0.000000871 0.000000397 31 6 0.000000191 0.000000647 0.000000262 32 1 0.000000075 -0.000000273 0.000000704 33 1 0.000000195 0.000000363 0.000000698 34 1 -0.000000042 -0.000000018 0.000000003 35 1 0.000000086 0.000000350 0.000000001 36 1 -0.000000202 -0.000000481 -0.000000384 37 1 -0.000000248 -0.000000858 -0.000000353 38 1 -0.000000358 -0.000001170 -0.000000486 39 1 -0.000000256 -0.000000667 -0.000000535 40 1 -0.000000150 -0.000000344 -0.000000406 41 1 0.000000114 0.000000465 0.000000097 42 1 0.000000326 0.000001137 0.000000412 43 1 0.000000309 0.000000983 0.000000441 44 1 0.000000120 0.000000173 0.000000436 45 1 0.000000053 -0.000000097 0.000000245 46 1 -0.000000011 0.000000357 -0.000000387 47 1 -0.000000013 0.000000424 -0.000000458 48 1 0.000000062 0.000000610 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000027 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= -2.59D-11 DEPred=-1.08D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 0.00246 0.00307 0.00384 0.00477 Eigenvalues --- 0.00811 0.00948 0.01338 0.01474 0.01631 Eigenvalues --- 0.01794 0.01899 0.02039 0.02067 0.02073 Eigenvalues --- 0.02129 0.02142 0.02156 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02260 0.02269 0.02294 0.02405 Eigenvalues --- 0.02453 0.02489 0.03097 0.04529 0.04693 Eigenvalues --- 0.04846 0.05179 0.05484 0.05557 0.05580 Eigenvalues --- 0.05668 0.05995 0.06223 0.06629 0.07165 Eigenvalues --- 0.07374 0.08434 0.08772 0.09781 0.12563 Eigenvalues --- 0.15096 0.15391 0.15834 0.15936 0.15945 Eigenvalues --- 0.15993 0.16001 0.16004 0.16014 0.16021 Eigenvalues --- 0.16029 0.16125 0.16161 0.16920 0.18716 Eigenvalues --- 0.19268 0.19470 0.20744 0.21607 0.22038 Eigenvalues --- 0.22233 0.22529 0.22973 0.23375 0.23696 Eigenvalues --- 0.24066 0.24474 0.24686 0.24815 0.24988 Eigenvalues --- 0.25060 0.25170 0.25787 0.25854 0.26958 Eigenvalues --- 0.27321 0.28746 0.29360 0.29742 0.31027 Eigenvalues --- 0.32527 0.33663 0.34367 0.34448 0.34532 Eigenvalues --- 0.34636 0.34696 0.34775 0.34828 0.35337 Eigenvalues --- 0.35414 0.35453 0.35460 0.35495 0.35511 Eigenvalues --- 0.35717 0.35968 0.35995 0.36522 0.36747 Eigenvalues --- 0.39186 0.40479 0.40980 0.41841 0.42325 Eigenvalues --- 0.43120 0.44060 0.45299 0.45482 0.46516 Eigenvalues --- 0.46706 0.46846 0.46994 0.47525 0.47681 Eigenvalues --- 0.47985 0.48266 0.49417 0.51101 0.52247 Eigenvalues --- 0.52704 0.54101 0.54207 0.56320 0.59224 Eigenvalues --- 0.63150 0.67444 1.26023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.34885810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13915407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.666873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977251 6.694373 2 9 0 -2.005375 10.811610 2.790465 3 9 0 2.380426 9.362859 -0.051221 4 8 0 1.084752 8.431531 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111524 10.935100 5.962652 7 7 0 2.702801 12.624620 4.577915 8 7 0 -0.487057 7.380680 6.491408 9 7 0 3.763377 4.203126 11.978395 10 6 0 3.037983 11.809899 5.611606 11 6 0 1.483567 12.211749 4.279361 12 6 0 -0.111176 10.438714 5.109423 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350910 8.340591 4.375886 15 6 0 -1.363112 7.114368 3.453562 16 6 0 -1.472200 7.893357 5.806946 17 6 0 -2.182725 7.278567 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980401 4.686041 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109193 6.369102 10.064292 22 6 0 0.820804 5.793636 10.914435 23 6 0 2.016787 5.278598 10.393129 24 6 0 2.266429 5.349706 9.015736 25 6 0 1.326851 5.924547 8.174059 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182085 9.293444 1.967005 28 6 0 1.293241 9.720933 0.652485 29 6 0 0.324968 10.502237 0.040649 30 6 0 -0.793886 10.863896 0.784489 31 6 0 -0.902679 10.436145 2.097902 32 1 0 3.987972 11.865129 6.126152 33 1 0 0.841891 12.607219 3.504378 34 1 0 0.914041 7.995904 5.326339 35 1 0 -2.211647 8.972417 4.139678 36 1 0 -2.732901 7.070634 8.958192 37 1 0 -1.018922 6.784528 10.485366 38 1 0 0.632215 5.747651 11.981602 39 1 0 3.191828 4.952230 8.612752 40 1 0 1.515722 5.973355 7.107561 41 1 0 1.958472 8.684674 2.413067 42 1 0 0.446201 10.817710 -0.989489 43 1 0 -1.583708 11.472972 0.358732 44 1 0 -0.939513 11.090528 4.826716 45 1 0 -0.259671 10.114535 6.140911 46 1 0 -0.479555 6.497710 3.633356 47 1 0 -2.255041 6.509371 3.635960 48 1 0 -1.366251 7.421433 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441767 3.897761 5.612011 2.845482 0.000000 6 N 5.920270 5.198738 6.221811 3.090982 1.350321 7 N 7.628561 5.352467 5.672029 4.495777 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350310 12.703094 13.162336 9.025007 10.171306 10 C 7.203508 5.864373 6.203870 4.066305 2.082285 11 C 6.599086 4.043503 5.260653 3.805908 1.346386 12 C 4.088022 3.017384 5.830763 2.422730 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847640 15 C 3.716402 3.810748 5.599401 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262555 17 C 1.715142 6.339956 9.530209 4.984417 5.918962 18 C 2.543650 6.355801 8.782929 4.081287 5.337499 19 C 8.190298 11.585780 12.261004 7.989885 9.170510 20 C 3.983503 7.641128 9.482815 4.759614 6.048884 21 C 4.700519 8.731549 10.839023 6.081970 7.041955 22 C 6.074956 9.958224 11.636898 6.969672 7.953083 23 C 6.765800 10.227048 11.220422 6.775629 8.001834 24 C 6.297190 9.318514 9.916054 5.618720 7.141980 25 C 4.981782 7.998137 8.977040 4.480363 6.117883 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688282 29 C 7.840136 3.617692 2.351920 4.946946 5.164066 30 C 6.926089 2.344010 3.609401 4.797782 4.726218 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985885 6.939518 6.856055 4.792243 3.124365 33 H 6.789754 3.441047 5.053241 4.292455 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225527 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048349 6.842609 37 H 4.424841 8.740822 11.367631 6.583234 7.290761 38 H 6.772131 10.820238 12.685220 7.990775 8.800907 39 H 7.122530 9.759214 9.755842 5.806797 7.471018 40 H 4.925250 7.378628 7.967724 3.632110 5.621588 41 H 6.562391 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133625 43 H 7.366600 2.555099 4.509434 5.767361 5.456929 44 H 4.157033 2.315205 6.148260 3.360971 2.073204 45 H 3.491421 3.841729 6.773303 2.726983 2.042216 46 H 4.211112 4.652775 5.474001 2.623820 5.181773 47 H 3.465803 4.391635 6.574592 3.942371 5.961596 48 H 4.611162 3.471376 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429273 0.000000 9 N 9.178086 11.261149 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946114 0.000000 11 C 2.204004 1.321411 5.667075 11.340666 2.086282 12 C 2.432036 3.602659 3.376795 10.053731 3.471245 13 C 3.301940 4.417501 2.973570 10.018737 4.295436 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939646 3.172838 10.364796 6.787842 16 C 4.703140 6.428530 1.304543 8.894709 5.976555 17 C 6.014580 8.032200 2.306601 7.760989 7.330969 18 C 5.229328 7.360725 1.378566 6.863256 6.534604 19 C 8.242609 10.384626 6.487647 1.162970 9.095872 20 C 5.618645 7.859332 2.462813 5.393771 6.839199 21 C 6.527126 8.782890 3.732503 4.832395 7.702818 22 C 7.254017 9.505564 4.877743 3.510052 8.320534 23 C 7.185688 9.394220 5.090325 2.592351 8.158657 24 C 6.367256 8.532822 4.251914 3.511815 7.342853 25 C 5.532782 7.727643 2.870871 4.834555 6.643154 26 C 4.040228 4.387076 4.430798 11.355584 4.673327 27 C 4.418608 4.497350 5.187959 11.523990 4.802085 28 C 5.508328 5.082053 6.537528 12.838381 5.656924 29 C 6.200749 5.544852 7.212197 13.928792 6.332930 30 C 5.938001 5.451334 6.692971 13.799929 6.235319 31 C 4.926528 4.892788 5.367634 12.579616 5.455469 32 H 2.100652 2.150704 6.345831 9.643935 1.081798 33 H 3.232811 2.148434 6.164833 12.287100 3.146260 34 H 3.236933 5.018447 1.923269 8.170296 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883009 8.920787 3.350368 7.716596 8.183115 37 H 6.890710 9.102521 4.073080 5.635881 8.091129 38 H 8.082434 10.314776 5.836247 3.491381 9.116765 39 H 6.632105 8.682431 4.891999 3.495051 7.487200 40 H 5.126861 7.214401 2.524150 5.648955 6.214531 41 H 4.205638 4.556727 4.930910 10.716224 4.600329 42 H 7.149780 6.273209 8.285407 14.930586 7.160743 43 H 6.734090 6.123884 7.453805 14.712530 7.004729 44 H 3.259346 3.960024 4.091318 10.986354 4.117526 45 H 2.515486 4.185657 2.765595 9.230704 3.745523 46 H 5.641785 6.968400 2.991346 9.638842 6.671274 47 H 6.638333 7.928666 3.469658 10.542122 7.746927 48 H 6.090853 6.953589 4.180228 11.327960 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211724 4.789069 4.819100 3.915589 4.673556 18 C 6.672459 4.387706 4.272789 3.671321 4.347498 19 C 10.377974 8.975828 8.934456 8.921990 9.263420 20 C 7.387288 5.369414 5.286383 4.934340 5.478749 21 C 8.374894 6.411901 6.531474 6.147080 6.769748 22 C 9.255033 7.492897 7.598798 7.345471 7.885331 23 C 9.259108 7.685869 7.634347 7.544826 7.934189 24 C 8.374590 6.841805 6.603043 6.599905 6.872072 25 C 7.397442 5.642483 5.347174 5.237727 5.561894 26 C 3.316195 2.517892 1.524981 2.537841 2.998738 27 C 3.735557 3.585940 2.534092 3.623080 3.665549 28 C 4.403932 4.727779 3.809470 4.770807 4.657942 29 C 4.715025 5.087901 4.353908 5.125970 5.096591 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589949 4.875656 5.919125 34 H 4.381081 2.658090 1.923804 2.480357 3.077308 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130260 5.747210 5.878398 4.951789 5.672670 37 H 8.615781 6.563371 6.822475 6.313263 7.047945 38 H 10.091278 8.353774 8.560457 8.276656 8.864350 39 H 8.625372 7.299634 6.944814 7.075909 7.213844 40 H 6.849621 5.155462 4.630768 4.613397 4.789708 41 H 4.018562 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176810 6.060450 43 H 5.032424 5.080069 4.700885 5.099366 5.350146 44 H 2.725445 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076299 4.224451 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909044 11.868539 8.753722 29 C 6.579228 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739382 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771878 32 H 6.759463 7.926034 7.041829 8.887163 7.135281 33 H 5.733876 7.630302 7.224157 11.294904 8.086359 34 H 2.436318 4.187176 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607433 2.940127 37 H 4.829346 2.742438 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034055 2.686795 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768498 6.907814 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519901 8.782624 8.670870 13.633833 9.877283 44 H 3.386223 5.145630 5.014328 9.892370 6.135868 45 H 2.552526 3.923288 3.538365 8.138935 4.486232 46 H 2.767248 4.799249 4.189988 8.574629 5.085815 47 H 2.690992 4.482874 4.394824 9.432150 5.580343 48 H 3.436270 5.707381 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040300 9.082602 9.038867 7.930654 6.719310 27 C 8.705472 9.614348 9.370981 8.149447 7.063848 28 C 10.088792 10.997931 10.730238 9.486765 8.425423 29 C 10.851024 11.859848 11.718468 10.529484 9.386766 30 C 10.333767 11.442490 11.463917 10.369438 9.137858 31 C 8.979634 10.112098 10.194820 9.152679 7.889550 32 H 7.905822 8.355934 8.091666 7.332403 6.823928 33 H 9.102261 10.066494 10.126399 9.223659 8.166959 34 H 5.112896 6.007121 5.854244 4.737402 3.545482 35 H 6.804309 8.074512 8.404142 7.546730 6.171443 36 H 2.932481 4.252814 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051278 8.676758 7.403519 6.419211 42 H 11.928313 12.926138 12.755881 11.546291 10.425411 43 H 11.064429 12.225359 12.329759 11.281031 10.016771 44 H 7.100246 8.259304 8.573400 7.796344 6.559608 45 H 5.426217 6.528716 6.830074 6.111415 4.920035 46 H 6.442876 7.429721 7.308385 6.150476 4.920325 47 H 6.778480 7.934059 8.088427 7.122535 5.810878 48 H 7.832887 8.935623 8.935811 7.822516 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645134 5.637825 6.466853 7.232456 7.238922 33 H 3.156612 3.668836 4.082604 4.086022 3.621151 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302354 8.315329 9.603056 10.032399 9.217269 37 H 8.342486 9.148856 10.519227 11.167789 10.526106 38 H 10.060724 10.638005 12.023844 12.856393 12.392944 39 H 8.154351 8.188476 9.471590 10.606715 10.588456 40 H 5.900456 6.128590 7.467386 8.477612 8.320632 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008387 4.727611 5.639642 5.960343 5.406270 48 H 2.666760 3.192206 3.928295 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495172 0.000000 33 H 3.120138 4.161997 0.000000 34 H 4.435994 5.005961 4.958727 0.000000 35 H 2.832798 7.123843 4.789519 3.483054 0.000000 36 H 7.857477 8.727987 8.554356 5.229404 5.206396 37 H 9.148627 8.359680 9.279039 5.640864 6.817419 38 H 11.046510 9.108838 10.906923 7.030405 8.943290 39 H 9.448892 7.389532 9.498239 5.025214 8.085037 40 H 7.131748 6.464377 7.579256 2.761427 5.629918 41 H 3.369445 5.293501 4.221856 3.170550 4.522596 42 H 3.390731 8.017080 4.853221 6.933335 6.064456 43 H 2.136241 8.028732 4.130996 6.557885 4.576312 44 H 2.806421 5.154478 2.687440 3.641700 2.564515 45 H 4.106435 4.594265 3.791863 2.555332 3.019863 46 H 4.248284 7.414985 6.252116 2.655727 3.062789 47 H 4.428776 8.594207 6.840472 3.887189 2.514401 48 H 3.065554 7.890625 5.742574 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313404 0.000000 38 H 4.713310 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762316 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811211 10.096629 7.340871 5.439260 42 H 11.095207 12.250937 13.928004 11.582113 9.495992 43 H 9.728923 11.173594 13.144608 11.552257 9.241155 44 H 6.036959 7.111136 9.066921 8.311482 6.116853 45 H 4.829003 5.526274 7.347027 6.683729 4.608232 46 H 5.810308 6.879187 8.455284 6.376671 4.040567 47 H 5.373036 6.965491 8.863758 7.540657 5.153443 48 H 6.703478 8.112981 9.925165 8.087685 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085393 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767561 4.406540 47 H 4.897050 6.874102 5.985670 4.912790 4.822187 48 H 3.556631 5.132393 4.544117 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586236772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000016 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2377 2267. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1103 309. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000074 -0.000000055 -0.000000193 2 9 0.000000206 0.000000557 0.000000315 3 9 0.000000225 0.000000897 0.000000220 4 8 0.000000041 0.000000141 -0.000000090 5 7 0.000000197 0.000000117 0.000000350 6 7 0.000000093 -0.000000149 0.000000694 7 7 -0.000000057 0.000000135 0.000000772 8 7 -0.000000086 -0.000000125 -0.000000198 9 7 -0.000000412 -0.000001285 -0.000000633 10 6 0.000000202 -0.000000323 0.000000601 11 6 0.000000218 0.000000216 0.000000694 12 6 0.000000117 0.000000042 0.000000297 13 6 0.000000121 0.000000269 0.000000137 14 6 0.000000052 0.000000200 -0.000000094 15 6 -0.000000002 0.000000423 -0.000000298 16 6 -0.000000088 -0.000000013 -0.000000208 17 6 -0.000000111 -0.000000357 -0.000000384 18 6 -0.000000131 -0.000000391 -0.000000202 19 6 -0.000000372 -0.000001158 -0.000000594 20 6 -0.000000203 -0.000000537 -0.000000411 21 6 -0.000000250 -0.000000781 -0.000000439 22 6 -0.000000272 -0.000000984 -0.000000480 23 6 -0.000000342 -0.000000915 -0.000000509 24 6 -0.000000315 -0.000000689 -0.000000529 25 6 -0.000000189 -0.000000555 -0.000000379 26 6 0.000000170 0.000000508 0.000000187 27 6 0.000000188 0.000000562 0.000000159 28 6 0.000000221 0.000000800 0.000000237 29 6 0.000000297 0.000000971 0.000000342 30 6 0.000000260 0.000000870 0.000000392 31 6 0.000000132 0.000000670 0.000000258 32 1 0.000000149 -0.000000264 0.000000746 33 1 0.000000283 0.000000298 0.000000798 34 1 -0.000000037 -0.000000029 0.000000017 35 1 0.000000071 0.000000365 -0.000000017 36 1 -0.000000185 -0.000000512 -0.000000346 37 1 -0.000000261 -0.000000813 -0.000000346 38 1 -0.000000349 -0.000001156 -0.000000474 39 1 -0.000000269 -0.000000684 -0.000000520 40 1 -0.000000168 -0.000000352 -0.000000410 41 1 0.000000103 0.000000480 0.000000093 42 1 0.000000332 0.000001130 0.000000411 43 1 0.000000305 0.000000977 0.000000455 44 1 0.000000127 0.000000160 0.000000390 45 1 0.000000018 -0.000000070 0.000000290 46 1 -0.000000011 0.000000367 -0.000000387 47 1 -0.000000014 0.000000428 -0.000000451 48 1 0.000000067 0.000000615 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000444 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 0.000000030 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= 3.27D-11 DEPred=-6.67D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00228 0.00252 0.00296 0.00384 0.00439 Eigenvalues --- 0.00810 0.00949 0.01337 0.01468 0.01631 Eigenvalues --- 0.01794 0.01899 0.02039 0.02067 0.02072 Eigenvalues --- 0.02129 0.02143 0.02154 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02260 0.02268 0.02295 0.02404 Eigenvalues --- 0.02455 0.02489 0.03098 0.04526 0.04695 Eigenvalues --- 0.04829 0.05178 0.05482 0.05557 0.05585 Eigenvalues --- 0.05717 0.06016 0.06206 0.06635 0.07240 Eigenvalues --- 0.07387 0.08431 0.08758 0.09783 0.12541 Eigenvalues --- 0.15090 0.15382 0.15839 0.15931 0.15939 Eigenvalues --- 0.15993 0.16001 0.16004 0.16014 0.16021 Eigenvalues --- 0.16029 0.16128 0.16158 0.16903 0.18739 Eigenvalues --- 0.19260 0.19373 0.20733 0.21599 0.22041 Eigenvalues --- 0.22268 0.22540 0.22974 0.23368 0.23696 Eigenvalues --- 0.24062 0.24479 0.24660 0.24815 0.24986 Eigenvalues --- 0.25058 0.25171 0.25785 0.25854 0.26944 Eigenvalues --- 0.27302 0.28714 0.29362 0.29738 0.31031 Eigenvalues --- 0.32528 0.33646 0.34355 0.34448 0.34530 Eigenvalues --- 0.34628 0.34697 0.34780 0.34816 0.35338 Eigenvalues --- 0.35414 0.35453 0.35460 0.35494 0.35511 Eigenvalues --- 0.35717 0.35968 0.35995 0.36503 0.36758 Eigenvalues --- 0.39184 0.40482 0.40954 0.41836 0.42320 Eigenvalues --- 0.43117 0.44061 0.45285 0.45482 0.46503 Eigenvalues --- 0.46717 0.46848 0.47024 0.47513 0.47663 Eigenvalues --- 0.47974 0.48239 0.49380 0.51102 0.52173 Eigenvalues --- 0.52771 0.54106 0.54215 0.56345 0.59229 Eigenvalues --- 0.63110 0.67375 1.26016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.49131961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27798595D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 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D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 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=-6.103963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977251 6.694371 2 9 0 -2.005373 10.811606 2.790466 3 9 0 2.380433 9.362867 -0.051218 4 8 0 1.084755 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111530 10.935101 5.962639 7 7 0 2.702781 12.624642 4.577916 8 7 0 -0.487056 7.380675 6.491406 9 7 0 3.763370 4.203117 11.978397 10 6 0 3.037979 11.809910 5.611594 11 6 0 1.483547 12.211765 4.279369 12 6 0 -0.111176 10.438710 5.109425 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363105 7.114364 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278568 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109182 6.369126 10.064295 22 6 0 0.820814 5.793658 10.914438 23 6 0 2.016783 5.278592 10.393129 24 6 0 2.266414 5.349674 9.015734 25 6 0 1.326838 5.924518 8.174056 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865141 6.126131 33 1 0 0.841861 12.607240 3.504397 34 1 0 0.914044 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732899 7.070635 8.958192 37 1 0 -1.018900 6.784575 10.485370 38 1 0 0.632234 5.747694 11.981608 39 1 0 3.191802 4.952177 8.612747 40 1 0 1.515700 5.973307 7.107555 41 1 0 1.958477 8.684679 2.413069 42 1 0 0.446206 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358734 44 1 0 -0.939516 11.090520 4.826721 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479548 6.497707 3.633356 47 1 0 -2.255033 6.509366 3.635957 48 1 0 -1.366242 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441764 3.897757 5.612008 2.845487 0.000000 6 N 5.920275 5.198733 6.221793 3.090978 1.350321 7 N 7.628556 5.352457 5.672034 4.495791 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376027 9 N 9.350309 12.703094 13.162340 9.025008 10.171315 10 C 7.203511 5.864365 6.203856 4.066309 2.082285 11 C 6.599078 4.043494 5.260666 3.805923 1.346386 12 C 4.088017 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984416 5.918961 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190297 11.585780 12.261008 7.989886 9.170519 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731538 10.839017 6.081962 7.041941 22 C 6.074956 9.958215 11.636894 6.969665 7.953073 23 C 6.765799 10.227046 11.220426 6.775630 8.001842 24 C 6.297188 9.318520 9.916065 5.618730 7.142006 25 C 4.981781 7.998143 8.977051 4.480374 6.117909 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985891 6.939510 6.856034 4.792245 3.124365 33 H 6.789740 3.441038 5.053272 4.292475 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290316 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048348 6.842607 37 H 4.424842 8.740804 11.367619 6.583219 7.290730 38 H 6.772132 10.820225 12.685211 7.990764 8.800886 39 H 7.122528 9.759226 9.755860 5.806814 7.471057 40 H 4.925247 7.378642 7.967743 3.632135 5.621633 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366597 2.555098 4.509434 5.767361 5.456923 44 H 4.157021 2.315206 6.148263 3.360971 2.073203 45 H 3.491418 3.841731 6.773302 2.726982 2.042217 46 H 4.211115 4.652776 5.474004 2.623818 5.181775 47 H 3.465809 4.391635 6.574593 3.942369 5.961596 48 H 4.611165 3.471377 4.882540 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178100 11.261174 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946139 0.000000 11 C 2.204004 1.321411 5.667082 11.340683 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301936 4.417505 2.973570 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014588 8.032200 2.306602 7.760988 7.330975 18 C 5.229337 7.360731 1.378566 6.863255 6.534615 19 C 8.242624 10.384650 6.487646 1.162970 9.095895 20 C 5.618656 7.859343 2.462813 5.393771 6.839213 21 C 6.527118 8.782879 3.732500 4.832395 7.702811 22 C 7.254013 9.505559 4.877741 3.510052 8.320533 23 C 7.185702 9.394240 5.090325 2.592351 8.158679 24 C 6.367289 8.532865 4.251916 3.511815 7.342896 25 C 5.532816 7.727684 2.870873 4.834555 6.643196 26 C 4.040218 4.387077 4.430798 11.355585 4.673319 27 C 4.418593 4.497356 5.187960 11.523992 4.802075 28 C 5.508311 5.082054 6.537529 12.838384 5.656911 29 C 6.200734 5.544848 7.212198 13.928794 6.332915 30 C 5.937989 5.451326 6.692971 13.799930 6.235306 31 C 4.926518 4.892782 5.367634 12.579617 5.455458 32 H 2.100652 2.150704 6.345844 9.643966 1.081798 33 H 3.232811 2.148434 6.164837 12.287114 3.146260 34 H 3.236935 5.018461 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883017 8.920786 3.350368 7.716593 8.183121 37 H 6.890686 9.102489 4.073075 5.635882 8.091103 38 H 8.082419 10.314758 5.836245 3.491381 9.116751 39 H 6.632152 8.682495 4.892002 3.495051 7.487261 40 H 5.126914 7.214464 2.524155 5.648955 6.214594 41 H 4.205624 4.556738 4.930911 10.716227 4.600321 42 H 7.149764 6.273204 8.285407 14.930589 7.160726 43 H 6.734079 6.123872 7.453804 14.712531 7.004716 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515491 4.185657 2.765594 9.230701 3.745526 46 H 5.641782 6.968409 2.991344 9.638838 6.671276 47 H 6.638333 7.928670 3.469657 10.542119 7.746928 48 H 6.090847 6.953592 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481359 17 C 7.211719 4.789063 4.819098 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377989 8.975827 8.934456 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374879 6.411884 6.531464 6.147077 6.769750 22 C 9.255024 7.492883 7.598790 7.345468 7.885332 23 C 9.259120 7.685868 7.634347 7.544825 7.934187 24 C 8.374624 6.841817 6.603051 6.599906 6.872067 25 C 7.397474 5.642497 5.347183 5.237729 5.561888 26 C 3.316201 2.517892 1.524981 2.537841 2.998739 27 C 3.735569 3.585939 2.534092 3.623080 3.665551 28 C 4.403942 4.727779 3.809470 4.770807 4.657944 29 C 4.715029 5.087901 4.353908 5.125970 5.096593 30 C 4.383789 4.399083 3.851565 4.424418 4.637558 31 C 3.688589 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457736 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589959 4.875659 5.919134 34 H 4.381095 2.658090 1.923804 2.480358 3.077306 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130254 5.747205 5.878396 4.951789 5.672673 37 H 8.615747 6.563341 6.822458 6.313257 7.047949 38 H 10.091256 8.353753 8.560445 8.276652 8.864353 39 H 8.625423 7.299656 6.944828 7.075912 7.213837 40 H 6.849675 5.155490 4.630788 4.613402 4.789698 41 H 4.018579 3.824974 2.724823 3.863039 3.818562 42 H 5.547998 6.136044 5.437770 6.176810 6.060452 43 H 5.032418 5.080070 4.700885 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076309 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874460 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616176 11.498362 7.771877 32 H 6.759471 7.926045 7.041843 8.887193 7.135300 33 H 5.733875 7.630291 7.224155 11.294917 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519900 8.782621 8.670868 13.633833 9.877281 44 H 3.386217 5.145620 5.014320 9.892368 6.135862 45 H 2.552527 3.923283 3.538360 8.138932 4.486228 46 H 2.767248 4.799251 4.189988 8.574626 5.085814 47 H 2.690992 4.482877 4.394825 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930662 6.719320 27 C 8.705465 9.614342 9.370983 8.149457 7.063858 28 C 10.088785 10.997925 10.730240 9.486775 8.425434 29 C 10.851017 11.859842 11.718470 10.529493 9.386775 30 C 10.333758 11.442482 11.463918 10.369446 9.137866 31 C 8.979625 10.112090 10.194820 9.152686 7.889558 32 H 7.905820 8.355937 8.091693 7.332453 6.823975 33 H 9.102242 10.066482 10.126409 9.223689 8.166988 34 H 5.112888 6.007115 5.854244 4.737410 3.545493 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676761 7.403530 6.419223 42 H 11.928306 12.926132 12.755882 11.546300 10.425420 43 H 11.064419 12.225351 12.329759 11.281038 10.016778 44 H 7.100226 8.259287 8.573396 7.796353 6.559618 45 H 5.426198 6.528699 6.830071 6.111426 4.920047 46 H 6.442878 7.429723 7.308382 6.150469 4.920318 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466834 7.232437 7.238906 33 H 3.156627 3.668862 4.082631 4.086041 3.621159 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302353 8.315329 9.603056 10.032398 9.217267 37 H 8.342470 9.148842 10.519213 11.167774 10.526089 38 H 10.060713 10.637995 12.023834 12.856382 12.392932 39 H 8.154366 8.188494 9.471607 10.606731 10.588471 40 H 5.900475 6.128610 7.467405 8.477630 8.320648 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654302 4.734722 5.439767 5.222877 47 H 4.008387 4.727613 5.639643 5.960344 5.406270 48 H 2.666761 3.192207 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435994 5.005969 4.958742 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.727999 8.554343 5.229404 5.206397 37 H 9.148609 8.359658 9.279000 5.640850 6.817413 38 H 11.046498 9.108828 10.906898 7.030396 8.943286 39 H 9.448906 7.389602 9.498287 5.025228 8.085041 40 H 7.131765 6.464444 7.579306 2.761451 5.629924 41 H 3.369445 5.293488 4.221885 3.170551 4.522595 42 H 3.390731 8.017058 4.853239 6.933336 6.064454 43 H 2.136240 8.028715 4.130996 6.557886 4.576310 44 H 2.806423 5.154479 2.687431 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019867 46 H 4.248285 7.414985 6.252131 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890620 5.742585 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313416 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762308 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811198 10.096620 7.340890 5.439282 42 H 11.095207 12.250922 13.927993 11.582129 9.496009 43 H 9.728920 11.173577 13.144595 11.552271 9.241170 44 H 6.036949 7.111103 9.066896 8.311501 6.116876 45 H 4.828998 5.526241 7.347003 6.683748 4.608259 46 H 5.810311 6.879192 8.455287 6.376661 4.040553 47 H 5.373041 6.965503 8.863766 7.540643 5.153425 48 H 6.703481 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057686 4.767559 4.406539 47 H 4.897052 6.874103 5.985670 4.912787 4.822188 48 H 3.556632 5.132394 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583976799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000015 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2438 612. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000106 -0.000000180 2 9 0.000000207 0.000000574 0.000000307 3 9 0.000000245 0.000000883 0.000000214 4 8 0.000000057 0.000000150 -0.000000029 5 7 0.000000087 0.000000047 0.000000589 6 7 0.000000073 -0.000000139 0.000000449 7 7 0.000000306 0.000000079 0.000000767 8 7 -0.000000078 -0.000000131 -0.000000294 9 7 -0.000000392 -0.000001312 -0.000000616 10 6 0.000000064 -0.000000141 0.000000724 11 6 0.000000198 0.000000078 0.000000692 12 6 0.000000128 0.000000082 0.000000302 13 6 0.000000050 0.000000266 0.000000088 14 6 0.000000020 0.000000216 -0.000000101 15 6 0.000000010 0.000000447 -0.000000301 16 6 -0.000000046 0.000000015 -0.000000157 17 6 -0.000000177 -0.000000329 -0.000000334 18 6 -0.000000154 -0.000000364 -0.000000280 19 6 -0.000000562 -0.000001002 -0.000000762 20 6 -0.000000200 -0.000000552 -0.000000420 21 6 -0.000000241 -0.000000829 -0.000000324 22 6 -0.000000189 -0.000001049 -0.000000511 23 6 -0.000000240 -0.000000990 -0.000000446 24 6 -0.000000260 -0.000000719 -0.000000321 25 6 -0.000000166 -0.000000516 -0.000000423 26 6 0.000000157 0.000000475 0.000000184 27 6 0.000000151 0.000000582 0.000000182 28 6 0.000000199 0.000000825 0.000000242 29 6 0.000000299 0.000000944 0.000000347 30 6 0.000000252 0.000000874 0.000000396 31 6 0.000000181 0.000000650 0.000000287 32 1 0.000000108 -0.000000261 0.000000715 33 1 0.000000229 0.000000342 0.000000723 34 1 -0.000000029 -0.000000013 -0.000000026 35 1 0.000000082 0.000000344 -0.000000004 36 1 -0.000000205 -0.000000486 -0.000000368 37 1 -0.000000271 -0.000000851 -0.000000358 38 1 -0.000000373 -0.000001168 -0.000000519 39 1 -0.000000286 -0.000000640 -0.000000536 40 1 -0.000000156 -0.000000328 -0.000000415 41 1 0.000000113 0.000000468 0.000000091 42 1 0.000000327 0.000001137 0.000000409 43 1 0.000000311 0.000000982 0.000000444 44 1 0.000000122 0.000000171 0.000000428 45 1 0.000000051 -0.000000097 0.000000242 46 1 -0.000000015 0.000000357 -0.000000388 47 1 -0.000000016 0.000000425 -0.000000455 48 1 0.000000062 0.000000610 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001312 RMS 0.000000444 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 0.000000034 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= -2.64D-11 DEPred=-6.10D-12 R= 4.32D+00 Trust test= 4.32D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00201 0.00246 0.00310 0.00381 0.00497 Eigenvalues --- 0.00811 0.00946 0.01335 0.01478 0.01631 Eigenvalues --- 0.01794 0.01899 0.02039 0.02067 0.02073 Eigenvalues --- 0.02129 0.02141 0.02156 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02260 0.02272 0.02293 0.02406 Eigenvalues --- 0.02453 0.02489 0.03096 0.04533 0.04696 Eigenvalues --- 0.04862 0.05181 0.05486 0.05559 0.05574 Eigenvalues --- 0.05657 0.05993 0.06226 0.06625 0.07142 Eigenvalues --- 0.07398 0.08434 0.08776 0.09782 0.12571 Eigenvalues --- 0.15104 0.15404 0.15821 0.15939 0.15946 Eigenvalues --- 0.15993 0.16001 0.16005 0.16015 0.16021 Eigenvalues --- 0.16029 0.16126 0.16167 0.16928 0.18708 Eigenvalues --- 0.19275 0.19492 0.20790 0.21616 0.22037 Eigenvalues --- 0.22203 0.22528 0.22978 0.23380 0.23697 Eigenvalues --- 0.24063 0.24486 0.24687 0.24817 0.24991 Eigenvalues --- 0.25061 0.25171 0.25799 0.25861 0.26969 Eigenvalues --- 0.27315 0.28712 0.29363 0.29750 0.31037 Eigenvalues --- 0.32529 0.33665 0.34377 0.34448 0.34531 Eigenvalues --- 0.34644 0.34696 0.34784 0.34832 0.35339 Eigenvalues --- 0.35414 0.35450 0.35459 0.35495 0.35512 Eigenvalues --- 0.35717 0.35969 0.35999 0.36526 0.36765 Eigenvalues --- 0.39167 0.40521 0.40877 0.41794 0.42331 Eigenvalues --- 0.43139 0.44050 0.45326 0.45592 0.46525 Eigenvalues --- 0.46715 0.46845 0.47039 0.47512 0.47659 Eigenvalues --- 0.47974 0.48251 0.49434 0.51098 0.52270 Eigenvalues --- 0.52778 0.54127 0.54241 0.56334 0.59253 Eigenvalues --- 0.63171 0.67484 1.25995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.32062146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01474873D-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 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15930 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 -0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.26254 0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11217 0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03941 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56874 -0.00000 0.00000 -0.00001 -0.00001 -1.56875 D15 2.56798 -0.00000 0.00000 -0.00002 -0.00002 2.56796 D16 0.52850 -0.00000 0.00000 -0.00002 -0.00002 0.52848 D17 1.53702 -0.00000 0.00000 -0.00002 -0.00002 1.53700 D18 -0.60945 -0.00000 0.00000 -0.00002 -0.00002 -0.60947 D19 -2.64893 -0.00000 0.00000 -0.00002 -0.00002 -2.64895 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91560 -0.00000 0.00000 -0.00001 -0.00001 0.91560 D31 3.03151 -0.00000 0.00000 -0.00001 -0.00001 3.03150 D32 -1.13778 -0.00000 0.00000 -0.00001 -0.00001 -1.13779 D33 3.04617 -0.00000 0.00000 -0.00001 -0.00001 3.04616 D34 -1.12112 -0.00000 0.00000 -0.00000 -0.00000 -1.12112 D35 0.99278 -0.00000 0.00000 -0.00000 -0.00000 0.99277 D36 -1.14974 -0.00000 0.00000 -0.00000 -0.00000 -1.14974 D37 0.96617 -0.00000 0.00000 -0.00000 -0.00000 0.96616 D38 3.08006 -0.00000 0.00000 -0.00000 -0.00000 3.08006 D39 -1.05278 0.00000 0.00000 -0.00000 -0.00000 -1.05279 D40 1.07699 -0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D42 3.11901 -0.00000 0.00000 -0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00000 -0.00000 -1.03440 D44 1.02945 0.00000 0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 -0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D47 -1.07753 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0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11619 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.127140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977253 6.694374 2 9 0 -2.005374 10.811612 2.790466 3 9 0 2.380423 9.362855 -0.051223 4 8 0 1.084752 8.431533 4.468649 5 7 0 1.112912 11.206999 5.095351 6 7 0 2.111524 10.935104 5.962654 7 7 0 2.702806 12.624616 4.577910 8 7 0 -0.487057 7.380682 6.491409 9 7 0 3.763376 4.203124 11.978395 10 6 0 3.037984 11.809900 5.611607 11 6 0 1.483573 12.211745 4.279355 12 6 0 -0.111175 10.438717 5.109423 13 6 0 -0.054420 9.196623 4.176824 14 6 0 -1.350910 8.340593 4.375888 15 6 0 -1.363113 7.114369 3.453564 16 6 0 -1.472200 7.893359 5.806947 17 6 0 -2.182725 7.278568 8.051758 18 6 0 -0.862547 7.032627 7.771374 19 6 0 2.980400 4.686040 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109199 6.369089 10.064292 22 6 0 0.820798 5.793622 10.914433 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266434 5.349717 9.015738 25 6 0 1.326856 5.924559 8.174062 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182084 9.293442 1.967004 28 6 0 1.293238 9.720930 0.652483 29 6 0 0.324965 10.502234 0.040647 30 6 0 -0.793887 10.863895 0.784488 31 6 0 -0.902680 10.436145 2.097902 32 1 0 3.987972 11.865131 6.126154 33 1 0 0.841899 12.607212 3.504368 34 1 0 0.914041 7.995906 5.326339 35 1 0 -2.211647 8.972419 4.139680 36 1 0 -2.732901 7.070636 8.958193 37 1 0 -1.018933 6.784505 10.485365 38 1 0 0.632204 5.747627 11.981599 39 1 0 3.191838 4.952251 8.612755 40 1 0 1.515732 5.973377 7.107565 41 1 0 1.958470 8.684672 2.413066 42 1 0 0.446198 10.817706 -0.989491 43 1 0 -1.583709 11.472972 0.358732 44 1 0 -0.939512 11.090530 4.826716 45 1 0 -0.259670 10.114538 6.140910 46 1 0 -0.479557 6.497711 3.633359 47 1 0 -2.255042 6.509373 3.635963 48 1 0 -1.366252 7.421434 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717248 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441769 3.897761 5.612012 2.845481 0.000000 6 N 5.920269 5.198738 6.221817 3.090984 1.350321 7 N 7.628562 5.352467 5.672027 4.495774 2.192064 8 N 2.556261 5.270062 7.413332 2.768832 4.376023 9 N 9.350310 12.703095 13.162336 9.025007 10.171308 10 C 7.203508 5.864374 6.203875 4.066304 2.082285 11 C 6.599088 4.043503 5.260649 3.805903 1.346386 12 C 4.088023 3.017383 5.830764 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007960 5.879386 2.439124 3.847640 15 C 3.716401 3.810748 5.599400 2.959284 5.057251 16 C 1.738193 4.230796 7.163817 2.935758 4.262556 17 C 1.715142 6.339957 9.530209 4.984417 5.918964 18 C 2.543650 6.355802 8.782929 4.081287 5.337501 19 C 8.190297 11.585781 12.261005 7.989885 9.170512 20 C 3.983503 7.641129 9.482815 4.759615 6.048887 21 C 4.700519 8.731554 10.839026 6.081975 7.041967 22 C 6.074956 9.958229 11.636902 6.969676 7.953093 23 C 6.765800 10.227049 11.220423 6.775630 8.001837 24 C 6.297191 9.318512 9.916051 5.618717 7.141974 25 C 4.981783 7.998134 8.977037 4.480359 6.117875 26 C 5.265521 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840136 3.617692 2.351920 4.946946 5.164067 30 C 6.926089 2.344010 3.609401 4.797782 4.726219 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985884 6.939519 6.856063 4.792244 3.124366 33 H 6.789757 3.441047 5.053231 4.292448 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225527 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048349 6.842611 37 H 4.424841 8.740831 11.367638 6.583241 7.290779 38 H 6.772131 10.820245 12.685226 7.990781 8.800922 39 H 7.122531 9.759209 9.755836 5.806791 7.471006 40 H 4.925251 7.378621 7.967716 3.632101 5.621572 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133625 43 H 7.366600 2.555099 4.509434 5.767361 5.456929 44 H 4.157034 2.315205 6.148261 3.360971 2.073204 45 H 3.491422 3.841728 6.773303 2.726983 2.042216 46 H 4.211111 4.652776 5.474000 2.623821 5.181773 47 H 3.465802 4.391635 6.574590 3.942371 5.961596 48 H 4.611161 3.471377 4.882537 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429273 0.000000 9 N 9.178088 11.261150 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946116 0.000000 11 C 2.204004 1.321411 5.667075 11.340668 2.086282 12 C 2.432035 3.602659 3.376796 10.053733 3.471245 13 C 3.301941 4.417499 2.973570 10.018738 4.295437 14 C 4.608445 5.901380 2.478528 10.053491 5.729353 15 C 5.741659 6.939644 3.172838 10.364795 6.787843 16 C 4.703140 6.428530 1.304543 8.894709 5.976555 17 C 6.014581 8.032202 2.306601 7.760989 7.330970 18 C 5.229329 7.360726 1.378566 6.863256 6.534605 19 C 8.242612 10.384627 6.487647 1.162970 9.095873 20 C 5.618647 7.859333 2.462813 5.393771 6.839200 21 C 6.527138 8.782902 3.732504 4.832394 7.702830 22 C 7.254028 9.505575 4.877744 3.510052 8.320546 23 C 7.185691 9.394221 5.090325 2.592351 8.158659 24 C 6.367249 8.532812 4.251913 3.511815 7.342844 25 C 5.532774 7.727633 2.870870 4.834555 6.643145 26 C 4.040231 4.387075 4.430798 11.355585 4.673329 27 C 4.418612 4.497349 5.187959 11.523990 4.802089 28 C 5.508333 5.082051 6.537528 12.838382 5.656929 29 C 6.200753 5.544852 7.212198 13.928793 6.332934 30 C 5.938003 5.451334 6.692971 13.799930 6.235321 31 C 4.926529 4.892788 5.367635 12.579617 5.455470 32 H 2.100652 2.150704 6.345831 9.643936 1.081798 33 H 3.232811 2.148434 6.164832 12.287101 3.146260 34 H 3.236935 5.018444 1.923269 8.170297 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883009 8.920789 3.350368 7.716597 8.183115 37 H 6.890729 9.102541 4.073083 5.635880 8.091149 38 H 8.082450 10.314794 5.836249 3.491381 9.116783 39 H 6.632091 8.682413 4.891998 3.495051 7.487183 40 H 5.126844 7.214380 2.524147 5.648954 6.214511 41 H 4.205644 4.556724 4.930910 10.716225 4.600332 42 H 7.149784 6.273209 8.285407 14.930587 7.160747 43 H 6.734092 6.123884 7.453805 14.712531 7.004731 44 H 3.259345 3.960026 4.091320 10.986357 4.117526 45 H 2.515484 4.185657 2.765596 9.230706 3.745522 46 H 5.641788 6.968398 2.991345 9.638840 6.671275 47 H 6.638334 7.928664 3.469658 10.542121 7.746927 48 H 6.090855 6.953587 4.180228 11.327959 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798899 2.545023 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211727 4.789071 4.819101 3.915589 4.673555 18 C 6.672461 4.387709 4.272790 3.671321 4.347497 19 C 10.377975 8.975830 8.934456 8.921990 9.263419 20 C 7.387290 5.369417 5.286384 4.934340 5.478748 21 C 8.374906 6.411911 6.531479 6.147082 6.769746 22 C 9.255044 7.492905 7.598803 7.345472 7.885329 23 C 9.259109 7.685871 7.634349 7.544826 7.934188 24 C 8.374582 6.841801 6.603040 6.599904 6.872073 25 C 7.397433 5.642479 5.347171 5.237726 5.561895 26 C 3.316192 2.517892 1.524981 2.537841 2.998738 27 C 3.735553 3.585940 2.534092 3.623079 3.665548 28 C 4.403928 4.727780 3.809470 4.770807 4.657941 29 C 4.715023 5.087901 4.353908 5.125969 5.096591 30 C 4.383790 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113798 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221279 6.632456 7.638493 33 H 1.081084 2.861280 3.589945 4.875654 5.919120 34 H 4.381078 2.658090 1.923804 2.480357 3.077307 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130263 5.747212 5.878398 4.951788 5.672669 37 H 8.615802 6.563387 6.822484 6.313266 7.047942 38 H 10.091294 8.353786 8.560464 8.276658 8.864348 39 H 8.625357 7.299625 6.944808 7.075907 7.213846 40 H 6.849602 5.155450 4.630760 4.613395 4.789711 41 H 4.018557 3.824976 2.724823 3.863037 3.818560 42 H 5.547993 6.136044 5.437770 6.176810 6.060449 43 H 5.032423 5.080069 4.700885 5.099366 5.350146 44 H 2.725448 1.091295 2.189207 2.816851 4.227865 45 H 3.301903 1.091380 2.177688 2.730017 4.176174 46 H 6.076296 4.224452 2.785718 2.169520 1.092367 47 H 6.848959 4.712429 3.515193 2.172167 1.093082 48 H 5.880665 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722939 3.029349 2.503056 3.718134 1.402963 22 C 5.979394 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544712 4.944163 3.764459 2.453139 2.424959 25 C 4.161024 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299709 6.767794 27 C 4.873460 7.239191 6.556105 10.533278 7.373755 28 C 6.128308 8.532100 7.909045 11.868540 8.753722 29 C 6.579228 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221719 7.968682 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498362 7.771879 32 H 6.759463 7.926034 7.041830 8.887165 7.135282 33 H 5.733876 7.630305 7.224159 11.294905 8.086361 34 H 2.436318 4.187176 3.172123 7.107404 3.783535 35 H 2.119182 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829348 2.742435 2.729793 4.583557 2.162950 38 H 6.867242 5.070627 4.648817 2.674285 3.408243 39 H 6.186753 5.883230 4.633996 2.675818 3.408380 40 H 3.782285 4.034057 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632881 13.936942 10.622503 43 H 6.519901 8.782625 8.670871 13.633834 9.877284 44 H 3.386224 5.145633 5.014331 9.892373 6.135871 45 H 2.552527 3.923290 3.538367 8.138937 4.486235 46 H 2.767248 4.799248 4.189987 8.574627 5.085814 47 H 2.690991 4.482872 4.394822 9.432149 5.580342 48 H 3.436270 5.707380 5.404079 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040305 9.082607 9.038868 7.930651 6.719307 27 C 8.705476 9.614352 9.370982 8.149444 7.063844 28 C 10.088796 10.997935 10.730239 9.486762 8.425420 29 C 10.851029 11.859852 11.718469 10.529482 9.386763 30 C 10.333771 11.442494 11.463918 10.369436 9.137855 31 C 8.979639 10.112103 10.194821 9.152677 7.889547 32 H 7.905834 8.355945 8.091667 7.332394 6.823918 33 H 9.102273 10.066505 10.126401 9.223651 8.166950 34 H 5.112900 6.007125 5.854245 4.737399 3.545479 35 H 6.804311 8.074513 8.404142 7.546730 6.171442 36 H 2.932479 4.252813 5.275413 5.287554 4.290686 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257023 9.051282 8.676759 7.403516 6.419208 42 H 11.928318 12.926142 12.755882 11.546288 10.425408 43 H 11.064434 12.225363 12.329760 11.281029 10.016769 44 H 7.100256 8.259312 8.573403 7.796341 6.559604 45 H 5.426228 6.528725 6.830077 6.111411 4.920029 46 H 6.442873 7.429718 7.308383 6.150477 4.920327 47 H 6.778476 7.934055 8.088425 7.122537 5.810881 48 H 7.832885 8.935622 8.935811 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645137 5.637830 6.466859 7.232461 7.238925 33 H 3.156605 3.668826 4.082595 4.086015 3.621146 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104271 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342494 9.148864 10.519234 11.167797 10.526114 38 H 10.060731 10.638011 12.023850 12.856399 12.392951 39 H 8.154345 8.188470 9.471584 10.606709 10.588451 40 H 5.900449 6.128582 7.467378 8.477606 8.320626 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654298 4.734719 5.439764 5.222876 47 H 4.008386 4.727610 5.639640 5.960342 5.406269 48 H 2.666759 3.192205 3.928294 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495174 0.000000 33 H 3.120134 4.161997 0.000000 34 H 4.435994 5.005962 4.958722 0.000000 35 H 2.832798 7.123843 4.789518 3.483054 0.000000 36 H 7.857477 8.727987 8.554360 5.229405 5.206395 37 H 9.148635 8.359699 9.279059 5.640871 6.817423 38 H 11.046517 9.108856 10.906939 7.030411 8.943292 39 H 9.448887 7.389514 9.498224 5.025208 8.085035 40 H 7.131742 6.464356 7.579238 2.761417 5.629916 41 H 3.369445 5.293507 4.221847 3.170550 4.522595 42 H 3.390731 8.017086 4.853213 6.933335 6.064455 43 H 2.136241 8.028735 4.130993 6.557885 4.576313 44 H 2.806421 5.154478 2.687443 3.641700 2.564516 45 H 4.106435 4.594263 3.791864 2.555332 3.019863 46 H 4.248284 7.414987 6.252110 2.655727 3.062789 47 H 4.428776 8.594208 6.840468 3.887189 2.514401 48 H 3.065554 7.890627 5.742568 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313398 0.000000 38 H 4.713308 2.457659 0.000000 39 H 6.301540 4.959275 4.305050 0.000000 40 H 4.762320 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811218 10.096635 7.340865 5.439251 42 H 11.095207 12.250944 13.928010 11.582107 9.495986 43 H 9.728923 11.173602 13.144614 11.552252 9.241149 44 H 6.036961 7.111151 9.066932 8.311474 6.116842 45 H 4.829005 5.526290 7.347040 6.683720 4.608220 46 H 5.810307 6.879184 8.455280 6.376673 4.040571 47 H 5.373034 6.965484 8.863752 7.540662 5.153450 48 H 6.703477 8.112979 9.925163 8.087686 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085393 1.772528 0.000000 46 H 3.495123 6.394538 6.057685 4.767562 4.406540 47 H 4.897049 6.874101 5.985670 4.912791 4.822187 48 H 3.556630 5.132392 4.544117 4.416971 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586150881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000025 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2407. 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 3.11D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000070 -0.000000060 -0.000000124 2 9 0.000000175 0.000000564 0.000000326 3 9 0.000000220 0.000000904 0.000000214 4 8 0.000000088 0.000000135 -0.000000214 5 7 0.000000062 -0.000000046 0.000000338 6 7 0.000000119 -0.000000018 0.000000765 7 7 0.000000021 0.000000139 0.000000944 8 7 -0.000000099 -0.000000067 -0.000000296 9 7 -0.000000470 -0.000001237 -0.000000687 10 6 0.000000265 -0.000000338 0.000000421 11 6 0.000000265 0.000000233 0.000000754 12 6 0.000000156 0.000000009 0.000000275 13 6 0.000000115 0.000000350 0.000000141 14 6 0.000000071 0.000000148 -0.000000104 15 6 -0.000000005 0.000000421 -0.000000278 16 6 -0.000000033 -0.000000078 -0.000000196 17 6 -0.000000180 -0.000000350 -0.000000405 18 6 -0.000000168 -0.000000389 -0.000000142 19 6 -0.000000180 -0.000001296 -0.000000425 20 6 -0.000000189 -0.000000543 -0.000000367 21 6 -0.000000294 -0.000000751 -0.000000492 22 6 -0.000000348 -0.000000946 -0.000000475 23 6 -0.000000383 -0.000000890 -0.000000485 24 6 -0.000000323 -0.000000668 -0.000000660 25 6 -0.000000213 -0.000000543 -0.000000417 26 6 0.000000192 0.000000504 0.000000196 27 6 0.000000200 0.000000557 0.000000144 28 6 0.000000177 0.000000812 0.000000241 29 6 0.000000326 0.000000969 0.000000351 30 6 0.000000281 0.000000861 0.000000378 31 6 0.000000128 0.000000673 0.000000221 32 1 0.000000098 -0.000000267 0.000000720 33 1 0.000000233 0.000000320 0.000000742 34 1 -0.000000060 -0.000000077 0.000000139 35 1 0.000000068 0.000000386 -0.000000020 36 1 -0.000000158 -0.000000522 -0.000000355 37 1 -0.000000243 -0.000000809 -0.000000349 38 1 -0.000000341 -0.000001157 -0.000000441 39 1 -0.000000236 -0.000000705 -0.000000521 40 1 -0.000000171 -0.000000358 -0.000000414 41 1 0.000000104 0.000000481 0.000000101 42 1 0.000000333 0.000001123 0.000000422 43 1 0.000000297 0.000000978 0.000000458 44 1 0.000000122 0.000000170 0.000000368 45 1 0.000000004 -0.000000051 0.000000315 46 1 -0.000000008 0.000000377 -0.000000389 47 1 -0.000000015 0.000000428 -0.000000452 48 1 0.000000069 0.000000624 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000448 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 0.000000044 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= 5.41D-11 DEPred=-1.13D-11 R=-4.80D+00 Trust test=-4.80D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 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 --- 0.00223 0.00251 0.00295 0.00383 0.00439 Eigenvalues --- 0.00810 0.00949 0.01338 0.01469 0.01631 Eigenvalues --- 0.01794 0.01900 0.02039 0.02067 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02261 0.02270 0.02294 0.02404 Eigenvalues --- 0.02457 0.02489 0.03099 0.04528 0.04696 Eigenvalues --- 0.04831 0.05179 0.05483 0.05558 0.05586 Eigenvalues --- 0.05729 0.06016 0.06206 0.06634 0.07255 Eigenvalues --- 0.07410 0.08429 0.08760 0.09790 0.12544 Eigenvalues --- 0.15097 0.15379 0.15827 0.15931 0.15939 Eigenvalues --- 0.15993 0.16002 0.16004 0.16015 0.16020 Eigenvalues --- 0.16032 0.16130 0.16159 0.16904 0.18734 Eigenvalues --- 0.19263 0.19366 0.20776 0.21598 0.22040 Eigenvalues --- 0.22270 0.22537 0.22980 0.23371 0.23699 Eigenvalues --- 0.24059 0.24472 0.24660 0.24816 0.24989 Eigenvalues --- 0.25059 0.25173 0.25793 0.25863 0.26949 Eigenvalues --- 0.27297 0.28697 0.29368 0.29747 0.31041 Eigenvalues --- 0.32534 0.33639 0.34358 0.34448 0.34529 Eigenvalues --- 0.34626 0.34697 0.34782 0.34814 0.35339 Eigenvalues --- 0.35414 0.35448 0.35458 0.35494 0.35512 Eigenvalues --- 0.35718 0.35969 0.35999 0.36503 0.36743 Eigenvalues --- 0.39176 0.40507 0.40956 0.41831 0.42323 Eigenvalues --- 0.43117 0.44073 0.45285 0.45480 0.46488 Eigenvalues --- 0.46731 0.46852 0.47008 0.47505 0.47638 Eigenvalues --- 0.47976 0.48268 0.49340 0.51090 0.52211 Eigenvalues --- 0.52787 0.54119 0.54258 0.56353 0.59234 Eigenvalues --- 0.63149 0.67379 1.26012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.36808399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23107740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15930 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 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0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000024 0.000004 NO Predicted change in Energy=-1.299651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694371 2 9 0 -2.005374 10.811606 2.790466 3 9 0 2.380433 9.362867 -0.051218 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111530 10.935101 5.962639 7 7 0 2.702781 12.624642 4.577917 8 7 0 -0.487056 7.380675 6.491406 9 7 0 3.763370 4.203117 11.978397 10 6 0 3.037979 11.809910 5.611595 11 6 0 1.483547 12.211766 4.279369 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363105 7.114364 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278567 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686034 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109182 6.369127 10.064295 22 6 0 0.820814 5.793659 10.914438 23 6 0 2.016783 5.278592 10.393129 24 6 0 2.266413 5.349674 9.015733 25 6 0 1.326837 5.924517 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865141 6.126131 33 1 0 0.841861 12.607240 3.504397 34 1 0 0.914044 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732899 7.070634 8.958192 37 1 0 -1.018899 6.784577 10.485370 38 1 0 0.632235 5.747695 11.981608 39 1 0 3.191802 4.952176 8.612747 40 1 0 1.515699 5.973306 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358734 44 1 0 -0.939516 11.090520 4.826720 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479548 6.497707 3.633356 47 1 0 -2.255033 6.509366 3.635957 48 1 0 -1.366242 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441765 3.897757 5.612008 2.845487 0.000000 6 N 5.920275 5.198733 6.221793 3.090978 1.350321 7 N 7.628557 5.352457 5.672034 4.495792 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376027 9 N 9.350309 12.703094 13.162339 9.025008 10.171315 10 C 7.203511 5.864366 6.203857 4.066309 2.082285 11 C 6.599078 4.043495 5.260667 3.805923 1.346386 12 C 4.088017 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984417 5.918961 18 C 2.543650 6.355798 8.782930 4.081286 5.337500 19 C 8.190296 11.585779 12.261008 7.989886 9.170518 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731538 10.839017 6.081961 7.041940 22 C 6.074956 9.958215 11.636893 6.969665 7.953072 23 C 6.765799 10.227046 11.220425 6.775630 8.001841 24 C 6.297188 9.318520 9.916065 5.618730 7.142006 25 C 4.981780 7.998143 8.977051 4.480374 6.117909 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693440 32 H 7.985891 6.939510 6.856035 4.792245 3.124366 33 H 6.789740 3.441038 5.053272 4.292475 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048348 6.842607 37 H 4.424842 8.740803 11.367618 6.583218 7.290729 38 H 6.772132 10.820224 12.685211 7.990764 8.800885 39 H 7.122528 9.759226 9.755860 5.806814 7.471058 40 H 4.925247 7.378642 7.967743 3.632135 5.621634 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366597 2.555098 4.509434 5.767361 5.456923 44 H 4.157022 2.315205 6.148262 3.360971 2.073203 45 H 3.491419 3.841731 6.773302 2.726983 2.042217 46 H 4.211115 4.652776 5.474004 2.623818 5.181775 47 H 3.465808 4.391634 6.574593 3.942369 5.961596 48 H 4.611165 3.471377 4.882539 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178100 11.261174 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946138 0.000000 11 C 2.204004 1.321411 5.667082 11.340682 2.086282 12 C 2.432036 3.602659 3.376793 10.053730 3.471245 13 C 3.301936 4.417505 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014588 8.032200 2.306602 7.760988 7.330976 18 C 5.229337 7.360731 1.378566 6.863255 6.534615 19 C 8.242623 10.384649 6.487646 1.162970 9.095895 20 C 5.618655 7.859343 2.462813 5.393770 6.839213 21 C 6.527117 8.782878 3.732500 4.832395 7.702810 22 C 7.254012 9.505558 4.877741 3.510052 8.320532 23 C 7.185702 9.394239 5.090325 2.592351 8.158678 24 C 6.367289 8.532865 4.251916 3.511815 7.342896 25 C 5.532816 7.727684 2.870873 4.834555 6.643197 26 C 4.040218 4.387077 4.430798 11.355585 4.673320 27 C 4.418593 4.497356 5.187960 11.523992 4.802076 28 C 5.508311 5.082055 6.537528 12.838383 5.656911 29 C 6.200734 5.544848 7.212198 13.928794 6.332916 30 C 5.937989 5.451326 6.692970 13.799930 6.235306 31 C 4.926518 4.892782 5.367633 12.579616 5.455459 32 H 2.100652 2.150704 6.345844 9.643965 1.081798 33 H 3.232811 2.148434 6.164837 12.287114 3.146260 34 H 3.236935 5.018461 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883018 8.920786 3.350368 7.716593 8.183122 37 H 6.890685 9.102487 4.073075 5.635882 8.091102 38 H 8.082418 10.314756 5.836245 3.491381 9.116750 39 H 6.632152 8.682495 4.892002 3.495051 7.487262 40 H 5.126915 7.214465 2.524155 5.648955 6.214595 41 H 4.205624 4.556738 4.930911 10.716227 4.600321 42 H 7.149765 6.273204 8.285407 14.930588 7.160727 43 H 6.734080 6.123873 7.453804 14.712531 7.004716 44 H 3.259348 3.960020 4.091314 10.986352 4.117526 45 H 2.515492 4.185657 2.765594 9.230701 3.745526 46 H 5.641782 6.968410 2.991344 9.638838 6.671276 47 H 6.638333 7.928670 3.469657 10.542119 7.746928 48 H 6.090847 6.953592 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481358 17 C 7.211720 4.789064 4.819099 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377988 8.975827 8.934455 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374878 6.411883 6.531464 6.147077 6.769750 22 C 9.255023 7.492882 7.598790 7.345468 7.885332 23 C 9.259120 7.685867 7.634347 7.544825 7.934187 24 C 8.374624 6.841817 6.603051 6.599906 6.872067 25 C 7.397475 5.642498 5.347183 5.237729 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125969 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688590 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589959 4.875659 5.919134 34 H 4.381095 2.658090 1.923804 2.480358 3.077306 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130254 5.747205 5.878396 4.951789 5.672673 37 H 8.615745 6.563340 6.822457 6.313257 7.047949 38 H 10.091255 8.353752 8.560444 8.276652 8.864353 39 H 8.625424 7.299656 6.944828 7.075912 7.213836 40 H 6.849675 5.155491 4.630788 4.613402 4.789698 41 H 4.018579 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032419 5.080070 4.700885 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076310 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874460 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616176 11.498361 7.771877 32 H 6.759471 7.926045 7.041843 8.887193 7.135300 33 H 5.733875 7.630291 7.224155 11.294916 8.086362 34 H 2.436319 4.187176 3.172123 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768501 6.907815 42 H 7.643535 10.058872 9.632880 13.936943 10.622502 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386217 5.145620 5.014321 9.892368 6.135862 45 H 2.552527 3.923283 3.538360 8.138932 4.486228 46 H 2.767248 4.799251 4.189988 8.574626 5.085814 47 H 2.690992 4.482877 4.394825 9.432147 5.580343 48 H 3.436270 5.707383 5.404080 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930662 6.719320 27 C 8.705464 9.614342 9.370982 8.149457 7.063858 28 C 10.088785 10.997925 10.730240 9.486775 8.425434 29 C 10.851016 11.859841 11.718469 10.529493 9.386775 30 C 10.333757 11.442482 11.463917 10.369446 9.137866 31 C 8.979624 10.112090 10.194820 9.152686 7.889558 32 H 7.905819 8.355936 8.091692 7.332454 6.823976 33 H 9.102242 10.066481 10.126409 9.223689 8.166988 34 H 5.112888 6.007114 5.854244 4.737410 3.545493 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676761 7.403530 6.419223 42 H 11.928305 12.926132 12.755882 11.546300 10.425420 43 H 11.064419 12.225350 12.329758 11.281038 10.016778 44 H 7.100225 8.259286 8.573396 7.796354 6.559619 45 H 5.426197 6.528699 6.830070 6.111426 4.920048 46 H 6.442878 7.429723 7.308382 6.150469 4.920318 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466834 7.232437 7.238906 33 H 3.156628 3.668862 4.082631 4.086041 3.621159 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217267 37 H 8.342469 9.148841 10.519212 11.167773 10.526089 38 H 10.060712 10.637995 12.023834 12.856382 12.392932 39 H 8.154366 8.188494 9.471607 10.606731 10.588471 40 H 5.900475 6.128611 7.467405 8.477630 8.320648 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654302 4.734722 5.439767 5.222877 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005969 4.958743 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.727999 8.554343 5.229404 5.206397 37 H 9.148609 8.359657 9.278999 5.640850 6.817412 38 H 11.046498 9.108827 10.906897 7.030395 8.943286 39 H 9.448906 7.389602 9.498287 5.025228 8.085041 40 H 7.131765 6.464445 7.579307 2.761451 5.629924 41 H 3.369445 5.293488 4.221885 3.170551 4.522596 42 H 3.390731 8.017059 4.853239 6.933336 6.064454 43 H 2.136240 8.028716 4.130997 6.557886 4.576310 44 H 2.806422 5.154479 2.687430 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019867 46 H 4.248285 7.414986 6.252131 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890620 5.742585 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811197 10.096619 7.340890 5.439282 42 H 11.095207 12.250921 13.927993 11.582129 9.496009 43 H 9.728920 11.173576 13.144595 11.552271 9.241170 44 H 6.036949 7.111102 9.066896 8.311501 6.116876 45 H 4.828999 5.526240 7.347003 6.683749 4.608260 46 H 5.810310 6.879192 8.455287 6.376661 4.040553 47 H 5.373040 6.965503 8.863767 7.540643 5.153424 48 H 6.703481 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057686 4.767559 4.406539 47 H 4.897052 6.874102 5.985670 4.912787 4.822188 48 H 3.556632 5.132394 4.544118 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583981811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000026 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2394 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2443 619. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000104 -0.000000087 -0.000000187 2 9 0.000000222 0.000000578 0.000000294 3 9 0.000000274 0.000000875 0.000000192 4 8 0.000000033 0.000000142 -0.000000004 5 7 0.000000278 0.000000035 0.000000753 6 7 -0.000000066 -0.000000080 0.000000278 7 7 0.000000462 0.000000210 0.000000705 8 7 -0.000000185 -0.000000102 -0.000000288 9 7 -0.000000457 -0.000001273 -0.000000674 10 6 -0.000000003 -0.000000275 0.000000853 11 6 -0.000000050 -0.000000074 0.000000671 12 6 0.000000192 0.000000164 0.000000314 13 6 0.000000041 0.000000282 0.000000049 14 6 -0.000000006 0.000000201 -0.000000102 15 6 0.000000009 0.000000456 -0.000000304 16 6 0.000000107 -0.000000037 -0.000000088 17 6 -0.000000161 -0.000000331 -0.000000316 18 6 -0.000000060 -0.000000363 -0.000000382 19 6 -0.000000256 -0.000001186 -0.000000489 20 6 -0.000000213 -0.000000549 -0.000000419 21 6 -0.000000257 -0.000000820 -0.000000386 22 6 -0.000000361 -0.000000974 -0.000000452 23 6 -0.000000348 -0.000000928 -0.000000538 24 6 -0.000000239 -0.000000698 -0.000000512 25 6 -0.000000231 -0.000000470 -0.000000446 26 6 0.000000173 0.000000471 0.000000154 27 6 0.000000094 0.000000596 0.000000233 28 6 0.000000201 0.000000812 0.000000273 29 6 0.000000304 0.000000952 0.000000322 30 6 0.000000210 0.000000886 0.000000435 31 6 0.000000225 0.000000603 0.000000314 32 1 0.000000148 -0.000000241 0.000000721 33 1 0.000000239 0.000000372 0.000000705 34 1 -0.000000023 -0.000000000 -0.000000043 35 1 0.000000093 0.000000336 0.000000002 36 1 -0.000000229 -0.000000489 -0.000000349 37 1 -0.000000262 -0.000000867 -0.000000347 38 1 -0.000000359 -0.000001185 -0.000000479 39 1 -0.000000244 -0.000000659 -0.000000526 40 1 -0.000000145 -0.000000336 -0.000000382 41 1 0.000000107 0.000000474 0.000000079 42 1 0.000000330 0.000001142 0.000000392 43 1 0.000000307 0.000000988 0.000000433 44 1 0.000000131 0.000000150 0.000000448 45 1 0.000000054 -0.000000081 0.000000196 46 1 -0.000000022 0.000000361 -0.000000391 47 1 -0.000000014 0.000000421 -0.000000461 48 1 0.000000061 0.000000601 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000447 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 0.000000044 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= -6.41D-11 DEPred=-1.30D-11 R= 4.93D+00 Trust test= 4.93D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -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 --- 0.00192 0.00246 0.00312 0.00382 0.00518 Eigenvalues --- 0.00811 0.00946 0.01333 0.01482 0.01632 Eigenvalues --- 0.01794 0.01900 0.02039 0.02067 0.02074 Eigenvalues --- 0.02129 0.02141 0.02156 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02260 0.02275 0.02292 0.02407 Eigenvalues --- 0.02453 0.02489 0.03096 0.04532 0.04699 Eigenvalues --- 0.04868 0.05180 0.05486 0.05559 0.05560 Eigenvalues --- 0.05644 0.05989 0.06239 0.06622 0.07143 Eigenvalues --- 0.07426 0.08434 0.08784 0.09783 0.12582 Eigenvalues --- 0.15109 0.15407 0.15827 0.15937 0.15956 Eigenvalues --- 0.15993 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16032 0.16126 0.16171 0.16936 0.18689 Eigenvalues --- 0.19276 0.19496 0.20821 0.21616 0.22037 Eigenvalues --- 0.22165 0.22525 0.22980 0.23380 0.23698 Eigenvalues --- 0.24063 0.24491 0.24662 0.24820 0.24988 Eigenvalues --- 0.25060 0.25175 0.25809 0.25876 0.26972 Eigenvalues --- 0.27316 0.28725 0.29368 0.29783 0.31051 Eigenvalues --- 0.32533 0.33643 0.34383 0.34448 0.34530 Eigenvalues --- 0.34642 0.34692 0.34785 0.34830 0.35339 Eigenvalues --- 0.35414 0.35449 0.35459 0.35493 0.35513 Eigenvalues --- 0.35716 0.35970 0.36004 0.36523 0.36759 Eigenvalues --- 0.39157 0.40533 0.41046 0.41856 0.42325 Eigenvalues --- 0.43138 0.44016 0.45327 0.45494 0.46457 Eigenvalues --- 0.46703 0.46837 0.47063 0.47505 0.47655 Eigenvalues --- 0.47967 0.48245 0.49407 0.51091 0.52434 Eigenvalues --- 0.52623 0.54109 0.54216 0.56308 0.59289 Eigenvalues --- 0.63380 0.67480 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=-3.62886387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91675482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.786001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977256 6.694375 2 9 0 -2.005375 10.811613 2.790465 3 9 0 2.380419 9.362851 -0.051225 4 8 0 1.084752 8.431535 4.468649 5 7 0 1.112914 11.206999 5.095351 6 7 0 2.111520 10.935105 5.962660 7 7 0 2.702813 12.624609 4.577910 8 7 0 -0.487056 7.380683 6.491409 9 7 0 3.763377 4.203124 11.978395 10 6 0 3.037984 11.809898 5.611613 11 6 0 1.483580 12.211741 4.279352 12 6 0 -0.111176 10.438719 5.109421 13 6 0 -0.054421 9.196625 4.176824 14 6 0 -1.350911 8.340594 4.375888 15 6 0 -1.363114 7.114370 3.453565 16 6 0 -1.472199 7.893361 5.806948 17 6 0 -2.182725 7.278570 8.051759 18 6 0 -0.862546 7.032629 7.771374 19 6 0 2.980401 4.686040 11.266889 20 6 0 0.125103 6.437947 8.682747 21 6 0 -0.109203 6.369081 10.064291 22 6 0 0.820795 5.793614 10.914432 23 6 0 2.016788 5.278597 10.393129 24 6 0 2.266439 5.349727 9.015739 25 6 0 1.326861 5.924568 8.174063 26 6 0 0.065206 9.648515 2.725255 27 6 0 1.182082 9.293441 1.967003 28 6 0 1.293236 9.720928 0.652481 29 6 0 0.324963 10.502232 0.040646 30 6 0 -0.793889 10.863894 0.784487 31 6 0 -0.902681 10.436145 2.097901 32 1 0 3.987970 11.865129 6.126164 33 1 0 0.841911 12.607205 3.504360 34 1 0 0.914040 7.995908 5.326338 35 1 0 -2.211648 8.972420 4.139681 36 1 0 -2.732900 7.070639 8.958194 37 1 0 -1.018940 6.784489 10.485363 38 1 0 0.632197 5.747612 11.981597 39 1 0 3.191846 4.952267 8.612756 40 1 0 1.515740 5.973393 7.107567 41 1 0 1.958468 8.684671 2.413065 42 1 0 0.446195 10.817703 -0.989493 43 1 0 -1.583711 11.472971 0.358730 44 1 0 -0.939511 11.090534 4.826713 45 1 0 -0.259671 10.114540 6.140909 46 1 0 -0.479558 6.497712 3.633360 47 1 0 -2.255043 6.509374 3.635965 48 1 0 -1.366253 7.421434 2.404888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717248 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441768 3.897762 5.612015 2.845478 0.000000 6 N 5.920265 5.198739 6.221825 3.090985 1.350320 7 N 7.628561 5.352471 5.672028 4.495768 2.192064 8 N 2.556261 5.270062 7.413331 2.768832 4.376022 9 N 9.350311 12.703097 13.162337 9.025009 10.171308 10 C 7.203505 5.864377 6.203883 4.066303 2.082285 11 C 6.599089 4.043506 5.260645 3.805896 1.346386 12 C 4.088023 3.017382 5.830764 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007960 5.879385 2.439124 3.847640 15 C 3.716400 3.810749 5.599399 2.959284 5.057250 16 C 1.738193 4.230796 7.163817 2.935758 4.262555 17 C 1.715143 6.339957 9.530208 4.984417 5.918964 18 C 2.543650 6.355803 8.782928 4.081287 5.337500 19 C 8.190298 11.585783 12.261005 7.989887 9.170512 20 C 3.983503 7.641130 9.482815 4.759616 6.048887 21 C 4.700518 8.731558 10.839029 6.081978 7.041973 22 C 6.074956 9.958232 11.636904 6.969680 7.953099 23 C 6.765801 10.227050 11.220423 6.775631 8.001837 24 C 6.297191 9.318510 9.916048 5.618716 7.141968 25 C 4.981783 7.998132 8.977034 4.480357 6.117868 26 C 5.265521 2.375785 3.626384 2.357951 3.023891 27 C 6.424480 3.625302 2.348207 2.647751 3.667840 28 C 7.594246 4.079387 1.343648 4.033501 4.688285 29 C 7.840135 3.617692 2.351921 4.946946 5.164070 30 C 6.926089 2.344010 3.609401 4.797781 4.726221 31 C 5.605757 1.355196 4.068102 3.686298 3.693446 32 H 7.985879 6.939522 6.856075 4.792244 3.124366 33 H 6.789761 3.441051 5.053220 4.292440 2.136650 34 H 4.112711 4.783496 5.739076 0.977008 3.225525 35 H 2.843149 2.290319 6.229222 3.356639 4.118174 36 H 2.449579 7.250176 10.609897 6.048349 6.842610 37 H 4.424840 8.740837 11.367643 6.583247 7.290790 38 H 6.772130 10.820250 12.685230 7.990785 8.800931 39 H 7.122531 9.759206 9.755831 5.806787 7.470995 40 H 4.925252 7.378617 7.967710 3.632094 5.621558 41 H 6.562390 4.514240 2.590502 2.247861 3.777798 42 H 8.873687 4.505365 2.595797 5.991065 6.133628 43 H 7.366600 2.555099 4.509434 5.767361 5.456931 44 H 4.157037 2.315204 6.148261 3.360970 2.073204 45 H 3.491422 3.841726 6.773304 2.726983 2.042216 46 H 4.211110 4.652777 5.473999 2.623823 5.181773 47 H 3.465801 4.391635 6.574588 3.942372 5.961595 48 H 4.611161 3.471378 4.882535 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434647 6.429270 0.000000 9 N 9.178087 11.261145 7.633484 0.000000 10 C 1.321678 1.358174 5.728691 9.946111 0.000000 11 C 2.204004 1.321411 5.667073 11.340665 2.086282 12 C 2.432035 3.602659 3.376797 10.053736 3.471244 13 C 3.301943 4.417498 2.973571 10.018740 4.295438 14 C 4.608444 5.901379 2.478528 10.053492 5.729353 15 C 5.741659 6.939643 3.172837 10.364795 6.787843 16 C 4.703137 6.428528 1.304543 8.894710 5.976552 17 C 6.014576 8.032200 2.306601 7.760990 7.330965 18 C 5.229325 7.360723 1.378566 6.863256 6.534601 19 C 8.242610 10.384622 6.487647 1.162970 9.095868 20 C 5.618644 7.859330 2.462813 5.393771 6.839196 21 C 6.527141 8.782906 3.732505 4.832395 7.702832 22 C 7.254031 9.505578 4.877745 3.510052 8.320547 23 C 7.185689 9.394216 5.090326 2.592351 8.158654 24 C 6.367241 8.532800 4.251913 3.511816 7.342831 25 C 5.532764 7.727620 2.870869 4.834555 6.643132 26 C 4.040236 4.387076 4.430798 11.355587 4.673333 27 C 4.418619 4.497349 5.187959 11.523992 4.802095 28 C 5.508340 5.082053 6.537527 12.838383 5.656936 29 C 6.200759 5.544856 7.212197 13.928794 6.332942 30 C 5.938008 5.451339 6.692972 13.799931 6.235328 31 C 4.926533 4.892791 5.367635 12.579619 5.455475 32 H 2.100653 2.150704 6.345827 9.643929 1.081798 33 H 3.232810 2.148434 6.164832 12.287100 3.146260 34 H 3.236934 5.018439 1.923269 8.170299 4.374819 35 H 5.085781 6.138604 3.322420 10.949546 6.146259 36 H 6.883004 8.920788 3.350368 7.716598 8.183110 37 H 6.890736 9.102552 4.073084 5.635880 8.091157 38 H 8.082456 10.314802 5.836250 3.491381 9.116788 39 H 6.632079 8.682394 4.891997 3.495052 7.487164 40 H 5.126827 7.214360 2.524145 5.648955 6.214491 41 H 4.205651 4.556722 4.930909 10.716226 4.600337 42 H 7.149792 6.273214 8.285407 14.930588 7.160756 43 H 6.734096 6.123890 7.453806 14.712533 7.004738 44 H 3.259344 3.960027 4.091322 10.986361 4.117526 45 H 2.515482 4.185657 2.765598 9.230710 3.745520 46 H 5.641789 6.968395 2.991344 9.638840 6.671275 47 H 6.638334 7.928663 3.469657 10.542121 7.746927 48 H 6.090856 6.953586 4.180227 11.327959 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386278 1.554270 0.000000 14 C 4.798899 2.545023 1.566302 0.000000 15 C 5.896505 3.919248 2.563506 1.534423 0.000000 16 C 5.451475 2.969474 2.523073 1.504214 2.481358 17 C 7.211728 4.789072 4.819101 3.915589 4.673554 18 C 6.672460 4.387710 4.272791 3.671321 4.347496 19 C 10.377973 8.975833 8.934458 8.921991 9.263419 20 C 7.387289 5.369419 5.286386 4.934340 5.478747 21 C 8.374912 6.411918 6.531483 6.147083 6.769744 22 C 9.255049 7.492912 7.598806 7.345473 7.885327 23 C 9.259107 7.685874 7.634350 7.544827 7.934188 24 C 8.374573 6.841799 6.603039 6.599904 6.872074 25 C 7.397423 5.642476 5.347169 5.237726 5.561896 26 C 3.316191 2.517892 1.524981 2.537841 2.998737 27 C 3.735550 3.585941 2.534092 3.623079 3.665547 28 C 4.403926 4.727780 3.809470 4.770806 4.657940 29 C 4.715023 5.087901 4.353908 5.125969 5.096590 30 C 4.383792 4.399082 3.851565 4.424419 4.637556 31 C 3.688591 3.113798 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861281 3.589941 4.875653 5.919117 34 H 4.381073 2.658091 1.923804 2.480357 3.077307 35 H 4.916036 2.739053 2.169165 1.093557 2.154789 36 H 8.130264 5.747213 5.878398 4.951788 5.672668 37 H 8.615814 6.563398 6.822490 6.313268 7.047940 38 H 10.091303 8.353795 8.560469 8.276659 8.864346 39 H 8.625342 7.299620 6.944805 7.075906 7.213847 40 H 6.849585 5.155442 4.630754 4.613393 4.789714 41 H 4.018552 3.824976 2.724823 3.863037 3.818559 42 H 5.547993 6.136045 5.437770 6.176809 6.060449 43 H 5.032427 5.080069 4.700884 5.099366 5.350146 44 H 2.725450 1.091295 2.189208 2.816853 4.227866 45 H 3.301903 1.091380 2.177688 2.730016 4.176173 46 H 6.076293 4.224452 2.785718 2.169521 1.092367 47 H 6.848958 4.712429 3.515193 2.172167 1.093082 48 H 5.880663 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371851 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722939 3.029348 2.503056 3.718134 1.402963 22 C 5.979394 4.406940 3.774601 2.452518 2.424783 23 C 6.327960 5.207476 4.270924 1.429381 2.801423 24 C 5.544712 4.944163 3.764459 2.453140 2.424959 25 C 4.161023 3.763704 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299710 6.767794 27 C 4.873460 7.239191 6.556104 10.533280 7.373755 28 C 6.128308 8.532099 7.909044 11.868541 8.753722 29 C 6.579228 8.992131 8.556430 12.919287 9.552186 30 C 5.874461 8.221719 7.968683 12.739384 9.100333 31 C 4.532894 6.859826 6.616179 11.498364 7.771880 32 H 6.759459 7.926027 7.041824 8.887157 7.135276 33 H 5.733877 7.630309 7.224160 11.294904 8.086362 34 H 2.436317 4.187176 3.172123 7.107405 3.783535 35 H 2.119182 4.263135 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215448 6.607435 2.940128 37 H 4.829349 2.742433 2.729793 4.583558 2.162950 38 H 6.867242 5.070626 4.648818 2.674286 3.408243 39 H 6.186752 5.883231 4.633996 2.675819 3.408380 40 H 3.782284 4.034058 2.686795 4.593742 2.151946 41 H 4.890203 7.135928 6.276850 9.768500 6.907814 42 H 7.643535 10.058873 9.632880 13.936943 10.622503 43 H 6.519901 8.782625 8.670871 13.633835 9.877285 44 H 3.386226 5.145636 5.014334 9.892377 6.135875 45 H 2.552526 3.923291 3.538369 8.138941 4.486238 46 H 2.767247 4.799246 4.189985 8.574627 5.085812 47 H 2.690991 4.482871 4.394821 9.432149 5.580341 48 H 3.436270 5.707380 5.404078 10.242599 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040308 9.082610 9.038869 7.930650 6.719305 27 C 8.705479 9.614355 9.370982 8.149442 7.063842 28 C 10.088799 10.997938 10.730240 9.486760 8.425418 29 C 10.851032 11.859855 11.718470 10.529480 9.386761 30 C 10.333775 11.442497 11.463919 10.369434 9.137853 31 C 8.979643 10.112106 10.194822 9.152675 7.889545 32 H 7.905834 8.355945 8.091660 7.332379 6.823903 33 H 9.102280 10.066511 10.126400 9.223642 8.166942 34 H 5.112904 6.007128 5.854246 4.737398 3.545476 35 H 6.804312 8.074514 8.404143 7.546729 6.171441 36 H 2.932477 4.252812 5.275414 5.287556 4.290687 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257026 9.051285 8.676760 7.403513 6.419205 42 H 11.928321 12.926145 12.755882 11.546286 10.425406 43 H 11.064437 12.225366 12.329761 11.281027 10.016767 44 H 7.100264 8.259320 8.573406 7.796340 6.559603 45 H 5.426236 6.528732 6.830080 6.111410 4.920027 46 H 6.442870 7.429716 7.308382 6.150477 4.920327 47 H 6.778472 7.934052 8.088425 7.122539 5.810883 48 H 7.832884 8.935620 8.935810 7.822517 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645143 5.637838 6.466869 7.232472 7.238934 33 H 3.156599 3.668817 4.082585 4.086009 3.621144 34 H 3.196446 3.611174 4.996441 5.879389 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104271 36 H 7.302354 8.315328 9.603055 10.032399 9.217269 37 H 8.342500 9.148869 10.519239 11.167803 10.526120 38 H 10.060736 10.638016 12.023855 12.856404 12.392956 39 H 8.154342 8.188466 9.471579 10.606705 10.588447 40 H 5.900443 6.128576 7.467373 8.477600 8.320621 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434903 46 H 3.324001 3.654298 4.734718 5.439764 5.222876 47 H 4.008386 4.727609 5.639639 5.960340 5.406269 48 H 2.666759 3.192204 3.928292 4.235702 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495180 0.000000 33 H 3.120132 4.161998 0.000000 34 H 4.435994 5.005960 4.958717 0.000000 35 H 2.832798 7.123843 4.789521 3.483053 0.000000 36 H 7.857477 8.727980 8.554364 5.229405 5.206395 37 H 9.148641 8.359705 9.279073 5.640877 6.817425 38 H 11.046522 9.108860 10.906950 7.030416 8.943294 39 H 9.448883 7.389493 9.498209 5.025205 8.085034 40 H 7.131737 6.464335 7.579222 2.761410 5.629914 41 H 3.369445 5.293515 4.221836 3.170550 4.522595 42 H 3.390731 8.017097 4.853208 6.933335 6.064455 43 H 2.136241 8.028742 4.130994 6.557885 4.576313 44 H 2.806421 5.154477 2.687447 3.641701 2.564518 45 H 4.106434 4.594261 3.791866 2.555333 3.019862 46 H 4.248285 7.414988 6.252106 2.655726 3.062789 47 H 4.428775 8.594208 6.840467 3.887189 2.514400 48 H 3.065555 7.890629 5.742565 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313393 0.000000 38 H 4.713306 2.457659 0.000000 39 H 6.301543 4.959275 4.305051 0.000000 40 H 4.762322 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811223 10.096639 7.340860 5.439245 42 H 11.095207 12.250950 13.928015 11.582103 9.495980 43 H 9.728923 11.173608 13.144619 11.552249 9.241144 44 H 6.036964 7.111164 9.066943 8.311470 6.116836 45 H 4.829006 5.526302 7.347050 6.683716 4.608212 46 H 5.810305 6.879180 8.455277 6.376675 4.040574 47 H 5.373033 6.965479 8.863748 7.540665 5.153456 48 H 6.703476 8.112977 9.925162 8.087686 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985221 4.530356 0.000000 45 H 4.567437 7.199675 6.085392 1.772528 0.000000 46 H 3.495122 6.394538 6.057686 4.767563 4.406540 47 H 4.897048 6.874099 5.985669 4.912792 4.822186 48 H 3.556628 5.132391 4.544117 4.416972 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586319570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000034 -0.000005 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3617 3370. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000054 -0.000000066 -0.000000051 2 9 0.000000170 0.000000563 0.000000326 3 9 0.000000210 0.000000913 0.000000214 4 8 0.000000139 0.000000129 -0.000000378 5 7 0.000000024 -0.000000028 0.000000240 6 7 0.000000144 0.000000008 0.000000952 7 7 -0.000000122 0.000000159 0.000000982 8 7 -0.000000083 -0.000000040 -0.000000310 9 7 -0.000000467 -0.000001229 -0.000000683 10 6 0.000000333 -0.000000400 0.000000268 11 6 0.000000356 0.000000281 0.000000775 12 6 0.000000185 -0.000000044 0.000000237 13 6 0.000000131 0.000000394 0.000000164 14 6 0.000000093 0.000000054 -0.000000128 15 6 -0.000000019 0.000000438 -0.000000250 16 6 -0.000000066 -0.000000087 -0.000000254 17 6 -0.000000186 -0.000000338 -0.000000472 18 6 -0.000000200 -0.000000421 0.000000019 19 6 -0.000000236 -0.000001279 -0.000000488 20 6 -0.000000176 -0.000000533 -0.000000385 21 6 -0.000000278 -0.000000747 -0.000000545 22 6 -0.000000272 -0.000000975 -0.000000507 23 6 -0.000000414 -0.000000868 -0.000000472 24 6 -0.000000359 -0.000000656 -0.000000633 25 6 -0.000000220 -0.000000556 -0.000000359 26 6 0.000000222 0.000000503 0.000000219 27 6 0.000000254 0.000000535 0.000000110 28 6 0.000000131 0.000000830 0.000000223 29 6 0.000000368 0.000000965 0.000000361 30 6 0.000000293 0.000000854 0.000000381 31 6 0.000000041 0.000000719 0.000000157 32 1 0.000000084 -0.000000267 0.000000717 33 1 0.000000249 0.000000305 0.000000774 34 1 -0.000000095 -0.000000128 0.000000291 35 1 0.000000071 0.000000424 -0.000000020 36 1 -0.000000145 -0.000000537 -0.000000365 37 1 -0.000000244 -0.000000801 -0.000000336 38 1 -0.000000334 -0.000001154 -0.000000449 39 1 -0.000000245 -0.000000708 -0.000000508 40 1 -0.000000161 -0.000000370 -0.000000433 41 1 0.000000099 0.000000481 0.000000114 42 1 0.000000334 0.000001116 0.000000438 43 1 0.000000298 0.000000973 0.000000463 44 1 0.000000110 0.000000178 0.000000350 45 1 -0.000000027 -0.000000035 0.000000366 46 1 0.000000007 0.000000385 -0.000000388 47 1 -0.000000013 0.000000428 -0.000000453 48 1 0.000000070 0.000000636 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000064 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= 3.50D-11 DEPred=-1.79D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -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 --- 0.00220 0.00254 0.00293 0.00382 0.00440 Eigenvalues --- 0.00810 0.00949 0.01339 0.01469 0.01633 Eigenvalues --- 0.01794 0.01900 0.02039 0.02067 0.02072 Eigenvalues --- 0.02129 0.02142 0.02153 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02262 0.02273 0.02294 0.02404 Eigenvalues --- 0.02460 0.02489 0.03099 0.04529 0.04694 Eigenvalues --- 0.04830 0.05176 0.05482 0.05557 0.05586 Eigenvalues --- 0.05731 0.06019 0.06208 0.06633 0.07269 Eigenvalues --- 0.07418 0.08427 0.08762 0.09790 0.12544 Eigenvalues --- 0.15103 0.15369 0.15840 0.15931 0.15937 Eigenvalues --- 0.15993 0.16001 0.16004 0.16014 0.16019 Eigenvalues --- 0.16033 0.16130 0.16159 0.16902 0.18720 Eigenvalues --- 0.19256 0.19357 0.20805 0.21596 0.22039 Eigenvalues --- 0.22260 0.22536 0.22979 0.23371 0.23698 Eigenvalues --- 0.24055 0.24476 0.24641 0.24818 0.24984 Eigenvalues --- 0.25058 0.25176 0.25799 0.25874 0.26955 Eigenvalues --- 0.27285 0.28693 0.29370 0.29786 0.31054 Eigenvalues --- 0.32543 0.33605 0.34345 0.34448 0.34527 Eigenvalues --- 0.34613 0.34698 0.34787 0.34810 0.35340 Eigenvalues --- 0.35414 0.35451 0.35459 0.35494 0.35512 Eigenvalues --- 0.35719 0.35970 0.36002 0.36493 0.36744 Eigenvalues --- 0.39178 0.40514 0.41032 0.41883 0.42320 Eigenvalues --- 0.43111 0.44097 0.45270 0.45472 0.46467 Eigenvalues --- 0.46714 0.46837 0.47018 0.47490 0.47619 Eigenvalues --- 0.47972 0.48279 0.49281 0.51077 0.52234 Eigenvalues --- 0.52782 0.54117 0.54264 0.56352 0.59243 Eigenvalues --- 0.63261 0.67302 1.26071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.68292314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19529050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10954 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 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-0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.355540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977249 6.694370 2 9 0 -2.005373 10.811605 2.790467 3 9 0 2.380433 9.362868 -0.051218 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111531 10.935100 5.962638 7 7 0 2.702779 12.624644 4.577917 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763370 4.203117 11.978397 10 6 0 3.037979 11.809911 5.611594 11 6 0 1.483546 12.211767 4.279370 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340586 4.375884 15 6 0 -1.363104 7.114363 3.453560 16 6 0 -1.472198 7.893352 5.806944 17 6 0 -2.182724 7.278566 8.051756 18 6 0 -0.862546 7.032624 7.771372 19 6 0 2.980395 4.686033 11.266891 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109180 6.369130 10.064296 22 6 0 0.820815 5.793662 10.914439 23 6 0 2.016783 5.278592 10.393130 24 6 0 2.266412 5.349671 9.015733 25 6 0 1.326836 5.924514 8.174055 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293246 9.720939 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865141 6.126130 33 1 0 0.841859 12.607242 3.504399 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972411 4.139675 36 1 0 -2.732899 7.070632 8.958191 37 1 0 -1.018897 6.784582 10.485370 38 1 0 0.632237 5.747700 11.981609 39 1 0 3.191800 4.952171 8.612747 40 1 0 1.515697 5.973301 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358735 44 1 0 -0.939516 11.090520 4.826721 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479547 6.497707 3.633357 47 1 0 -2.255033 6.509365 3.635956 48 1 0 -1.366241 7.421429 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441765 3.897756 5.612008 2.845487 0.000000 6 N 5.920277 5.198733 6.221791 3.090978 1.350321 7 N 7.628557 5.352456 5.672035 4.495793 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376027 9 N 9.350309 12.703094 13.162340 9.025008 10.171316 10 C 7.203512 5.864365 6.203856 4.066309 2.082285 11 C 6.599078 4.043494 5.260668 3.805925 1.346386 12 C 4.088017 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716404 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984417 5.918962 18 C 2.543650 6.355798 8.782930 4.081287 5.337501 19 C 8.190296 11.585779 12.261009 7.989886 9.170519 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731536 10.839016 6.081961 7.041938 22 C 6.074956 9.958214 11.636893 6.969665 7.953070 23 C 6.765799 10.227046 11.220426 6.775630 8.001842 24 C 6.297188 9.318520 9.916066 5.618732 7.142008 25 C 4.981780 7.998144 8.977053 4.480376 6.117912 26 C 5.265520 2.375785 3.626384 2.357951 3.023886 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985893 6.939509 6.856033 4.792245 3.124366 33 H 6.789740 3.441038 5.053275 4.292477 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048349 6.842608 37 H 4.424842 8.740801 11.367617 6.583216 7.290725 38 H 6.772132 10.820223 12.685210 7.990763 8.800883 39 H 7.122528 9.759228 9.755863 5.806817 7.471061 40 H 4.925246 7.378644 7.967745 3.632138 5.621638 41 H 6.562393 4.514240 2.590502 2.247861 3.777795 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366596 2.555098 4.509434 5.767361 5.456923 44 H 4.157022 2.315205 6.148262 3.360971 2.073203 45 H 3.491419 3.841731 6.773302 2.726982 2.042217 46 H 4.211114 4.652776 5.474005 2.623818 5.181775 47 H 3.465808 4.391634 6.574593 3.942369 5.961596 48 H 4.611164 3.471378 4.882539 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429284 0.000000 9 N 9.178101 11.261176 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946140 0.000000 11 C 2.204004 1.321411 5.667082 11.340683 2.086282 12 C 2.432036 3.602659 3.376793 10.053731 3.471245 13 C 3.301935 4.417506 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428535 1.304543 8.894709 5.976562 17 C 6.014589 8.032201 2.306602 7.760988 7.330977 18 C 5.229337 7.360732 1.378566 6.863255 6.534616 19 C 8.242625 10.384651 6.487646 1.162970 9.095896 20 C 5.618656 7.859344 2.462813 5.393771 6.839214 21 C 6.527116 8.782877 3.732500 4.832395 7.702809 22 C 7.254011 9.505557 4.877741 3.510052 8.320531 23 C 7.185703 9.394241 5.090325 2.592351 8.158680 24 C 6.367292 8.532869 4.251916 3.511815 7.342900 25 C 5.532819 7.727688 2.870874 4.834555 6.643201 26 C 4.040217 4.387078 4.430798 11.355586 4.673319 27 C 4.418592 4.497357 5.187960 11.523993 4.802075 28 C 5.508310 5.082056 6.537528 12.838384 5.656911 29 C 6.200733 5.544849 7.212197 13.928795 6.332915 30 C 5.937988 5.451326 6.692970 13.799930 6.235305 31 C 4.926517 4.892782 5.367633 12.579617 5.455458 32 H 2.100653 2.150704 6.345845 9.643967 1.081798 33 H 3.232811 2.148434 6.164838 12.287115 3.146260 34 H 3.236934 5.018462 1.923270 8.170297 4.374830 35 H 5.085783 6.138600 3.322419 10.949545 6.146258 36 H 6.883019 8.920787 3.350368 7.716592 8.183123 37 H 6.890682 9.102483 4.073074 5.635882 8.091099 38 H 8.082416 10.314754 5.836244 3.491381 9.116748 39 H 6.632157 8.682501 4.892003 3.495051 7.487268 40 H 5.126920 7.214471 2.524155 5.648955 6.214601 41 H 4.205622 4.556739 4.930912 10.716228 4.600321 42 H 7.149763 6.273205 8.285407 14.930589 7.160726 43 H 6.734079 6.123872 7.453803 14.712531 7.004715 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185657 2.765593 9.230701 3.745527 46 H 5.641781 6.968411 2.991344 9.638838 6.671276 47 H 6.638332 7.928671 3.469657 10.542119 7.746929 48 H 6.090846 6.953593 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969471 2.523073 1.504214 2.481358 17 C 7.211720 4.789064 4.819099 3.915589 4.673558 18 C 6.672461 4.387703 4.272787 3.671321 4.347498 19 C 10.377990 8.975827 8.934456 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374876 6.411882 6.531463 6.147076 6.769751 22 C 9.255022 7.492881 7.598789 7.345468 7.885332 23 C 9.259121 7.685867 7.634347 7.544825 7.934187 24 C 8.374627 6.841819 6.603052 6.599907 6.872067 25 C 7.397478 5.642499 5.347185 5.237730 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735571 3.585939 2.534092 3.623080 3.665551 28 C 4.403944 4.727779 3.809470 4.770807 4.657944 29 C 4.715031 5.087901 4.353908 5.125969 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688590 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589960 4.875660 5.919135 34 H 4.381096 2.658091 1.923804 2.480358 3.077306 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130254 5.747206 5.878397 4.951789 5.672672 37 H 8.615741 6.563337 6.822455 6.313256 7.047949 38 H 10.091252 8.353750 8.560443 8.276651 8.864354 39 H 8.625429 7.299659 6.944830 7.075913 7.213836 40 H 6.849681 5.155494 4.630790 4.613402 4.789697 41 H 4.018581 3.824974 2.724823 3.863039 3.818563 42 H 5.548000 6.136045 5.437770 6.176810 6.060451 43 H 5.032419 5.080070 4.700885 5.099365 5.350147 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076311 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763698 2.486655 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239192 6.556105 10.533281 7.373755 28 C 6.128309 8.532100 7.909045 11.868543 8.753722 29 C 6.579228 8.992131 8.556428 12.919287 9.552185 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616176 11.498362 7.771876 32 H 6.759472 7.926047 7.041845 8.887195 7.135301 33 H 5.733875 7.630291 7.224155 11.294917 8.086362 34 H 2.436319 4.187177 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883224 4.633996 2.675818 3.408379 40 H 3.782288 4.034049 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058872 9.632879 13.936944 10.622502 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386217 5.145620 5.014320 9.892367 6.135862 45 H 2.552527 3.923284 3.538360 8.138932 4.486227 46 H 2.767248 4.799251 4.189987 8.574625 5.085814 47 H 2.690992 4.482877 4.394824 9.432147 5.580343 48 H 3.436270 5.707383 5.404079 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082594 9.038867 7.930664 6.719321 27 C 8.705464 9.614341 9.370983 8.149458 7.063860 28 C 10.088784 10.997925 10.730241 9.486776 8.425435 29 C 10.851015 11.859841 11.718470 10.529495 9.386776 30 C 10.333756 11.442481 11.463918 10.369447 9.137867 31 C 8.979623 10.112089 10.194820 9.152687 7.889559 32 H 7.905818 8.355936 8.091694 7.332458 6.823980 33 H 9.102239 10.066480 10.126410 9.223692 8.166991 34 H 5.112887 6.007114 5.854244 4.737411 3.545495 35 H 6.804305 8.074508 8.404142 7.546733 6.171446 36 H 2.932486 4.252816 5.275409 5.287545 4.290676 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257012 9.051273 8.676762 7.403531 6.419224 42 H 11.928305 12.926131 12.755883 11.546301 10.425422 43 H 11.064417 12.225349 12.329758 11.281039 10.016779 44 H 7.100223 8.259285 8.573396 7.796355 6.559620 45 H 5.426195 6.528697 6.830070 6.111427 4.920049 46 H 6.442878 7.429723 7.308381 6.150468 4.920317 47 H 6.778488 7.934065 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645123 5.637809 6.466833 7.232436 7.238905 33 H 3.156629 3.668865 4.082634 4.086044 3.621161 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217267 37 H 8.342467 9.148840 10.519210 11.167772 10.526087 38 H 10.060711 10.637994 12.023833 12.856381 12.392930 39 H 8.154368 8.188496 9.471609 10.606733 10.588473 40 H 5.900477 6.128613 7.467407 8.477632 8.320650 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324003 3.654302 4.734723 5.439767 5.222878 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005969 4.958744 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.728001 8.554343 5.229405 5.206397 37 H 9.148607 8.359654 9.278995 5.640849 6.817411 38 H 11.046496 9.108825 10.906894 7.030395 8.943285 39 H 9.448908 7.389609 9.498292 5.025230 8.085042 40 H 7.131767 6.464451 7.579312 2.761454 5.629924 41 H 3.369445 5.293487 4.221888 3.170551 4.522596 42 H 3.390731 8.017058 4.853242 6.933336 6.064453 43 H 2.136240 8.028715 4.130998 6.557885 4.576310 44 H 2.806422 5.154479 2.687429 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019868 46 H 4.248286 7.414986 6.252133 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890619 5.742587 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313418 0.000000 38 H 4.713315 2.457661 0.000000 39 H 6.301529 4.959276 4.305051 0.000000 40 H 4.762306 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811196 10.096619 7.340892 5.439285 42 H 11.095206 12.250919 13.927992 11.582131 9.496011 43 H 9.728920 11.173574 13.144593 11.552273 9.241171 44 H 6.036950 7.111098 9.066893 8.311503 6.116879 45 H 4.828999 5.526236 7.347000 6.683751 4.608263 46 H 5.810310 6.879192 8.455288 6.376660 4.040551 47 H 5.373040 6.965504 8.863768 7.540642 5.153423 48 H 6.703480 8.112983 9.925167 8.087678 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057687 4.767559 4.406539 47 H 4.897052 6.874102 5.985670 4.912787 4.822188 48 H 3.556631 5.132394 4.544118 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583605666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000036 0.000005 -0.000011 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1364 253. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000027 -0.000000115 -0.000000109 2 9 0.000000203 0.000000589 0.000000311 3 9 0.000000256 0.000000881 0.000000209 4 8 0.000000096 0.000000134 -0.000000070 5 7 0.000000064 0.000000005 0.000000704 6 7 0.000000081 -0.000000162 0.000000485 7 7 0.000000413 0.000000028 0.000000889 8 7 -0.000000059 -0.000000116 -0.000000353 9 7 -0.000000436 -0.000001286 -0.000000651 10 6 0.000000016 -0.000000053 0.000000591 11 6 0.000000202 0.000000099 0.000000609 12 6 0.000000148 0.000000101 0.000000277 13 6 0.000000035 0.000000254 0.000000074 14 6 0.000000013 0.000000160 -0.000000114 15 6 -0.000000005 0.000000468 -0.000000292 16 6 -0.000000022 -0.000000003 -0.000000139 17 6 -0.000000215 -0.000000302 -0.000000371 18 6 -0.000000172 -0.000000378 -0.000000235 19 6 -0.000000354 -0.000001124 -0.000000588 20 6 -0.000000193 -0.000000543 -0.000000423 21 6 -0.000000276 -0.000000824 -0.000000359 22 6 -0.000000330 -0.000000983 -0.000000466 23 6 -0.000000292 -0.000000965 -0.000000480 24 6 -0.000000224 -0.000000716 -0.000000456 25 6 -0.000000207 -0.000000464 -0.000000458 26 6 0.000000162 0.000000479 0.000000175 27 6 0.000000156 0.000000583 0.000000182 28 6 0.000000168 0.000000845 0.000000231 29 6 0.000000317 0.000000935 0.000000362 30 6 0.000000251 0.000000874 0.000000410 31 6 0.000000180 0.000000638 0.000000248 32 1 0.000000076 -0.000000276 0.000000711 33 1 0.000000193 0.000000368 0.000000703 34 1 -0.000000056 -0.000000013 0.000000020 35 1 0.000000097 0.000000352 0.000000007 36 1 -0.000000211 -0.000000479 -0.000000381 37 1 -0.000000246 -0.000000866 -0.000000348 38 1 -0.000000361 -0.000001170 -0.000000488 39 1 -0.000000258 -0.000000666 -0.000000537 40 1 -0.000000145 -0.000000352 -0.000000401 41 1 0.000000109 0.000000465 0.000000098 42 1 0.000000327 0.000001138 0.000000408 43 1 0.000000309 0.000000984 0.000000439 44 1 0.000000116 0.000000171 0.000000447 45 1 0.000000058 -0.000000089 0.000000238 46 1 -0.000000009 0.000000359 -0.000000387 47 1 -0.000000009 0.000000425 -0.000000462 48 1 0.000000061 0.000000609 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000444 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 0.000000031 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= -1.68D-11 DEPred=-2.36D-11 R= 7.14D-01 Trust test= 7.14D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -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 --- 0.00208 0.00246 0.00309 0.00384 0.00488 Eigenvalues --- 0.00811 0.00948 0.01337 0.01478 0.01632 Eigenvalues --- 0.01794 0.01900 0.02039 0.02067 0.02074 Eigenvalues --- 0.02129 0.02142 0.02155 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02261 0.02275 0.02294 0.02406 Eigenvalues --- 0.02456 0.02489 0.03098 0.04532 0.04698 Eigenvalues --- 0.04853 0.05177 0.05486 0.05558 0.05578 Eigenvalues --- 0.05665 0.06001 0.06226 0.06621 0.07154 Eigenvalues --- 0.07406 0.08434 0.08775 0.09788 0.12575 Eigenvalues --- 0.15109 0.15404 0.15831 0.15937 0.15951 Eigenvalues --- 0.15993 0.16001 0.16005 0.16014 0.16020 Eigenvalues --- 0.16035 0.16127 0.16169 0.16936 0.18706 Eigenvalues --- 0.19277 0.19487 0.20792 0.21602 0.22037 Eigenvalues --- 0.22205 0.22523 0.22980 0.23380 0.23700 Eigenvalues --- 0.24058 0.24485 0.24669 0.24820 0.24990 Eigenvalues --- 0.25061 0.25177 0.25807 0.25891 0.26970 Eigenvalues --- 0.27304 0.28758 0.29369 0.29820 0.31063 Eigenvalues --- 0.32544 0.33650 0.34380 0.34448 0.34530 Eigenvalues --- 0.34638 0.34697 0.34788 0.34832 0.35340 Eigenvalues --- 0.35414 0.35452 0.35460 0.35495 0.35514 Eigenvalues --- 0.35717 0.35971 0.36013 0.36548 0.36737 Eigenvalues --- 0.39183 0.40533 0.41032 0.41869 0.42329 Eigenvalues --- 0.43128 0.44072 0.45284 0.45478 0.46492 Eigenvalues --- 0.46703 0.46843 0.47006 0.47517 0.47683 Eigenvalues --- 0.47981 0.48284 0.49348 0.51088 0.52328 Eigenvalues --- 0.52704 0.54101 0.54271 0.56346 0.59260 Eigenvalues --- 0.63373 0.67448 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.94663302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08336076D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 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-3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11217 0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03941 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56874 -0.00000 0.00000 -0.00001 -0.00001 -1.56875 D15 2.56798 -0.00000 0.00000 -0.00002 -0.00002 2.56797 D16 0.52850 -0.00000 0.00000 -0.00002 -0.00002 0.52849 D17 1.53702 -0.00000 0.00000 -0.00002 -0.00002 1.53700 D18 -0.60944 -0.00000 0.00000 -0.00002 -0.00002 -0.60947 D19 -2.64892 -0.00000 0.00000 -0.00002 -0.00002 -2.64895 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 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0.00000 0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000022 0.000004 NO Predicted change in Energy=-1.003268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977252 6.694373 2 9 0 -2.005375 10.811610 2.790465 3 9 0 2.380424 9.362858 -0.051222 4 8 0 1.084752 8.431532 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111523 10.935101 5.962654 7 7 0 2.702804 12.624617 4.577914 8 7 0 -0.487057 7.380681 6.491408 9 7 0 3.763377 4.203125 11.978395 10 6 0 3.037983 11.809898 5.611608 11 6 0 1.483571 12.211747 4.279359 12 6 0 -0.111176 10.438716 5.109423 13 6 0 -0.054420 9.196623 4.176824 14 6 0 -1.350911 8.340592 4.375887 15 6 0 -1.363112 7.114368 3.453563 16 6 0 -1.472200 7.893358 5.806946 17 6 0 -2.182725 7.278568 8.051758 18 6 0 -0.862547 7.032627 7.771373 19 6 0 2.980401 4.686041 11.266889 20 6 0 0.125103 6.437947 8.682746 21 6 0 -0.109196 6.369097 10.064292 22 6 0 0.820802 5.793630 10.914434 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266431 5.349711 9.015737 25 6 0 1.326853 5.924553 8.174060 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182084 9.293443 1.967004 28 6 0 1.293239 9.720932 0.652484 29 6 0 0.324966 10.502235 0.040648 30 6 0 -0.793886 10.863896 0.784488 31 6 0 -0.902680 10.436145 2.097902 32 1 0 3.987971 11.865128 6.126156 33 1 0 0.841897 12.607216 3.504373 34 1 0 0.914041 7.995905 5.326339 35 1 0 -2.211647 8.972418 4.139679 36 1 0 -2.732901 7.070635 8.958192 37 1 0 -1.018927 6.784518 10.485365 38 1 0 0.632211 5.747641 11.981601 39 1 0 3.191832 4.952240 8.612753 40 1 0 1.515727 5.973365 7.107563 41 1 0 1.958471 8.684674 2.413067 42 1 0 0.446200 10.817708 -0.989490 43 1 0 -1.583709 11.472971 0.358732 44 1 0 -0.939512 11.090529 4.826715 45 1 0 -0.259672 10.114536 6.140910 46 1 0 -0.479556 6.497711 3.633357 47 1 0 -2.255041 6.509372 3.635961 48 1 0 -1.366251 7.421433 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441768 3.897762 5.612012 2.845481 0.000000 6 N 5.920269 5.198739 6.221814 3.090982 1.350321 7 N 7.628561 5.352468 5.672028 4.495775 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376022 9 N 9.350310 12.703095 13.162336 9.025007 10.171306 10 C 7.203507 5.864375 6.203873 4.066304 2.082285 11 C 6.599087 4.043504 5.260651 3.805905 1.346386 12 C 4.088022 3.017383 5.830763 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007959 5.879386 2.439124 3.847640 15 C 3.716401 3.810748 5.599401 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262555 17 C 1.715142 6.339956 9.530209 4.984417 5.918963 18 C 2.543650 6.355802 8.782929 4.081287 5.337499 19 C 8.190298 11.585781 12.261004 7.989885 9.170510 20 C 3.983503 7.641128 9.482815 4.759614 6.048885 21 C 4.700519 8.731551 10.839024 6.081972 7.041959 22 C 6.074956 9.958226 11.636899 6.969674 7.953087 23 C 6.765800 10.227048 11.220423 6.775630 8.001835 24 C 6.297190 9.318513 9.916052 5.618719 7.141977 25 C 4.981782 7.998136 8.977039 4.480361 6.117879 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840136 3.617692 2.351920 4.946946 5.164067 30 C 6.926089 2.344010 3.609401 4.797782 4.726219 31 C 5.605757 1.355196 4.068102 3.686298 3.693445 32 H 7.985883 6.939519 6.856060 4.792243 3.124365 33 H 6.789756 3.441049 5.053235 4.292451 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225526 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048349 6.842609 37 H 4.424841 8.740826 11.367634 6.583237 7.290768 38 H 6.772131 10.820241 12.685223 7.990777 8.800913 39 H 7.122530 9.759212 9.755839 5.806795 7.471012 40 H 4.925250 7.378625 7.967720 3.632106 5.621580 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133626 43 H 7.366600 2.555099 4.509434 5.767361 5.456930 44 H 4.157034 2.315205 6.148260 3.360971 2.073204 45 H 3.491421 3.841728 6.773303 2.726983 2.042216 46 H 4.211111 4.652776 5.474001 2.623821 5.181773 47 H 3.465803 4.391635 6.574591 3.942371 5.961596 48 H 4.611161 3.471376 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434648 6.429272 0.000000 9 N 9.178086 11.261148 7.633484 0.000000 10 C 1.321678 1.358174 5.728693 9.946113 0.000000 11 C 2.204004 1.321411 5.667075 11.340666 2.086282 12 C 2.432035 3.602659 3.376795 10.053732 3.471245 13 C 3.301940 4.417500 2.973570 10.018738 4.295437 14 C 4.608444 5.901380 2.478528 10.053492 5.729353 15 C 5.741658 6.939646 3.172838 10.364796 6.787842 16 C 4.703139 6.428529 1.304543 8.894710 5.976554 17 C 6.014579 8.032200 2.306601 7.760990 7.330968 18 C 5.229327 7.360724 1.378566 6.863256 6.534603 19 C 8.242609 10.384625 6.487647 1.162970 9.095870 20 C 5.618644 7.859331 2.462813 5.393771 6.839198 21 C 6.527130 8.782894 3.732503 4.832395 7.702821 22 C 7.254020 9.505567 4.877744 3.510052 8.320537 23 C 7.185688 9.394219 5.090326 2.592351 8.158656 24 C 6.367252 8.532816 4.251914 3.511815 7.342847 25 C 5.532777 7.727637 2.870870 4.834555 6.643148 26 C 4.040230 4.387076 4.430798 11.355585 4.673329 27 C 4.418610 4.497350 5.187959 11.523990 4.802088 28 C 5.508331 5.082053 6.537528 12.838381 5.656927 29 C 6.200752 5.544854 7.212197 13.928792 6.332933 30 C 5.938003 5.451336 6.692971 13.799930 6.235322 31 C 4.926529 4.892789 5.367634 12.579617 5.455471 32 H 2.100652 2.150704 6.345830 9.643933 1.081798 33 H 3.232811 2.148434 6.164832 12.287100 3.146260 34 H 3.236933 5.018444 1.923269 8.170297 4.374820 35 H 5.085781 6.138603 3.322419 10.949545 6.146258 36 H 6.883007 8.920787 3.350368 7.716596 8.183113 37 H 6.890716 9.102528 4.073081 5.635881 8.091136 38 H 8.082439 10.314782 5.836248 3.491381 9.116771 39 H 6.632098 8.682421 4.891999 3.495051 7.487190 40 H 5.126852 7.214390 2.524148 5.648955 6.214520 41 H 4.205641 4.556725 4.930910 10.716224 4.600331 42 H 7.149783 6.273211 8.285407 14.930587 7.160746 43 H 6.734092 6.123886 7.453805 14.712531 7.004732 44 H 3.259346 3.960025 4.091319 10.986356 4.117526 45 H 2.515485 4.185657 2.765596 9.230706 3.745523 46 H 5.641786 6.968399 2.991345 9.638841 6.671274 47 H 6.638333 7.928665 3.469658 10.542122 7.746927 48 H 6.090853 6.953588 4.180228 11.327959 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386282 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211725 4.789070 4.819100 3.915589 4.673556 18 C 6.672459 4.387708 4.272789 3.671321 4.347497 19 C 10.377974 8.975829 8.934456 8.921990 9.263420 20 C 7.387288 5.369415 5.286384 4.934340 5.478749 21 C 8.374898 6.411906 6.531476 6.147081 6.769747 22 C 9.255037 7.492901 7.598800 7.345471 7.885330 23 C 9.259107 7.685870 7.634348 7.544826 7.934189 24 C 8.374586 6.841804 6.603042 6.599904 6.872073 25 C 7.397437 5.642482 5.347173 5.237727 5.561894 26 C 3.316194 2.517892 1.524981 2.537841 2.998738 27 C 3.735555 3.585940 2.534092 3.623079 3.665549 28 C 4.403931 4.727780 3.809470 4.770807 4.657942 29 C 4.715025 5.087901 4.353908 5.125970 5.096591 30 C 4.383792 4.399083 3.851565 4.424419 4.637557 31 C 3.688592 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589947 4.875656 5.919123 34 H 4.381079 2.658090 1.923804 2.480357 3.077308 35 H 4.916035 2.739053 2.169165 1.093557 2.154789 36 H 8.130261 5.747211 5.878398 4.951789 5.672669 37 H 8.615790 6.563378 6.822479 6.313264 7.047944 38 H 10.091284 8.353780 8.560460 8.276657 8.864349 39 H 8.625364 7.299630 6.944811 7.075908 7.213845 40 H 6.849612 5.155457 4.630765 4.613396 4.789709 41 H 4.018559 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176810 6.060450 43 H 5.032426 5.080069 4.700885 5.099366 5.350146 44 H 2.725446 1.091295 2.189207 2.816851 4.227865 45 H 3.301902 1.091380 2.177689 2.730016 4.176173 46 H 6.076298 4.224452 2.785718 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503056 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299709 6.767793 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128308 8.532100 7.909044 11.868540 8.753722 29 C 6.579228 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498362 7.771878 32 H 6.759462 7.926032 7.041827 8.887161 7.135279 33 H 5.733876 7.630304 7.224158 11.294904 8.086360 34 H 2.436318 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829346 2.742437 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883229 4.633996 2.675818 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782625 8.670870 13.633834 9.877283 44 H 3.386224 5.145632 5.014330 9.892372 6.135870 45 H 2.552526 3.923289 3.538366 8.138937 4.486234 46 H 2.767248 4.799248 4.189987 8.574628 5.085814 47 H 2.690991 4.482873 4.394823 9.432150 5.580342 48 H 3.436270 5.707381 5.404079 10.242600 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040302 9.082604 9.038867 7.930653 6.719309 27 C 8.705474 9.614349 9.370981 8.149445 7.063846 28 C 10.088794 10.997933 10.730239 9.486763 8.425422 29 C 10.851026 11.859850 11.718469 10.529483 9.386765 30 C 10.333769 11.442492 11.463918 10.369437 9.137856 31 C 8.979636 10.112100 10.194821 9.152678 7.889549 32 H 7.905824 8.355936 8.091663 7.332397 6.823921 33 H 9.102266 10.066499 10.126399 9.223654 8.166954 34 H 5.112898 6.007123 5.854244 4.737401 3.545481 35 H 6.804309 8.074512 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275413 5.287552 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257020 9.051280 8.676759 7.403517 6.419210 42 H 11.928315 12.926140 12.755881 11.546290 10.425410 43 H 11.064431 12.225361 12.329759 11.281030 10.016770 44 H 7.100251 8.259308 8.573402 7.796344 6.559607 45 H 5.426222 6.528720 6.830076 6.111414 4.920033 46 H 6.442874 7.429720 7.308384 6.150476 4.920326 47 H 6.778478 7.934057 8.088426 7.122536 5.810880 48 H 7.832886 8.935623 8.935811 7.822516 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645136 5.637828 6.466857 7.232461 7.238925 33 H 3.156609 3.668831 4.082599 4.086019 3.621150 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342489 9.148860 10.519230 11.167793 10.526110 38 H 10.060727 10.638008 12.023847 12.856396 12.392947 39 H 8.154349 8.188474 9.471587 10.606712 10.588454 40 H 5.900453 6.128587 7.467382 8.477609 8.320629 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985121 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008386 4.727611 5.639641 5.960342 5.406270 48 H 2.666760 3.192206 3.928295 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495174 0.000000 33 H 3.120137 4.161997 0.000000 34 H 4.435994 5.005961 4.958724 0.000000 35 H 2.832798 7.123843 4.789520 3.483054 0.000000 36 H 7.857477 8.727985 8.554358 5.229404 5.206396 37 H 9.148630 8.359685 9.279048 5.640867 6.817421 38 H 11.046513 9.108843 10.906930 7.030408 8.943291 39 H 9.448890 7.389522 9.498231 5.025212 8.085036 40 H 7.131745 6.464366 7.579248 2.761423 5.629917 41 H 3.369445 5.293504 4.221850 3.170550 4.522596 42 H 3.390731 8.017085 4.853218 6.933335 6.064456 43 H 2.136241 8.028735 4.130996 6.557885 4.576313 44 H 2.806421 5.154478 2.687442 3.641700 2.564516 45 H 4.106435 4.594264 3.791864 2.555333 3.019863 46 H 4.248284 7.414986 6.252113 2.655727 3.062789 47 H 4.428776 8.594207 6.840471 3.887189 2.514401 48 H 3.065554 7.890626 5.742572 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313402 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301538 4.959275 4.305051 0.000000 40 H 4.762317 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811214 10.096631 7.340868 5.439256 42 H 11.095207 12.250940 13.928007 11.582110 9.495989 43 H 9.728923 11.173598 13.144611 11.552255 9.241152 44 H 6.036961 7.111144 9.066927 8.311479 6.116848 45 H 4.829004 5.526281 7.347033 6.683726 4.608227 46 H 5.810307 6.879185 8.455282 6.376672 4.040568 47 H 5.373035 6.965488 8.863755 7.540659 5.153446 48 H 6.703478 8.112980 9.925165 8.087685 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985221 4.530356 0.000000 45 H 4.567437 7.199675 6.085393 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767562 4.406540 47 H 4.897050 6.874101 5.985670 4.912791 4.822186 48 H 3.556631 5.132392 4.544117 4.416971 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586232142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000023 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2458 1408. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000060 -0.000000058 -0.000000161 2 9 0.000000207 0.000000558 0.000000313 3 9 0.000000222 0.000000900 0.000000219 4 8 0.000000065 0.000000145 -0.000000166 5 7 0.000000181 0.000000134 0.000000305 6 7 0.000000092 -0.000000139 0.000000769 7 7 -0.000000114 0.000000156 0.000000789 8 7 -0.000000076 -0.000000116 -0.000000199 9 7 -0.000000411 -0.000001281 -0.000000631 10 6 0.000000231 -0.000000353 0.000000531 11 6 0.000000251 0.000000217 0.000000710 12 6 0.000000138 0.000000028 0.000000278 13 6 0.000000123 0.000000292 0.000000146 14 6 0.000000064 0.000000158 -0.000000103 15 6 -0.000000011 0.000000430 -0.000000286 16 6 -0.000000120 -0.000000023 -0.000000226 17 6 -0.000000102 -0.000000355 -0.000000427 18 6 -0.000000139 -0.000000406 -0.000000122 19 6 -0.000000359 -0.000001173 -0.000000589 20 6 -0.000000198 -0.000000529 -0.000000432 21 6 -0.000000250 -0.000000774 -0.000000473 22 6 -0.000000272 -0.000000978 -0.000000481 23 6 -0.000000356 -0.000000905 -0.000000504 24 6 -0.000000334 -0.000000680 -0.000000561 25 6 -0.000000203 -0.000000555 -0.000000359 26 6 0.000000182 0.000000508 0.000000197 27 6 0.000000209 0.000000552 0.000000150 28 6 0.000000200 0.000000809 0.000000226 29 6 0.000000315 0.000000969 0.000000348 30 6 0.000000264 0.000000867 0.000000395 31 6 0.000000095 0.000000685 0.000000230 32 1 0.000000148 -0.000000264 0.000000748 33 1 0.000000291 0.000000292 0.000000815 34 1 -0.000000052 -0.000000057 0.000000088 35 1 0.000000076 0.000000379 -0.000000017 36 1 -0.000000183 -0.000000518 -0.000000345 37 1 -0.000000260 -0.000000811 -0.000000339 38 1 -0.000000347 -0.000001154 -0.000000469 39 1 -0.000000266 -0.000000688 -0.000000517 40 1 -0.000000163 -0.000000360 -0.000000411 41 1 0.000000099 0.000000480 0.000000100 42 1 0.000000333 0.000001127 0.000000417 43 1 0.000000305 0.000000975 0.000000457 44 1 0.000000124 0.000000161 0.000000388 45 1 0.000000007 -0.000000062 0.000000305 46 1 -0.000000003 0.000000371 -0.000000386 47 1 -0.000000012 0.000000428 -0.000000453 48 1 0.000000067 0.000000620 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000446 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 0.000000040 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= 2.77D-11 DEPred=-1.00D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -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 --- 0.00226 0.00254 0.00296 0.00384 0.00441 Eigenvalues --- 0.00810 0.00950 0.01337 0.01471 0.01632 Eigenvalues --- 0.01794 0.01900 0.02039 0.02067 0.02073 Eigenvalues --- 0.02129 0.02143 0.02154 0.02174 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02262 0.02273 0.02295 0.02405 Eigenvalues --- 0.02459 0.02489 0.03099 0.04528 0.04698 Eigenvalues --- 0.04829 0.05175 0.05483 0.05557 0.05585 Eigenvalues --- 0.05719 0.06027 0.06207 0.06628 0.07254 Eigenvalues --- 0.07408 0.08430 0.08759 0.09790 0.12547 Eigenvalues --- 0.15101 0.15386 0.15836 0.15935 0.15940 Eigenvalues --- 0.15993 0.16001 0.16005 0.16015 0.16019 Eigenvalues --- 0.16033 0.16131 0.16162 0.16913 0.18737 Eigenvalues --- 0.19262 0.19374 0.20773 0.21595 0.22041 Eigenvalues --- 0.22256 0.22539 0.22981 0.23371 0.23696 Eigenvalues --- 0.24056 0.24484 0.24642 0.24820 0.24987 Eigenvalues --- 0.25059 0.25177 0.25803 0.25891 0.26954 Eigenvalues --- 0.27288 0.28732 0.29371 0.29819 0.31063 Eigenvalues --- 0.32549 0.33622 0.34355 0.34448 0.34528 Eigenvalues --- 0.34622 0.34699 0.34797 0.34815 0.35340 Eigenvalues --- 0.35414 0.35453 0.35460 0.35494 0.35514 Eigenvalues --- 0.35719 0.35971 0.36012 0.36517 0.36755 Eigenvalues --- 0.39196 0.40529 0.40994 0.41868 0.42321 Eigenvalues --- 0.43122 0.44091 0.45270 0.45482 0.46496 Eigenvalues --- 0.46718 0.46851 0.47032 0.47503 0.47662 Eigenvalues --- 0.47970 0.48257 0.49290 0.51086 0.52239 Eigenvalues --- 0.52808 0.54111 0.54274 0.56377 0.59258 Eigenvalues --- 0.63299 0.67355 1.26065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.54696133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26437296D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.905806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977251 6.694371 2 9 0 -2.005373 10.811605 2.790466 3 9 0 2.380433 9.362868 -0.051218 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112906 11.207001 5.095352 6 7 0 2.111531 10.935101 5.962638 7 7 0 2.702780 12.624643 4.577916 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763370 4.203116 11.978397 10 6 0 3.037979 11.809911 5.611594 11 6 0 1.483546 12.211767 4.279369 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340586 4.375885 15 6 0 -1.363104 7.114364 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278567 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109181 6.369128 10.064296 22 6 0 0.820814 5.793659 10.914438 23 6 0 2.016783 5.278592 10.393130 24 6 0 2.266413 5.349673 9.015733 25 6 0 1.326837 5.924516 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865142 6.126130 33 1 0 0.841859 12.607241 3.504398 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732899 7.070634 8.958192 37 1 0 -1.018899 6.784578 10.485370 38 1 0 0.632235 5.747696 11.981608 39 1 0 3.191801 4.952174 8.612747 40 1 0 1.515699 5.973304 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446206 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358734 44 1 0 -0.939516 11.090520 4.826721 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479547 6.497707 3.633357 47 1 0 -2.255033 6.509365 3.635957 48 1 0 -1.366242 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441765 3.897756 5.612008 2.845487 0.000000 6 N 5.920275 5.198733 6.221792 3.090978 1.350321 7 N 7.628556 5.352456 5.672034 4.495792 2.192064 8 N 2.556261 5.270060 7.413333 2.768833 4.376027 9 N 9.350309 12.703094 13.162340 9.025008 10.171316 10 C 7.203511 5.864365 6.203856 4.066309 2.082285 11 C 6.599078 4.043494 5.260667 3.805924 1.346386 12 C 4.088017 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984417 5.918961 18 C 2.543650 6.355798 8.782930 4.081287 5.337501 19 C 8.190296 11.585779 12.261008 7.989886 9.170519 20 C 3.983503 7.641125 9.482817 4.759614 6.048889 21 C 4.700519 8.731537 10.839017 6.081961 7.041940 22 C 6.074956 9.958215 11.636893 6.969665 7.953072 23 C 6.765799 10.227046 11.220426 6.775630 8.001842 24 C 6.297188 9.318520 9.916065 5.618731 7.142007 25 C 4.981780 7.998144 8.977052 4.480375 6.117911 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985892 6.939509 6.856033 4.792245 3.124365 33 H 6.789739 3.441038 5.053274 4.292476 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048348 6.842607 37 H 4.424842 8.740803 11.367618 6.583218 7.290728 38 H 6.772132 10.820224 12.685211 7.990764 8.800885 39 H 7.122528 9.759227 9.755861 5.806815 7.471060 40 H 4.925247 7.378643 7.967744 3.632136 5.621636 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133619 43 H 7.366597 2.555098 4.509434 5.767361 5.456923 44 H 4.157021 2.315205 6.148263 3.360971 2.073203 45 H 3.491419 3.841731 6.773302 2.726982 2.042217 46 H 4.211115 4.652776 5.474004 2.623818 5.181775 47 H 3.465808 4.391634 6.574593 3.942369 5.961596 48 H 4.611165 3.471378 4.882539 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429284 0.000000 9 N 9.178101 11.261176 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946140 0.000000 11 C 2.204004 1.321411 5.667082 11.340683 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301935 4.417505 2.973570 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014589 8.032200 2.306602 7.760988 7.330976 18 C 5.229337 7.360732 1.378566 6.863255 6.534615 19 C 8.242625 10.384651 6.487646 1.162970 9.095897 20 C 5.618656 7.859344 2.462813 5.393771 6.839214 21 C 6.527118 8.782878 3.732500 4.832395 7.702811 22 C 7.254012 9.505559 4.877741 3.510052 8.320533 23 C 7.185703 9.394241 5.090325 2.592351 8.158680 24 C 6.367290 8.532868 4.251916 3.511815 7.342899 25 C 5.532818 7.727686 2.870873 4.834555 6.643199 26 C 4.040217 4.387077 4.430798 11.355586 4.673319 27 C 4.418592 4.497356 5.187960 11.523992 4.802075 28 C 5.508310 5.082055 6.537529 12.838384 5.656910 29 C 6.200733 5.544848 7.212198 13.928794 6.332915 30 C 5.937988 5.451326 6.692971 13.799930 6.235305 31 C 4.926518 4.892781 5.367633 12.579617 5.455458 32 H 2.100652 2.150704 6.345845 9.643968 1.081798 33 H 3.232811 2.148434 6.164838 12.287115 3.146260 34 H 3.236935 5.018462 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883018 8.920786 3.350368 7.716593 8.183122 37 H 6.890685 9.102487 4.073075 5.635882 8.091102 38 H 8.082418 10.314757 5.836245 3.491381 9.116750 39 H 6.632154 8.682498 4.892003 3.495051 7.487265 40 H 5.126917 7.214468 2.524155 5.648955 6.214597 41 H 4.205623 4.556738 4.930912 10.716227 4.600321 42 H 7.149764 6.273204 8.285407 14.930589 7.160726 43 H 6.734079 6.123872 7.453804 14.712531 7.004715 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185657 2.765594 9.230701 3.745526 46 H 5.641782 6.968410 2.991344 9.638838 6.671276 47 H 6.638333 7.928670 3.469657 10.542119 7.746928 48 H 6.090846 6.953592 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481358 17 C 7.211719 4.789063 4.819098 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377990 8.975827 8.934456 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374878 6.411883 6.531464 6.147077 6.769750 22 C 9.255023 7.492882 7.598790 7.345468 7.885332 23 C 9.259121 7.685868 7.634347 7.544825 7.934187 24 C 8.374626 6.841818 6.603051 6.599906 6.872067 25 C 7.397476 5.642498 5.347184 5.237730 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125970 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688589 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589960 4.875659 5.919135 34 H 4.381096 2.658091 1.923804 2.480358 3.077306 35 H 4.916031 2.739054 2.169165 1.093557 2.154789 36 H 8.130254 5.747205 5.878396 4.951789 5.672673 37 H 8.615745 6.563340 6.822457 6.313257 7.047949 38 H 10.091255 8.353752 8.560444 8.276652 8.864353 39 H 8.625426 7.299657 6.944829 7.075912 7.213836 40 H 6.849678 5.155492 4.630789 4.613402 4.789698 41 H 4.018580 3.824974 2.724823 3.863039 3.818562 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032418 5.080070 4.700885 5.099365 5.350147 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076310 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874460 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616176 11.498362 7.771877 32 H 6.759471 7.926046 7.041844 8.887195 7.135301 33 H 5.733875 7.630291 7.224155 11.294918 8.086362 34 H 2.436319 4.187177 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408380 40 H 3.782288 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386217 5.145620 5.014320 9.892368 6.135862 45 H 2.552527 3.923283 3.538360 8.138932 4.486228 46 H 2.767248 4.799251 4.189988 8.574625 5.085814 47 H 2.690992 4.482877 4.394825 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082595 9.038867 7.930663 6.719320 27 C 8.705464 9.614342 9.370983 8.149457 7.063859 28 C 10.088784 10.997925 10.730241 9.486775 8.425434 29 C 10.851016 11.859841 11.718470 10.529494 9.386776 30 C 10.333757 11.442482 11.463918 10.369447 9.137866 31 C 8.979624 10.112090 10.194820 9.152687 7.889558 32 H 7.905820 8.355937 8.091694 7.332456 6.823978 33 H 9.102241 10.066481 10.126410 9.223691 8.166990 34 H 5.112888 6.007114 5.854244 4.737411 3.545494 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287545 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676761 7.403530 6.419224 42 H 11.928305 12.926132 12.755882 11.546301 10.425421 43 H 11.064418 12.225350 12.329758 11.281039 10.016779 44 H 7.100225 8.259286 8.573396 7.796354 6.559619 45 H 5.426197 6.528698 6.830070 6.111426 4.920048 46 H 6.442878 7.429723 7.308381 6.150468 4.920317 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637809 6.466833 7.232436 7.238905 33 H 3.156628 3.668864 4.082633 4.086042 3.621159 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302353 8.315329 9.603056 10.032398 9.217267 37 H 8.342469 9.148841 10.519212 11.167773 10.526088 38 H 10.060712 10.637995 12.023833 12.856382 12.392932 39 H 8.154367 8.188495 9.471608 10.606732 10.588471 40 H 5.900476 6.128612 7.467406 8.477631 8.320649 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324003 3.654302 4.734722 5.439767 5.222878 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005969 4.958743 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.728000 8.554342 5.229405 5.206397 37 H 9.148608 8.359657 9.278998 5.640850 6.817412 38 H 11.046497 9.108828 10.906897 7.030395 8.943286 39 H 9.448907 7.389606 9.498290 5.025229 8.085042 40 H 7.131766 6.464448 7.579309 2.761453 5.629924 41 H 3.369445 5.293488 4.221887 3.170551 4.522595 42 H 3.390731 8.017057 4.853240 6.933336 6.064454 43 H 2.136240 8.028714 4.130997 6.557886 4.576310 44 H 2.806423 5.154479 2.687430 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019868 46 H 4.248286 7.414986 6.252132 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890619 5.742586 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301529 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811197 10.096619 7.340891 5.439283 42 H 11.095207 12.250921 13.927993 11.582130 9.496010 43 H 9.728920 11.173576 13.144594 11.552272 9.241170 44 H 6.036949 7.111101 9.066895 8.311502 6.116877 45 H 4.828999 5.526239 7.347002 6.683749 4.608261 46 H 5.810310 6.879192 8.455287 6.376661 4.040552 47 H 5.373041 6.965504 8.863767 7.540642 5.153424 48 H 6.703481 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057687 4.767559 4.406539 47 H 4.897052 6.874102 5.985670 4.912787 4.822188 48 H 3.556631 5.132394 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583760390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000021 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000024 -0.000000113 -0.000000142 2 9 0.000000196 0.000000580 0.000000314 3 9 0.000000248 0.000000883 0.000000214 4 8 0.000000080 0.000000143 -0.000000047 5 7 0.000000026 -0.000000017 0.000000647 6 7 0.000000080 -0.000000135 0.000000451 7 7 0.000000399 0.000000034 0.000000877 8 7 -0.000000057 -0.000000125 -0.000000324 9 7 -0.000000430 -0.000001288 -0.000000651 10 6 0.000000065 -0.000000055 0.000000625 11 6 0.000000210 0.000000090 0.000000670 12 6 0.000000141 0.000000089 0.000000286 13 6 0.000000039 0.000000262 0.000000082 14 6 0.000000021 0.000000193 -0.000000110 15 6 0.000000002 0.000000457 -0.000000297 16 6 -0.000000044 0.000000011 -0.000000155 17 6 -0.000000199 -0.000000319 -0.000000345 18 6 -0.000000173 -0.000000370 -0.000000250 19 6 -0.000000359 -0.000001125 -0.000000581 20 6 -0.000000192 -0.000000554 -0.000000408 21 6 -0.000000269 -0.000000811 -0.000000377 22 6 -0.000000324 -0.000000985 -0.000000467 23 6 -0.000000288 -0.000000965 -0.000000482 24 6 -0.000000232 -0.000000715 -0.000000461 25 6 -0.000000224 -0.000000475 -0.000000449 26 6 0.000000156 0.000000475 0.000000180 27 6 0.000000155 0.000000583 0.000000176 28 6 0.000000179 0.000000840 0.000000233 29 6 0.000000310 0.000000935 0.000000359 30 6 0.000000258 0.000000872 0.000000396 31 6 0.000000187 0.000000648 0.000000267 32 1 0.000000077 -0.000000273 0.000000705 33 1 0.000000197 0.000000362 0.000000701 34 1 -0.000000043 -0.000000014 -0.000000002 35 1 0.000000086 0.000000351 0.000000000 36 1 -0.000000201 -0.000000480 -0.000000385 37 1 -0.000000247 -0.000000857 -0.000000353 38 1 -0.000000358 -0.000001170 -0.000000485 39 1 -0.000000256 -0.000000667 -0.000000535 40 1 -0.000000150 -0.000000345 -0.000000405 41 1 0.000000114 0.000000466 0.000000096 42 1 0.000000327 0.000001137 0.000000411 43 1 0.000000309 0.000000984 0.000000442 44 1 0.000000120 0.000000173 0.000000434 45 1 0.000000053 -0.000000098 0.000000245 46 1 -0.000000011 0.000000356 -0.000000387 47 1 -0.000000014 0.000000424 -0.000000457 48 1 0.000000062 0.000000609 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000026 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= -2.73D-11 DEPred=-9.91D-12 R= 2.75D+00 Trust test= 2.75D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -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 0.00246 0.00307 0.00384 0.00475 Eigenvalues --- 0.00811 0.00948 0.01340 0.01476 0.01632 Eigenvalues --- 0.01794 0.01900 0.02038 0.02067 0.02075 Eigenvalues --- 0.02129 0.02143 0.02155 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02262 0.02275 0.02295 0.02405 Eigenvalues --- 0.02458 0.02489 0.03098 0.04531 0.04701 Eigenvalues --- 0.04848 0.05176 0.05488 0.05558 0.05581 Eigenvalues --- 0.05674 0.06010 0.06222 0.06618 0.07166 Eigenvalues --- 0.07396 0.08434 0.08775 0.09789 0.12569 Eigenvalues --- 0.15109 0.15406 0.15829 0.15937 0.15951 Eigenvalues --- 0.15993 0.16001 0.16005 0.16014 0.16020 Eigenvalues --- 0.16034 0.16129 0.16171 0.16940 0.18725 Eigenvalues --- 0.19278 0.19480 0.20788 0.21598 0.22040 Eigenvalues --- 0.22228 0.22526 0.22983 0.23381 0.23700 Eigenvalues --- 0.24059 0.24481 0.24672 0.24821 0.24995 Eigenvalues --- 0.25062 0.25177 0.25811 0.25903 0.26970 Eigenvalues --- 0.27300 0.28775 0.29370 0.29824 0.31068 Eigenvalues --- 0.32550 0.33659 0.34380 0.34448 0.34530 Eigenvalues --- 0.34642 0.34698 0.34795 0.34835 0.35340 Eigenvalues --- 0.35414 0.35452 0.35461 0.35495 0.35514 Eigenvalues --- 0.35718 0.35972 0.36022 0.36558 0.36760 Eigenvalues --- 0.39194 0.40546 0.40999 0.41862 0.42329 Eigenvalues --- 0.43135 0.44085 0.45285 0.45485 0.46504 Eigenvalues --- 0.46709 0.46849 0.47021 0.47519 0.47694 Eigenvalues --- 0.47981 0.48285 0.49349 0.51090 0.52322 Eigenvalues --- 0.52766 0.54110 0.54275 0.56361 0.59262 Eigenvalues --- 0.63360 0.67469 1.26070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.22893777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14254717D-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 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 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2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000018 0.000004 NO Predicted change in Energy=-6.181676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977251 6.694373 2 9 0 -2.005375 10.811610 2.790465 3 9 0 2.380426 9.362860 -0.051221 4 8 0 1.084752 8.431531 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111525 10.935100 5.962652 7 7 0 2.702801 12.624620 4.577915 8 7 0 -0.487057 7.380680 6.491408 9 7 0 3.763377 4.203126 11.978395 10 6 0 3.037983 11.809899 5.611606 11 6 0 1.483567 12.211749 4.279361 12 6 0 -0.111176 10.438714 5.109423 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350910 8.340591 4.375886 15 6 0 -1.363112 7.114368 3.453562 16 6 0 -1.472200 7.893357 5.806946 17 6 0 -2.182725 7.278567 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980401 4.686041 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109193 6.369102 10.064292 22 6 0 0.820804 5.793636 10.914435 23 6 0 2.016787 5.278598 10.393129 24 6 0 2.266428 5.349705 9.015736 25 6 0 1.326850 5.924547 8.174059 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182085 9.293444 1.967005 28 6 0 1.293241 9.720933 0.652485 29 6 0 0.324968 10.502237 0.040649 30 6 0 -0.793886 10.863896 0.784489 31 6 0 -0.902679 10.436145 2.097902 32 1 0 3.987972 11.865128 6.126151 33 1 0 0.841891 12.607219 3.504378 34 1 0 0.914041 7.995904 5.326339 35 1 0 -2.211647 8.972417 4.139678 36 1 0 -2.732901 7.070634 8.958192 37 1 0 -1.018922 6.784529 10.485366 38 1 0 0.632215 5.747652 11.981602 39 1 0 3.191827 4.952229 8.612752 40 1 0 1.515722 5.973354 7.107561 41 1 0 1.958472 8.684675 2.413067 42 1 0 0.446201 10.817710 -0.989489 43 1 0 -1.583708 11.472972 0.358732 44 1 0 -0.939513 11.090527 4.826716 45 1 0 -0.259671 10.114534 6.140911 46 1 0 -0.479555 6.497710 3.633356 47 1 0 -2.255041 6.509371 3.635960 48 1 0 -1.366251 7.421433 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441767 3.897761 5.612011 2.845482 0.000000 6 N 5.920270 5.198738 6.221810 3.090982 1.350321 7 N 7.628560 5.352467 5.672029 4.495778 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350310 12.703094 13.162336 9.025007 10.171306 10 C 7.203508 5.864373 6.203870 4.066305 2.082285 11 C 6.599086 4.043503 5.260653 3.805908 1.346386 12 C 4.088022 3.017384 5.830763 2.422730 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847640 15 C 3.716402 3.810747 5.599402 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262555 17 C 1.715142 6.339956 9.530209 4.984417 5.918962 18 C 2.543650 6.355801 8.782929 4.081287 5.337499 19 C 8.190298 11.585780 12.261004 7.989885 9.170510 20 C 3.983503 7.641128 9.482815 4.759614 6.048884 21 C 4.700519 8.731548 10.839022 6.081970 7.041955 22 C 6.074956 9.958224 11.636898 6.969672 7.953082 23 C 6.765800 10.227047 11.220423 6.775629 8.001834 24 C 6.297190 9.318514 9.916054 5.618720 7.141980 25 C 4.981782 7.998137 8.977041 4.480363 6.117883 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688282 29 C 7.840136 3.617692 2.351920 4.946946 5.164066 30 C 6.926089 2.344010 3.609401 4.797782 4.726218 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985885 6.939518 6.856055 4.792243 3.124365 33 H 6.789753 3.441047 5.053242 4.292455 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225527 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048349 6.842609 37 H 4.424841 8.740822 11.367631 6.583233 7.290760 38 H 6.772131 10.820238 12.685220 7.990774 8.800906 39 H 7.122530 9.759214 9.755842 5.806798 7.471018 40 H 4.925250 7.378628 7.967724 3.632111 5.621589 41 H 6.562391 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133625 43 H 7.366600 2.555099 4.509434 5.767361 5.456929 44 H 4.157032 2.315205 6.148260 3.360971 2.073204 45 H 3.491421 3.841729 6.773303 2.726983 2.042216 46 H 4.211112 4.652775 5.474001 2.623820 5.181773 47 H 3.465803 4.391635 6.574592 3.942371 5.961596 48 H 4.611162 3.471376 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429273 0.000000 9 N 9.178085 11.261149 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946114 0.000000 11 C 2.204004 1.321411 5.667075 11.340666 2.086282 12 C 2.432036 3.602659 3.376794 10.053730 3.471245 13 C 3.301939 4.417501 2.973570 10.018737 4.295436 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939647 3.172838 10.364796 6.787842 16 C 4.703140 6.428530 1.304543 8.894709 5.976555 17 C 6.014581 8.032200 2.306601 7.760989 7.330969 18 C 5.229328 7.360725 1.378566 6.863256 6.534605 19 C 8.242609 10.384626 6.487647 1.162970 9.095872 20 C 5.618645 7.859332 2.462813 5.393771 6.839199 21 C 6.527126 8.782889 3.732503 4.832395 7.702817 22 C 7.254017 9.505563 4.877743 3.510052 8.320534 23 C 7.185688 9.394220 5.090325 2.592351 8.158658 24 C 6.367256 8.532823 4.251914 3.511815 7.342853 25 C 5.532782 7.727644 2.870871 4.834555 6.643155 26 C 4.040228 4.387076 4.430798 11.355584 4.673327 27 C 4.418607 4.497351 5.187959 11.523990 4.802085 28 C 5.508327 5.082053 6.537528 12.838381 5.656924 29 C 6.200748 5.544852 7.212197 13.928792 6.332930 30 C 5.938001 5.451334 6.692971 13.799929 6.235319 31 C 4.926527 4.892788 5.367634 12.579616 5.455468 32 H 2.100652 2.150704 6.345831 9.643935 1.081798 33 H 3.232811 2.148434 6.164833 12.287100 3.146260 34 H 3.236933 5.018447 1.923269 8.170296 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883009 8.920787 3.350368 7.716596 8.183115 37 H 6.890710 9.102520 4.073080 5.635881 8.091128 38 H 8.082433 10.314776 5.836247 3.491381 9.116765 39 H 6.632105 8.682432 4.891999 3.495051 7.487200 40 H 5.126862 7.214402 2.524150 5.648955 6.214532 41 H 4.205638 4.556727 4.930910 10.716224 4.600328 42 H 7.149780 6.273209 8.285407 14.930586 7.160742 43 H 6.734090 6.123884 7.453805 14.712530 7.004729 44 H 3.259346 3.960024 4.091318 10.986354 4.117526 45 H 2.515487 4.185657 2.765595 9.230704 3.745523 46 H 5.641785 6.968400 2.991346 9.638842 6.671274 47 H 6.638333 7.928666 3.469658 10.542122 7.746927 48 H 6.090852 6.953589 4.180228 11.327960 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211724 4.789068 4.819100 3.915589 4.673556 18 C 6.672459 4.387706 4.272789 3.671321 4.347498 19 C 10.377974 8.975827 8.934455 8.921990 9.263420 20 C 7.387288 5.369414 5.286383 4.934340 5.478749 21 C 8.374893 6.411901 6.531474 6.147080 6.769748 22 C 9.255033 7.492896 7.598798 7.345471 7.885331 23 C 9.259108 7.685868 7.634347 7.544826 7.934189 24 C 8.374591 6.841805 6.603043 6.599905 6.872072 25 C 7.397442 5.642484 5.347174 5.237727 5.561894 26 C 3.316196 2.517892 1.524981 2.537841 2.998738 27 C 3.735558 3.585940 2.534092 3.623080 3.665549 28 C 4.403932 4.727779 3.809470 4.770807 4.657942 29 C 4.715026 5.087901 4.353908 5.125970 5.096591 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589949 4.875656 5.919125 34 H 4.381081 2.658090 1.923804 2.480357 3.077308 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130260 5.747210 5.878398 4.951789 5.672670 37 H 8.615781 6.563371 6.822475 6.313263 7.047945 38 H 10.091277 8.353774 8.560457 8.276656 8.864351 39 H 8.625373 7.299634 6.944814 7.075909 7.213844 40 H 6.849622 5.155462 4.630769 4.613397 4.789708 41 H 4.018562 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176810 6.060450 43 H 5.032424 5.080069 4.700885 5.099366 5.350146 44 H 2.725445 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076299 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909044 11.868540 8.753722 29 C 6.579229 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739382 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771878 32 H 6.759463 7.926034 7.041830 8.887164 7.135281 33 H 5.733876 7.630301 7.224157 11.294904 8.086359 34 H 2.436318 4.187176 3.172122 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607433 2.940127 37 H 4.829346 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034055 2.686795 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519901 8.782624 8.670870 13.633833 9.877283 44 H 3.386223 5.145630 5.014328 9.892370 6.135868 45 H 2.552526 3.923288 3.538364 8.138935 4.486232 46 H 2.767248 4.799249 4.189988 8.574629 5.085815 47 H 2.690992 4.482874 4.394824 9.432150 5.580343 48 H 3.436270 5.707382 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040299 9.082602 9.038867 7.930654 6.719311 27 C 8.705472 9.614348 9.370981 8.149447 7.063848 28 C 10.088792 10.997931 10.730238 9.486765 8.425424 29 C 10.851024 11.859848 11.718468 10.529485 9.386766 30 C 10.333766 11.442489 11.463917 10.369439 9.137858 31 C 8.979634 10.112098 10.194820 9.152679 7.889550 32 H 7.905822 8.355934 8.091666 7.332404 6.823929 33 H 9.102260 10.066494 10.126399 9.223659 8.166959 34 H 5.112895 6.007120 5.854244 4.737402 3.545483 35 H 6.804308 8.074511 8.404142 7.546730 6.171443 36 H 2.932481 4.252814 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051278 8.676759 7.403519 6.419212 42 H 11.928313 12.926138 12.755881 11.546291 10.425412 43 H 11.064428 12.225358 12.329759 11.281031 10.016771 44 H 7.100246 8.259303 8.573400 7.796344 6.559608 45 H 5.426217 6.528715 6.830074 6.111415 4.920035 46 H 6.442876 7.429721 7.308385 6.150476 4.920325 47 H 6.778480 7.934059 8.088427 7.122535 5.810878 48 H 7.832887 8.935623 8.935811 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645134 5.637824 6.466852 7.232456 7.238921 33 H 3.156612 3.668836 4.082605 4.086023 3.621151 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217269 37 H 8.342485 9.148856 10.519227 11.167789 10.526106 38 H 10.060724 10.638005 12.023844 12.856393 12.392944 39 H 8.154351 8.188477 9.471590 10.606715 10.588456 40 H 5.900457 6.128591 7.467386 8.477613 8.320633 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008387 4.727611 5.639642 5.960343 5.406270 48 H 2.666760 3.192206 3.928295 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495172 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005961 4.958727 0.000000 35 H 2.832798 7.123842 4.789518 3.483054 0.000000 36 H 7.857477 8.727987 8.554356 5.229404 5.206396 37 H 9.148626 8.359679 9.279038 5.640864 6.817419 38 H 11.046510 9.108838 10.906922 7.030405 8.943290 39 H 9.448892 7.389533 9.498240 5.025214 8.085037 40 H 7.131749 6.464378 7.579257 2.761427 5.629919 41 H 3.369445 5.293501 4.221856 3.170550 4.522596 42 H 3.390731 8.017080 4.853221 6.933335 6.064456 43 H 2.136241 8.028731 4.130997 6.557885 4.576312 44 H 2.806421 5.154478 2.687440 3.641700 2.564515 45 H 4.106435 4.594265 3.791863 2.555332 3.019863 46 H 4.248284 7.414985 6.252116 2.655727 3.062789 47 H 4.428776 8.594207 6.840472 3.887189 2.514401 48 H 3.065554 7.890625 5.742574 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313405 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762316 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811211 10.096629 7.340872 5.439261 42 H 11.095207 12.250936 13.928004 11.582113 9.495993 43 H 9.728922 11.173594 13.144607 11.552258 9.241155 44 H 6.036959 7.111136 9.066920 8.311482 6.116853 45 H 4.829003 5.526273 7.347026 6.683729 4.608232 46 H 5.810308 6.879188 8.455284 6.376671 4.040567 47 H 5.373036 6.965491 8.863758 7.540657 5.153443 48 H 6.703478 8.112981 9.925166 8.087685 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085393 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767561 4.406540 47 H 4.897050 6.874102 5.985670 4.912790 4.822187 48 H 3.556631 5.132393 4.544117 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586231739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 395. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3641 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000074 -0.000000058 -0.000000196 2 9 0.000000201 0.000000559 0.000000315 3 9 0.000000224 0.000000897 0.000000221 4 8 0.000000038 0.000000142 -0.000000086 5 7 0.000000195 0.000000114 0.000000355 6 7 0.000000093 -0.000000152 0.000000684 7 7 -0.000000047 0.000000131 0.000000772 8 7 -0.000000086 -0.000000127 -0.000000202 9 7 -0.000000414 -0.000001284 -0.000000635 10 6 0.000000198 -0.000000315 0.000000607 11 6 0.000000216 0.000000214 0.000000694 12 6 0.000000115 0.000000045 0.000000302 13 6 0.000000119 0.000000270 0.000000135 14 6 0.000000050 0.000000201 -0.000000094 15 6 0.000000001 0.000000423 -0.000000298 16 6 -0.000000082 -0.000000011 -0.000000203 17 6 -0.000000115 -0.000000357 -0.000000377 18 6 -0.000000131 -0.000000386 -0.000000213 19 6 -0.000000369 -0.000001158 -0.000000591 20 6 -0.000000203 -0.000000540 -0.000000408 21 6 -0.000000249 -0.000000781 -0.000000435 22 6 -0.000000274 -0.000000985 -0.000000479 23 6 -0.000000342 -0.000000915 -0.000000510 24 6 -0.000000313 -0.000000689 -0.000000527 25 6 -0.000000190 -0.000000555 -0.000000383 26 6 0.000000171 0.000000507 0.000000189 27 6 0.000000185 0.000000563 0.000000161 28 6 0.000000221 0.000000800 0.000000237 29 6 0.000000295 0.000000971 0.000000344 30 6 0.000000261 0.000000870 0.000000390 31 6 0.000000141 0.000000667 0.000000257 32 1 0.000000148 -0.000000264 0.000000745 33 1 0.000000281 0.000000298 0.000000794 34 1 -0.000000034 -0.000000029 0.000000011 35 1 0.000000070 0.000000362 -0.000000017 36 1 -0.000000186 -0.000000512 -0.000000346 37 1 -0.000000261 -0.000000813 -0.000000347 38 1 -0.000000349 -0.000001156 -0.000000474 39 1 -0.000000268 -0.000000684 -0.000000521 40 1 -0.000000168 -0.000000351 -0.000000411 41 1 0.000000105 0.000000479 0.000000093 42 1 0.000000332 0.000001130 0.000000412 43 1 0.000000305 0.000000977 0.000000455 44 1 0.000000129 0.000000160 0.000000391 45 1 0.000000019 -0.000000071 0.000000289 46 1 -0.000000011 0.000000367 -0.000000387 47 1 -0.000000014 0.000000429 -0.000000451 48 1 0.000000067 0.000000615 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000029 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= 4.96D-11 DEPred=-6.18D-12 R=-8.02D+00 Trust test=-8.02D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -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 --- 0.00228 0.00251 0.00297 0.00383 0.00439 Eigenvalues --- 0.00811 0.00950 0.01338 0.01471 0.01632 Eigenvalues --- 0.01794 0.01901 0.02038 0.02067 0.02073 Eigenvalues --- 0.02129 0.02143 0.02154 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02262 0.02273 0.02295 0.02404 Eigenvalues --- 0.02459 0.02489 0.03099 0.04529 0.04702 Eigenvalues --- 0.04830 0.05175 0.05486 0.05558 0.05585 Eigenvalues --- 0.05717 0.06031 0.06207 0.06624 0.07244 Eigenvalues --- 0.07405 0.08431 0.08761 0.09793 0.12548 Eigenvalues --- 0.15104 0.15398 0.15832 0.15936 0.15943 Eigenvalues --- 0.15993 0.16001 0.16005 0.16015 0.16020 Eigenvalues --- 0.16033 0.16132 0.16168 0.16924 0.18748 Eigenvalues --- 0.19265 0.19388 0.20778 0.21592 0.22042 Eigenvalues --- 0.22258 0.22539 0.22984 0.23374 0.23700 Eigenvalues --- 0.24057 0.24486 0.24646 0.24822 0.24993 Eigenvalues --- 0.25060 0.25178 0.25806 0.25902 0.26957 Eigenvalues --- 0.27288 0.28751 0.29372 0.29822 0.31072 Eigenvalues --- 0.32551 0.33641 0.34369 0.34448 0.34528 Eigenvalues --- 0.34633 0.34699 0.34801 0.34822 0.35341 Eigenvalues --- 0.35414 0.35452 0.35460 0.35494 0.35515 Eigenvalues --- 0.35719 0.35972 0.36021 0.36539 0.36771 Eigenvalues --- 0.39192 0.40548 0.40975 0.41858 0.42324 Eigenvalues --- 0.43133 0.44089 0.45272 0.45485 0.46493 Eigenvalues --- 0.46720 0.46851 0.47047 0.47508 0.47679 Eigenvalues --- 0.47970 0.48263 0.49311 0.51092 0.52255 Eigenvalues --- 0.52823 0.54109 0.54288 0.56383 0.59267 Eigenvalues --- 0.63329 0.67402 1.26065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.34476445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28084668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 -0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 0.00000 0.00000 -0.00000 -0.00000 0.03941 D14 -1.56875 0.00000 0.00000 0.00001 0.00001 -1.56874 D15 2.56797 0.00000 0.00000 0.00001 0.00001 2.56798 D16 0.52849 0.00000 0.00000 0.00001 0.00001 0.52850 D17 1.53701 0.00000 0.00000 0.00001 0.00001 1.53702 D18 -0.60946 0.00000 0.00000 0.00002 0.00002 -0.60945 D19 -2.64894 0.00000 0.00000 0.00002 0.00002 -2.64893 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91560 0.00000 0.00000 0.00001 0.00001 0.91560 D31 3.03150 0.00000 0.00000 0.00001 0.00001 3.03151 D32 -1.13779 0.00000 0.00000 0.00001 0.00001 -1.13779 D33 3.04616 0.00000 0.00000 0.00000 0.00000 3.04617 D34 -1.12112 0.00000 0.00000 0.00000 0.00000 -1.12112 D35 0.99277 0.00000 0.00000 0.00000 0.00000 0.99278 D36 -1.14974 0.00000 0.00000 0.00000 0.00000 -1.14974 D37 0.96616 0.00000 0.00000 0.00000 0.00000 0.96617 D38 3.08006 -0.00000 0.00000 0.00000 0.00000 3.08006 D39 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05278 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 -0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00000 0.00000 -1.03440 D44 1.02945 -0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D50 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 -0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 0.00000 0.00000 0.00000 0.00000 3.10183 D56 -1.09024 0.00000 0.00000 0.00000 0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 0.00000 0.00000 -1.13356 D58 0.96193 -0.00000 0.00000 0.00000 0.00000 0.96193 D59 3.05305 0.00000 0.00000 0.00000 0.00000 3.05305 D60 3.08506 -0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 0.00000 0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 0.00000 0.00000 0.98848 D63 2.36089 -0.00000 0.00000 -0.00000 -0.00000 2.36089 D64 -0.80861 -0.00000 0.00000 -0.00000 -0.00000 -0.80861 D65 -1.77172 -0.00000 0.00000 -0.00000 -0.00000 -1.77172 D66 1.34197 -0.00000 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0.00000 0.00000 0.00000 3.14115 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 -0.00000 0.00000 0.00000 0.00000 -3.11619 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 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=-5.618317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694371 2 9 0 -2.005374 10.811606 2.790466 3 9 0 2.380433 9.362867 -0.051218 4 8 0 1.084755 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111530 10.935101 5.962639 7 7 0 2.702781 12.624641 4.577916 8 7 0 -0.487056 7.380676 6.491406 9 7 0 3.763370 4.203117 11.978397 10 6 0 3.037979 11.809910 5.611594 11 6 0 1.483548 12.211765 4.279369 12 6 0 -0.111176 10.438711 5.109425 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363105 7.114364 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278567 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109182 6.369126 10.064295 22 6 0 0.820814 5.793658 10.914438 23 6 0 2.016784 5.278592 10.393129 24 6 0 2.266414 5.349675 9.015734 25 6 0 1.326838 5.924518 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865141 6.126131 33 1 0 0.841861 12.607239 3.504396 34 1 0 0.914044 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732899 7.070635 8.958192 37 1 0 -1.018900 6.784574 10.485370 38 1 0 0.632234 5.747693 11.981608 39 1 0 3.191803 4.952178 8.612747 40 1 0 1.515700 5.973307 7.107555 41 1 0 1.958477 8.684679 2.413069 42 1 0 0.446206 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358734 44 1 0 -0.939516 11.090520 4.826720 45 1 0 -0.259667 10.114530 6.140913 46 1 0 -0.479548 6.497708 3.633356 47 1 0 -2.255033 6.509366 3.635957 48 1 0 -1.366242 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441764 3.897757 5.612008 2.845487 0.000000 6 N 5.920275 5.198733 6.221793 3.090978 1.350321 7 N 7.628556 5.352457 5.672034 4.495791 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376027 9 N 9.350309 12.703094 13.162339 9.025008 10.171315 10 C 7.203511 5.864366 6.203856 4.066309 2.082285 11 C 6.599078 4.043495 5.260666 3.805923 1.346386 12 C 4.088017 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984416 5.918961 18 C 2.543650 6.355799 8.782930 4.081287 5.337500 19 C 8.190297 11.585780 12.261008 7.989886 9.170519 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731538 10.839017 6.081962 7.041941 22 C 6.074956 9.958216 11.636894 6.969666 7.953073 23 C 6.765799 10.227046 11.220425 6.775630 8.001842 24 C 6.297188 9.318520 9.916064 5.618730 7.142005 25 C 4.981781 7.998143 8.977051 4.480374 6.117909 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840135 3.617692 2.351920 4.946946 5.164061 30 C 6.926087 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693440 32 H 7.985891 6.939510 6.856034 4.792245 3.124365 33 H 6.789740 3.441038 5.053271 4.292475 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290316 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048348 6.842607 37 H 4.424842 8.740804 11.367619 6.583219 7.290731 38 H 6.772132 10.820225 12.685211 7.990764 8.800887 39 H 7.122528 9.759226 9.755860 5.806814 7.471057 40 H 4.925247 7.378642 7.967742 3.632134 5.621632 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366597 2.555098 4.509434 5.767361 5.456923 44 H 4.157022 2.315206 6.148262 3.360971 2.073203 45 H 3.491419 3.841731 6.773302 2.726983 2.042217 46 H 4.211115 4.652776 5.474004 2.623818 5.181774 47 H 3.465808 4.391635 6.574593 3.942369 5.961596 48 H 4.611165 3.471377 4.882540 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178100 11.261174 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946138 0.000000 11 C 2.204004 1.321411 5.667082 11.340682 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301936 4.417505 2.973570 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014588 8.032200 2.306602 7.760988 7.330975 18 C 5.229337 7.360731 1.378566 6.863255 6.534615 19 C 8.242624 10.384649 6.487646 1.162970 9.095895 20 C 5.618655 7.859343 2.462813 5.393771 6.839213 21 C 6.527118 8.782879 3.732500 4.832395 7.702811 22 C 7.254013 9.505559 4.877741 3.510052 8.320533 23 C 7.185702 9.394240 5.090325 2.592351 8.158678 24 C 6.367288 8.532864 4.251916 3.511815 7.342895 25 C 5.532815 7.727683 2.870873 4.834555 6.643196 26 C 4.040218 4.387077 4.430798 11.355585 4.673320 27 C 4.418593 4.497355 5.187960 11.523992 4.802076 28 C 5.508312 5.082054 6.537528 12.838384 5.656911 29 C 6.200734 5.544848 7.212198 13.928794 6.332915 30 C 5.937989 5.451326 6.692971 13.799930 6.235306 31 C 4.926519 4.892782 5.367634 12.579617 5.455459 32 H 2.100652 2.150704 6.345844 9.643965 1.081798 33 H 3.232811 2.148434 6.164837 12.287114 3.146260 34 H 3.236935 5.018461 1.923270 8.170297 4.374829 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883017 8.920786 3.350368 7.716593 8.183122 37 H 6.890686 9.102489 4.073075 5.635882 8.091104 38 H 8.082419 10.314758 5.836245 3.491381 9.116751 39 H 6.632151 8.682494 4.892002 3.495051 7.487260 40 H 5.126913 7.214463 2.524155 5.648955 6.214593 41 H 4.205624 4.556737 4.930911 10.716227 4.600321 42 H 7.149765 6.273204 8.285407 14.930588 7.160727 43 H 6.734080 6.123872 7.453804 14.712531 7.004716 44 H 3.259348 3.960020 4.091314 10.986352 4.117526 45 H 2.515491 4.185657 2.765594 9.230701 3.745526 46 H 5.641782 6.968409 2.991344 9.638838 6.671276 47 H 6.638333 7.928670 3.469657 10.542119 7.746928 48 H 6.090847 6.953592 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481359 17 C 7.211720 4.789063 4.819098 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377989 8.975827 8.934456 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374879 6.411884 6.531464 6.147077 6.769750 22 C 9.255024 7.492883 7.598790 7.345468 7.885332 23 C 9.259120 7.685868 7.634347 7.544825 7.934187 24 C 8.374623 6.841817 6.603051 6.599906 6.872067 25 C 7.397474 5.642497 5.347183 5.237729 5.561888 26 C 3.316201 2.517892 1.524981 2.537841 2.998739 27 C 3.735569 3.585939 2.534092 3.623080 3.665551 28 C 4.403942 4.727779 3.809470 4.770807 4.657944 29 C 4.715029 5.087901 4.353908 5.125970 5.096593 30 C 4.383789 4.399083 3.851565 4.424418 4.637558 31 C 3.688589 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457736 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589959 4.875659 5.919134 34 H 4.381094 2.658090 1.923804 2.480358 3.077306 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130254 5.747205 5.878396 4.951789 5.672673 37 H 8.615747 6.563342 6.822458 6.313257 7.047949 38 H 10.091256 8.353753 8.560445 8.276652 8.864353 39 H 8.625422 7.299655 6.944828 7.075912 7.213837 40 H 6.849674 5.155490 4.630787 4.613401 4.789698 41 H 4.018578 3.824974 2.724823 3.863039 3.818562 42 H 5.547998 6.136044 5.437770 6.176810 6.060452 43 H 5.032418 5.080070 4.700885 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076309 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874460 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616177 11.498362 7.771877 32 H 6.759471 7.926045 7.041843 8.887193 7.135300 33 H 5.733875 7.630291 7.224155 11.294917 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768501 6.907815 42 H 7.643535 10.058872 9.632880 13.936943 10.622503 43 H 6.519900 8.782621 8.670868 13.633833 9.877281 44 H 3.386217 5.145620 5.014321 9.892368 6.135862 45 H 2.552527 3.923283 3.538361 8.138932 4.486228 46 H 2.767248 4.799251 4.189988 8.574626 5.085814 47 H 2.690992 4.482877 4.394824 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930662 6.719319 27 C 8.705465 9.614342 9.370982 8.149457 7.063858 28 C 10.088785 10.997925 10.730240 9.486774 8.425433 29 C 10.851017 11.859842 11.718470 10.529493 9.386775 30 C 10.333758 11.442482 11.463918 10.369446 9.137865 31 C 8.979625 10.112090 10.194820 9.152686 7.889558 32 H 7.905820 8.355937 8.091692 7.332452 6.823974 33 H 9.102243 10.066482 10.126409 9.223688 8.166987 34 H 5.112888 6.007115 5.854244 4.737410 3.545493 35 H 6.804305 8.074509 8.404142 7.546733 6.171445 36 H 2.932485 4.252816 5.275409 5.287546 4.290678 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676761 7.403529 6.419222 42 H 11.928306 12.926132 12.755882 11.546300 10.425420 43 H 11.064419 12.225351 12.329758 11.281038 10.016778 44 H 7.100226 8.259287 8.573396 7.796353 6.559618 45 H 5.426198 6.528699 6.830071 6.111425 4.920047 46 H 6.442878 7.429723 7.308382 6.150469 4.920318 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466834 7.232437 7.238906 33 H 3.156627 3.668862 4.082630 4.086041 3.621159 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302353 8.315329 9.603056 10.032398 9.217267 37 H 8.342470 9.148842 10.519213 11.167774 10.526090 38 H 10.060713 10.637995 12.023834 12.856382 12.392932 39 H 8.154366 8.188493 9.471606 10.606731 10.588470 40 H 5.900475 6.128610 7.467404 8.477629 8.320648 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654301 4.734722 5.439767 5.222877 47 H 4.008387 4.727613 5.639643 5.960344 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435994 5.005968 4.958742 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.727999 8.554343 5.229404 5.206397 37 H 9.148610 8.359659 9.279001 5.640851 6.817413 38 H 11.046498 9.108828 10.906899 7.030396 8.943286 39 H 9.448906 7.389601 9.498286 5.025228 8.085041 40 H 7.131764 6.464443 7.579305 2.761451 5.629923 41 H 3.369445 5.293488 4.221885 3.170551 4.522595 42 H 3.390731 8.017059 4.853238 6.933336 6.064454 43 H 2.136240 8.028715 4.130996 6.557886 4.576310 44 H 2.806423 5.154479 2.687431 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019867 46 H 4.248285 7.414985 6.252130 2.655724 3.062789 47 H 4.428776 8.594209 6.840477 3.887188 2.514401 48 H 3.065556 7.890620 5.742585 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313416 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762308 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811198 10.096620 7.340889 5.439281 42 H 11.095207 12.250922 13.927994 11.582129 9.496009 43 H 9.728920 11.173577 13.144595 11.552271 9.241169 44 H 6.036949 7.111103 9.066897 8.311500 6.116875 45 H 4.828999 5.526241 7.347004 6.683748 4.608259 46 H 5.810311 6.879192 8.455287 6.376661 4.040553 47 H 5.373040 6.965503 8.863766 7.540643 5.153425 48 H 6.703481 8.112983 9.925167 8.087679 5.702436 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495126 6.394541 6.057686 4.767559 4.406539 47 H 4.897051 6.874103 5.985670 4.912787 4.822188 48 H 3.556632 5.132394 4.544118 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584035413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000014 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2038 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000035 -0.000000103 -0.000000183 2 9 0.000000208 0.000000573 0.000000309 3 9 0.000000245 0.000000883 0.000000215 4 8 0.000000058 0.000000149 -0.000000024 5 7 0.000000088 0.000000047 0.000000585 6 7 0.000000074 -0.000000141 0.000000451 7 7 0.000000301 0.000000076 0.000000769 8 7 -0.000000077 -0.000000133 -0.000000287 9 7 -0.000000390 -0.000001313 -0.000000615 10 6 0.000000068 -0.000000138 0.000000722 11 6 0.000000200 0.000000082 0.000000691 12 6 0.000000125 0.000000081 0.000000300 13 6 0.000000050 0.000000261 0.000000089 14 6 0.000000022 0.000000222 -0.000000101 15 6 0.000000009 0.000000445 -0.000000302 16 6 -0.000000050 0.000000016 -0.000000161 17 6 -0.000000173 -0.000000331 -0.000000335 18 6 -0.000000153 -0.000000366 -0.000000277 19 6 -0.000000558 -0.000001005 -0.000000757 20 6 -0.000000200 -0.000000551 -0.000000419 21 6 -0.000000242 -0.000000829 -0.000000328 22 6 -0.000000194 -0.000001046 -0.000000508 23 6 -0.000000241 -0.000000989 -0.000000449 24 6 -0.000000259 -0.000000720 -0.000000327 25 6 -0.000000168 -0.000000514 -0.000000422 26 6 0.000000154 0.000000476 0.000000183 27 6 0.000000152 0.000000582 0.000000180 28 6 0.000000201 0.000000825 0.000000242 29 6 0.000000299 0.000000944 0.000000347 30 6 0.000000252 0.000000875 0.000000395 31 6 0.000000180 0.000000650 0.000000289 32 1 0.000000108 -0.000000261 0.000000715 33 1 0.000000230 0.000000341 0.000000725 34 1 -0.000000030 -0.000000009 -0.000000029 35 1 0.000000082 0.000000345 -0.000000004 36 1 -0.000000204 -0.000000485 -0.000000369 37 1 -0.000000270 -0.000000850 -0.000000357 38 1 -0.000000372 -0.000001168 -0.000000518 39 1 -0.000000286 -0.000000642 -0.000000536 40 1 -0.000000157 -0.000000329 -0.000000414 41 1 0.000000113 0.000000469 0.000000090 42 1 0.000000327 0.000001137 0.000000408 43 1 0.000000311 0.000000982 0.000000444 44 1 0.000000121 0.000000171 0.000000427 45 1 0.000000051 -0.000000098 0.000000242 46 1 -0.000000015 0.000000357 -0.000000388 47 1 -0.000000016 0.000000425 -0.000000455 48 1 0.000000062 0.000000609 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001313 RMS 0.000000444 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 0.000000033 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= -5.05D-11 DEPred=-5.62D-12 R= 8.98D+00 Trust test= 8.98D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -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 --- 0.00202 0.00245 0.00310 0.00381 0.00493 Eigenvalues --- 0.00811 0.00946 0.01337 0.01479 0.01632 Eigenvalues --- 0.01794 0.01901 0.02038 0.02067 0.02075 Eigenvalues --- 0.02129 0.02142 0.02156 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02257 0.02261 0.02277 0.02293 0.02406 Eigenvalues --- 0.02457 0.02489 0.03097 0.04535 0.04704 Eigenvalues --- 0.04863 0.05177 0.05490 0.05560 0.05575 Eigenvalues --- 0.05662 0.06006 0.06225 0.06616 0.07143 Eigenvalues --- 0.07419 0.08434 0.08779 0.09790 0.12578 Eigenvalues --- 0.15117 0.15417 0.15815 0.15939 0.15953 Eigenvalues --- 0.15993 0.16001 0.16005 0.16015 0.16020 Eigenvalues --- 0.16033 0.16129 0.16177 0.16949 0.18719 Eigenvalues --- 0.19285 0.19500 0.20832 0.21608 0.22039 Eigenvalues --- 0.22201 0.22525 0.22988 0.23385 0.23701 Eigenvalues --- 0.24057 0.24493 0.24673 0.24823 0.24998 Eigenvalues --- 0.25063 0.25179 0.25814 0.25915 0.26982 Eigenvalues --- 0.27297 0.28746 0.29372 0.29832 0.31080 Eigenvalues --- 0.32553 0.33661 0.34388 0.34448 0.34530 Eigenvalues --- 0.34650 0.34698 0.34802 0.34840 0.35341 Eigenvalues --- 0.35414 0.35449 0.35460 0.35495 0.35515 Eigenvalues --- 0.35718 0.35973 0.36026 0.36563 0.36776 Eigenvalues --- 0.39176 0.40584 0.40904 0.41812 0.42335 Eigenvalues --- 0.43152 0.44076 0.45315 0.45582 0.46518 Eigenvalues --- 0.46719 0.46849 0.47062 0.47506 0.47675 Eigenvalues --- 0.47971 0.48276 0.49369 0.51090 0.52340 Eigenvalues --- 0.52828 0.54129 0.54311 0.56368 0.59287 Eigenvalues --- 0.63388 0.67507 1.26044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.12231057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02340919D-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 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15930 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 -0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.26254 0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 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0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.042385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977253 6.694374 2 9 0 -2.005374 10.811612 2.790466 3 9 0 2.380423 9.362855 -0.051223 4 8 0 1.084752 8.431532 4.468648 5 7 0 1.112912 11.206999 5.095352 6 7 0 2.111524 10.935103 5.962654 7 7 0 2.702806 12.624616 4.577910 8 7 0 -0.487057 7.380682 6.491409 9 7 0 3.763376 4.203125 11.978395 10 6 0 3.037984 11.809900 5.611606 11 6 0 1.483572 12.211746 4.279355 12 6 0 -0.111175 10.438716 5.109423 13 6 0 -0.054420 9.196623 4.176824 14 6 0 -1.350910 8.340593 4.375888 15 6 0 -1.363113 7.114369 3.453564 16 6 0 -1.472200 7.893359 5.806947 17 6 0 -2.182725 7.278568 8.051758 18 6 0 -0.862547 7.032627 7.771374 19 6 0 2.980400 4.686040 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109199 6.369090 10.064292 22 6 0 0.820799 5.793624 10.914434 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266434 5.349717 9.015738 25 6 0 1.326856 5.924558 8.174061 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182084 9.293442 1.967004 28 6 0 1.293238 9.720931 0.652483 29 6 0 0.324966 10.502234 0.040648 30 6 0 -0.793887 10.863896 0.784489 31 6 0 -0.902680 10.436145 2.097902 32 1 0 3.987972 11.865130 6.126154 33 1 0 0.841898 12.607213 3.504369 34 1 0 0.914041 7.995906 5.326339 35 1 0 -2.211647 8.972419 4.139680 36 1 0 -2.732901 7.070636 8.958193 37 1 0 -1.018932 6.784507 10.485365 38 1 0 0.632205 5.747629 11.981600 39 1 0 3.191837 4.952250 8.612754 40 1 0 1.515732 5.973375 7.107565 41 1 0 1.958470 8.684672 2.413066 42 1 0 0.446199 10.817707 -0.989491 43 1 0 -1.583709 11.472972 0.358732 44 1 0 -0.939512 11.090530 4.826716 45 1 0 -0.259670 10.114537 6.140910 46 1 0 -0.479557 6.497711 3.633358 47 1 0 -2.255042 6.509373 3.635963 48 1 0 -1.366252 7.421434 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441769 3.897761 5.612012 2.845481 0.000000 6 N 5.920270 5.198738 6.221816 3.090984 1.350321 7 N 7.628562 5.352467 5.672027 4.495774 2.192064 8 N 2.556261 5.270062 7.413332 2.768832 4.376023 9 N 9.350310 12.703095 13.162336 9.025007 10.171308 10 C 7.203508 5.864374 6.203874 4.066305 2.082285 11 C 6.599088 4.043503 5.260649 3.805904 1.346386 12 C 4.088023 3.017383 5.830764 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007959 5.879386 2.439124 3.847640 15 C 3.716401 3.810748 5.599400 2.959284 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262556 17 C 1.715142 6.339956 9.530209 4.984417 5.918964 18 C 2.543650 6.355802 8.782929 4.081287 5.337501 19 C 8.190297 11.585781 12.261005 7.989885 9.170512 20 C 3.983503 7.641129 9.482815 4.759615 6.048887 21 C 4.700519 8.731553 10.839026 6.081974 7.041966 22 C 6.074956 9.958228 11.636901 6.969676 7.953092 23 C 6.765800 10.227049 11.220423 6.775630 8.001837 24 C 6.297191 9.318512 9.916051 5.618718 7.141975 25 C 4.981783 7.998134 8.977037 4.480359 6.117876 26 C 5.265521 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840136 3.617692 2.351920 4.946946 5.164067 30 C 6.926089 2.344010 3.609401 4.797782 4.726219 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985885 6.939518 6.856062 4.792244 3.124366 33 H 6.789756 3.441047 5.053232 4.292449 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225527 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048349 6.842611 37 H 4.424841 8.740830 11.367638 6.583241 7.290778 38 H 6.772131 10.820244 12.685226 7.990780 8.800921 39 H 7.122530 9.759209 9.755836 5.806792 7.471006 40 H 4.925251 7.378622 7.967717 3.632101 5.621573 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133625 43 H 7.366600 2.555099 4.509434 5.767361 5.456929 44 H 4.157034 2.315205 6.148261 3.360971 2.073204 45 H 3.491422 3.841728 6.773303 2.726983 2.042216 46 H 4.211111 4.652776 5.474000 2.623821 5.181773 47 H 3.465802 4.391635 6.574590 3.942371 5.961596 48 H 4.611161 3.471376 4.882537 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429273 0.000000 9 N 9.178088 11.261150 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946116 0.000000 11 C 2.204004 1.321411 5.667075 11.340667 2.086282 12 C 2.432035 3.602659 3.376796 10.053733 3.471245 13 C 3.301941 4.417499 2.973570 10.018738 4.295437 14 C 4.608445 5.901380 2.478528 10.053491 5.729353 15 C 5.741659 6.939645 3.172838 10.364795 6.787843 16 C 4.703140 6.428530 1.304543 8.894709 5.976555 17 C 6.014581 8.032202 2.306601 7.760989 7.330970 18 C 5.229329 7.360726 1.378566 6.863256 6.534605 19 C 8.242612 10.384627 6.487647 1.162970 9.095873 20 C 5.618647 7.859333 2.462813 5.393771 6.839200 21 C 6.527137 8.782901 3.732504 4.832394 7.702829 22 C 7.254027 9.505574 4.877744 3.510052 8.320545 23 C 7.185691 9.394221 5.090325 2.592351 8.158659 24 C 6.367250 8.532813 4.251913 3.511815 7.342845 25 C 5.532774 7.727634 2.870870 4.834555 6.643146 26 C 4.040231 4.387075 4.430798 11.355585 4.673329 27 C 4.418612 4.497349 5.187959 11.523990 4.802088 28 C 5.508332 5.082051 6.537528 12.838382 5.656928 29 C 6.200752 5.544852 7.212198 13.928793 6.332933 30 C 5.938003 5.451334 6.692971 13.799930 6.235321 31 C 4.926529 4.892788 5.367635 12.579617 5.455470 32 H 2.100652 2.150704 6.345831 9.643936 1.081798 33 H 3.232811 2.148434 6.164832 12.287101 3.146260 34 H 3.236935 5.018444 1.923269 8.170297 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883009 8.920789 3.350368 7.716597 8.183116 37 H 6.890727 9.102540 4.073082 5.635880 8.091147 38 H 8.082449 10.314793 5.836249 3.491381 9.116781 39 H 6.632092 8.682415 4.891998 3.495051 7.487184 40 H 5.126845 7.214382 2.524147 5.648954 6.214512 41 H 4.205643 4.556725 4.930910 10.716225 4.600332 42 H 7.149783 6.273209 8.285407 14.930587 7.160746 43 H 6.734091 6.123884 7.453805 14.712531 7.004731 44 H 3.259345 3.960025 4.091319 10.986356 4.117526 45 H 2.515485 4.185657 2.765596 9.230706 3.745522 46 H 5.641788 6.968398 2.991345 9.638841 6.671275 47 H 6.638334 7.928664 3.469658 10.542121 7.746927 48 H 6.090854 6.953587 4.180228 11.327959 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386281 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211727 4.789070 4.819101 3.915589 4.673555 18 C 6.672461 4.387708 4.272790 3.671321 4.347497 19 C 10.377975 8.975829 8.934456 8.921990 9.263419 20 C 7.387290 5.369416 5.286384 4.934340 5.478748 21 C 8.374905 6.411910 6.531479 6.147082 6.769746 22 C 9.255043 7.492904 7.598802 7.345472 7.885329 23 C 9.259109 7.685871 7.634348 7.544826 7.934189 24 C 8.374583 6.841801 6.603040 6.599904 6.872073 25 C 7.397434 5.642479 5.347171 5.237727 5.561895 26 C 3.316193 2.517892 1.524981 2.537841 2.998738 27 C 3.735554 3.585940 2.534092 3.623079 3.665548 28 C 4.403929 4.727780 3.809470 4.770807 4.657941 29 C 4.715023 5.087901 4.353908 5.125969 5.096591 30 C 4.383790 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113798 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221279 6.632456 7.638493 33 H 1.081084 2.861280 3.589945 4.875654 5.919121 34 H 4.381078 2.658090 1.923804 2.480357 3.077308 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130263 5.747212 5.878398 4.951788 5.672669 37 H 8.615800 6.563385 6.822483 6.313266 7.047943 38 H 10.091293 8.353785 8.560463 8.276657 8.864348 39 H 8.625358 7.299626 6.944809 7.075907 7.213846 40 H 6.849604 5.155451 4.630761 4.613395 4.789711 41 H 4.018558 3.824975 2.724823 3.863037 3.818560 42 H 5.547993 6.136044 5.437770 6.176810 6.060450 43 H 5.032423 5.080069 4.700885 5.099366 5.350146 44 H 2.725447 1.091295 2.189207 2.816851 4.227864 45 H 3.301903 1.091380 2.177688 2.730017 4.176174 46 H 6.076296 4.224452 2.785717 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880665 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722939 3.029349 2.503056 3.718134 1.402963 22 C 5.979394 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453139 2.424959 25 C 4.161024 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299709 6.767794 27 C 4.873460 7.239191 6.556105 10.533278 7.373755 28 C 6.128308 8.532100 7.909045 11.868540 8.753722 29 C 6.579228 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221719 7.968682 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498362 7.771879 32 H 6.759463 7.926034 7.041830 8.887165 7.135282 33 H 5.733876 7.630305 7.224159 11.294905 8.086361 34 H 2.436318 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829347 2.742436 2.729793 4.583557 2.162950 38 H 6.867241 5.070627 4.648817 2.674285 3.408243 39 H 6.186753 5.883230 4.633996 2.675818 3.408380 40 H 3.782285 4.034057 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632881 13.936942 10.622503 43 H 6.519901 8.782625 8.670871 13.633834 9.877284 44 H 3.386224 5.145632 5.014330 9.892372 6.135871 45 H 2.552527 3.923290 3.538367 8.138937 4.486235 46 H 2.767248 4.799248 4.189987 8.574628 5.085814 47 H 2.690991 4.482872 4.394822 9.432149 5.580342 48 H 3.436270 5.707381 5.404079 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040304 9.082606 9.038868 7.930652 6.719307 27 C 8.705476 9.614351 9.370982 8.149444 7.063845 28 C 10.088796 10.997935 10.730239 9.486762 8.425421 29 C 10.851029 11.859852 11.718469 10.529482 9.386763 30 C 10.333771 11.442493 11.463918 10.369436 9.137855 31 C 8.979639 10.112102 10.194821 9.152677 7.889547 32 H 7.905833 8.355945 8.091667 7.332395 6.823919 33 H 9.102271 10.066504 10.126401 9.223652 8.166951 34 H 5.112900 6.007125 5.854245 4.737399 3.545479 35 H 6.804310 8.074513 8.404142 7.546730 6.171442 36 H 2.932479 4.252813 5.275413 5.287554 4.290685 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257023 9.051282 8.676759 7.403516 6.419208 42 H 11.928318 12.926142 12.755882 11.546289 10.425409 43 H 11.064433 12.225363 12.329760 11.281029 10.016769 44 H 7.100254 8.259311 8.573402 7.796341 6.559604 45 H 5.426227 6.528724 6.830076 6.111411 4.920030 46 H 6.442873 7.429719 7.308384 6.150477 4.920327 47 H 6.778476 7.934055 8.088426 7.122537 5.810881 48 H 7.832885 8.935622 8.935811 7.822517 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645137 5.637829 6.466858 7.232461 7.238925 33 H 3.156606 3.668828 4.082596 4.086015 3.621146 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342493 9.148863 10.519234 11.167797 10.526113 38 H 10.060730 10.638011 12.023850 12.856399 12.392950 39 H 8.154346 8.188471 9.471584 10.606710 10.588451 40 H 5.900449 6.128583 7.467379 8.477606 8.320626 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654298 4.734719 5.439764 5.222876 47 H 4.008386 4.727610 5.639641 5.960342 5.406270 48 H 2.666759 3.192205 3.928294 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495174 0.000000 33 H 3.120134 4.161997 0.000000 34 H 4.435994 5.005962 4.958723 0.000000 35 H 2.832798 7.123843 4.789518 3.483054 0.000000 36 H 7.857477 8.727987 8.554360 5.229405 5.206395 37 H 9.148634 8.359698 9.279057 5.640871 6.817423 38 H 11.046516 9.108855 10.906938 7.030411 8.943292 39 H 9.448887 7.389515 9.498225 5.025209 8.085035 40 H 7.131742 6.464358 7.579240 2.761418 5.629916 41 H 3.369445 5.293506 4.221848 3.170550 4.522595 42 H 3.390731 8.017085 4.853214 6.933335 6.064455 43 H 2.136241 8.028734 4.130993 6.557885 4.576313 44 H 2.806421 5.154478 2.687443 3.641700 2.564515 45 H 4.106435 4.594263 3.791864 2.555332 3.019863 46 H 4.248284 7.414987 6.252111 2.655727 3.062789 47 H 4.428776 8.594208 6.840469 3.887189 2.514401 48 H 3.065554 7.890626 5.742569 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313399 0.000000 38 H 4.713308 2.457659 0.000000 39 H 6.301540 4.959275 4.305050 0.000000 40 H 4.762319 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811218 10.096634 7.340865 5.439252 42 H 11.095207 12.250944 13.928010 11.582108 9.495986 43 H 9.728923 11.173602 13.144614 11.552253 9.241149 44 H 6.036961 7.111150 9.066931 8.311475 6.116843 45 H 4.829005 5.526289 7.347038 6.683721 4.608220 46 H 5.810307 6.879184 8.455281 6.376674 4.040571 47 H 5.373034 6.965485 8.863752 7.540662 5.153450 48 H 6.703477 8.112979 9.925164 8.087686 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085393 1.772528 0.000000 46 H 3.495123 6.394538 6.057685 4.767562 4.406540 47 H 4.897049 6.874101 5.985670 4.912791 4.822187 48 H 3.556630 5.132392 4.544117 4.416971 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586153111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000024 -0.000004 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2863 2403. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000000062 -0.000000131 2 9 0.000000173 0.000000564 0.000000325 3 9 0.000000220 0.000000904 0.000000215 4 8 0.000000082 0.000000136 -0.000000200 5 7 0.000000066 -0.000000045 0.000000345 6 7 0.000000117 -0.000000026 0.000000747 7 7 0.000000032 0.000000134 0.000000937 8 7 -0.000000100 -0.000000072 -0.000000296 9 7 -0.000000470 -0.000001239 -0.000000687 10 6 0.000000257 -0.000000327 0.000000437 11 6 0.000000260 0.000000230 0.000000753 12 6 0.000000150 0.000000015 0.000000282 13 6 0.000000114 0.000000347 0.000000138 14 6 0.000000068 0.000000154 -0.000000103 15 6 -0.000000001 0.000000421 -0.000000278 16 6 -0.000000027 -0.000000073 -0.000000190 17 6 -0.000000181 -0.000000351 -0.000000393 18 6 -0.000000167 -0.000000383 -0.000000161 19 6 -0.000000183 -0.000001290 -0.000000428 20 6 -0.000000190 -0.000000546 -0.000000364 21 6 -0.000000292 -0.000000751 -0.000000484 22 6 -0.000000348 -0.000000948 -0.000000474 23 6 -0.000000382 -0.000000892 -0.000000488 24 6 -0.000000320 -0.000000669 -0.000000654 25 6 -0.000000211 -0.000000546 -0.000000420 26 6 0.000000190 0.000000505 0.000000198 27 6 0.000000196 0.000000559 0.000000147 28 6 0.000000182 0.000000810 0.000000241 29 6 0.000000322 0.000000970 0.000000351 30 6 0.000000281 0.000000861 0.000000377 31 6 0.000000136 0.000000671 0.000000225 32 1 0.000000099 -0.000000267 0.000000720 33 1 0.000000232 0.000000320 0.000000739 34 1 -0.000000054 -0.000000075 0.000000123 35 1 0.000000066 0.000000381 -0.000000020 36 1 -0.000000160 -0.000000522 -0.000000354 37 1 -0.000000245 -0.000000809 -0.000000350 38 1 -0.000000342 -0.000001158 -0.000000443 39 1 -0.000000237 -0.000000704 -0.000000521 40 1 -0.000000171 -0.000000355 -0.000000415 41 1 0.000000105 0.000000480 0.000000100 42 1 0.000000333 0.000001124 0.000000421 43 1 0.000000297 0.000000978 0.000000458 44 1 0.000000123 0.000000170 0.000000370 45 1 0.000000006 -0.000000053 0.000000311 46 1 -0.000000010 0.000000376 -0.000000389 47 1 -0.000000015 0.000000429 -0.000000451 48 1 0.000000069 0.000000623 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000447 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 0.000000041 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= 4.68D-11 DEPred=-1.04D-11 R=-4.49D+00 Trust test=-4.49D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00224 0.00250 0.00295 0.00382 0.00439 Eigenvalues --- 0.00810 0.00949 0.01339 0.01471 0.01633 Eigenvalues --- 0.01794 0.01901 0.02039 0.02067 0.02073 Eigenvalues --- 0.02129 0.02143 0.02153 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02262 0.02275 0.02294 0.02404 Eigenvalues --- 0.02461 0.02489 0.03100 0.04530 0.04703 Eigenvalues --- 0.04833 0.05175 0.05486 0.05558 0.05587 Eigenvalues --- 0.05728 0.06030 0.06207 0.06625 0.07260 Eigenvalues --- 0.07427 0.08430 0.08762 0.09799 0.12551 Eigenvalues --- 0.15111 0.15395 0.15820 0.15936 0.15942 Eigenvalues --- 0.15993 0.16002 0.16005 0.16015 0.16019 Eigenvalues --- 0.16036 0.16132 0.16169 0.16927 0.18743 Eigenvalues --- 0.19267 0.19380 0.20817 0.21593 0.22041 Eigenvalues --- 0.22263 0.22536 0.22990 0.23377 0.23703 Eigenvalues --- 0.24054 0.24478 0.24648 0.24823 0.24995 Eigenvalues --- 0.25061 0.25180 0.25807 0.25914 0.26961 Eigenvalues --- 0.27288 0.28733 0.29377 0.29833 0.31085 Eigenvalues --- 0.32556 0.33634 0.34373 0.34448 0.34527 Eigenvalues --- 0.34631 0.34699 0.34803 0.34821 0.35342 Eigenvalues --- 0.35414 0.35447 0.35459 0.35494 0.35516 Eigenvalues --- 0.35719 0.35973 0.36026 0.36538 0.36757 Eigenvalues --- 0.39184 0.40569 0.40978 0.41851 0.42327 Eigenvalues --- 0.43132 0.44098 0.45275 0.45486 0.46479 Eigenvalues --- 0.46733 0.46855 0.47031 0.47500 0.47654 Eigenvalues --- 0.47972 0.48293 0.49281 0.51079 0.52287 Eigenvalues --- 0.52834 0.54122 0.54321 0.56384 0.59270 Eigenvalues --- 0.63376 0.67406 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.03045073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23605304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -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 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.192726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694371 2 9 0 -2.005374 10.811606 2.790466 3 9 0 2.380432 9.362867 -0.051218 4 8 0 1.084755 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111530 10.935101 5.962639 7 7 0 2.702781 12.624641 4.577917 8 7 0 -0.487056 7.380676 6.491406 9 7 0 3.763370 4.203117 11.978397 10 6 0 3.037979 11.809910 5.611595 11 6 0 1.483548 12.211765 4.279369 12 6 0 -0.111176 10.438710 5.109425 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363105 7.114364 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278567 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686034 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109182 6.369127 10.064295 22 6 0 0.820814 5.793658 10.914438 23 6 0 2.016784 5.278592 10.393129 24 6 0 2.266414 5.349675 9.015733 25 6 0 1.326838 5.924518 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865141 6.126132 33 1 0 0.841862 12.607240 3.504397 34 1 0 0.914044 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732899 7.070634 8.958192 37 1 0 -1.018900 6.784576 10.485370 38 1 0 0.632235 5.747694 11.981608 39 1 0 3.191802 4.952177 8.612747 40 1 0 1.515700 5.973306 7.107555 41 1 0 1.958477 8.684679 2.413070 42 1 0 0.446206 10.817714 -0.989486 43 1 0 -1.583706 11.472971 0.358734 44 1 0 -0.939516 11.090520 4.826720 45 1 0 -0.259668 10.114530 6.140913 46 1 0 -0.479548 6.497707 3.633356 47 1 0 -2.255034 6.509366 3.635957 48 1 0 -1.366242 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441765 3.897757 5.612009 2.845487 0.000000 6 N 5.920275 5.198734 6.221793 3.090978 1.350321 7 N 7.628557 5.352457 5.672034 4.495791 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376027 9 N 9.350309 12.703094 13.162339 9.025008 10.171315 10 C 7.203511 5.864366 6.203857 4.066309 2.082285 11 C 6.599078 4.043495 5.260666 3.805923 1.346386 12 C 4.088017 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984417 5.918961 18 C 2.543650 6.355798 8.782930 4.081286 5.337500 19 C 8.190296 11.585779 12.261007 7.989886 9.170518 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731538 10.839017 6.081961 7.041940 22 C 6.074956 9.958215 11.636893 6.969665 7.953072 23 C 6.765799 10.227046 11.220425 6.775630 8.001841 24 C 6.297188 9.318520 9.916064 5.618730 7.142005 25 C 4.981780 7.998143 8.977051 4.480374 6.117909 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840135 3.617692 2.351920 4.946946 5.164061 30 C 6.926087 2.344010 3.609401 4.797782 4.726213 31 C 5.605755 1.355196 4.068102 3.686298 3.693440 32 H 7.985891 6.939510 6.856035 4.792245 3.124366 33 H 6.789740 3.441039 5.053271 4.292475 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048348 6.842608 37 H 4.424842 8.740804 11.367618 6.583218 7.290729 38 H 6.772132 10.820224 12.685211 7.990764 8.800886 39 H 7.122528 9.759226 9.755860 5.806814 7.471057 40 H 4.925247 7.378642 7.967743 3.632134 5.621633 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366597 2.555098 4.509434 5.767361 5.456923 44 H 4.157022 2.315205 6.148262 3.360971 2.073203 45 H 3.491419 3.841731 6.773302 2.726983 2.042217 46 H 4.211115 4.652776 5.474004 2.623818 5.181774 47 H 3.465808 4.391634 6.574593 3.942369 5.961596 48 H 4.611164 3.471377 4.882539 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178099 11.261173 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946137 0.000000 11 C 2.204004 1.321411 5.667082 11.340682 2.086282 12 C 2.432036 3.602659 3.376793 10.053730 3.471245 13 C 3.301936 4.417505 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014588 8.032200 2.306602 7.760988 7.330976 18 C 5.229336 7.360731 1.378566 6.863255 6.534615 19 C 8.242623 10.384648 6.487646 1.162970 9.095894 20 C 5.618655 7.859342 2.462813 5.393770 6.839213 21 C 6.527117 8.782878 3.732500 4.832395 7.702810 22 C 7.254012 9.505558 4.877741 3.510052 8.320532 23 C 7.185701 9.394239 5.090325 2.592351 8.158678 24 C 6.367288 8.532864 4.251916 3.511815 7.342895 25 C 5.532815 7.727683 2.870873 4.834555 6.643196 26 C 4.040218 4.387077 4.430798 11.355585 4.673320 27 C 4.418593 4.497356 5.187960 11.523992 4.802076 28 C 5.508312 5.082055 6.537528 12.838383 5.656911 29 C 6.200734 5.544848 7.212197 13.928794 6.332916 30 C 5.937989 5.451327 6.692970 13.799930 6.235306 31 C 4.926519 4.892782 5.367633 12.579616 5.455459 32 H 2.100652 2.150704 6.345844 9.643964 1.081798 33 H 3.232811 2.148434 6.164837 12.287114 3.146260 34 H 3.236935 5.018461 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883017 8.920786 3.350368 7.716593 8.183122 37 H 6.890685 9.102488 4.073075 5.635882 8.091102 38 H 8.082418 10.314757 5.836245 3.491381 9.116750 39 H 6.632151 8.682494 4.892002 3.495051 7.487261 40 H 5.126914 7.214464 2.524155 5.648955 6.214593 41 H 4.205624 4.556738 4.930911 10.716227 4.600322 42 H 7.149765 6.273204 8.285407 14.930588 7.160727 43 H 6.734080 6.123873 7.453804 14.712530 7.004716 44 H 3.259348 3.960020 4.091314 10.986352 4.117526 45 H 2.515492 4.185657 2.765594 9.230701 3.745526 46 H 5.641782 6.968410 2.991344 9.638838 6.671276 47 H 6.638333 7.928670 3.469657 10.542119 7.746928 48 H 6.090847 6.953592 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481358 17 C 7.211720 4.789064 4.819099 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377988 8.975827 8.934455 8.921989 9.263417 20 C 7.387293 5.369411 5.286382 4.934339 5.478748 21 C 8.374878 6.411884 6.531464 6.147077 6.769750 22 C 9.255023 7.492882 7.598790 7.345468 7.885332 23 C 9.259119 7.685867 7.634347 7.544825 7.934187 24 C 8.374623 6.841817 6.603051 6.599906 6.872067 25 C 7.397474 5.642497 5.347183 5.237729 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403942 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125969 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688590 3.113799 2.564737 3.127533 3.617183 32 H 3.130947 4.457737 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589959 4.875659 5.919134 34 H 4.381095 2.658090 1.923804 2.480358 3.077306 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130254 5.747206 5.878397 4.951789 5.672673 37 H 8.615746 6.563341 6.822457 6.313257 7.047949 38 H 10.091255 8.353753 8.560445 8.276652 8.864353 39 H 8.625423 7.299656 6.944828 7.075912 7.213837 40 H 6.849674 5.155490 4.630788 4.613402 4.789698 41 H 4.018579 3.824974 2.724823 3.863039 3.818562 42 H 5.547999 6.136044 5.437770 6.176810 6.060451 43 H 5.032419 5.080070 4.700885 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076309 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874460 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616176 11.498361 7.771877 32 H 6.759471 7.926045 7.041843 8.887192 7.135299 33 H 5.733875 7.630292 7.224155 11.294916 8.086361 34 H 2.436319 4.187176 3.172123 7.107403 3.783533 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768501 6.907815 42 H 7.643535 10.058872 9.632880 13.936943 10.622502 43 H 6.519899 8.782621 8.670868 13.633833 9.877281 44 H 3.386217 5.145621 5.014321 9.892368 6.135862 45 H 2.552527 3.923283 3.538361 8.138932 4.486228 46 H 2.767248 4.799251 4.189988 8.574626 5.085814 47 H 2.690992 4.482877 4.394825 9.432147 5.580343 48 H 3.436270 5.707383 5.404080 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930662 6.719319 27 C 8.705464 9.614342 9.370982 8.149457 7.063858 28 C 10.088785 10.997925 10.730240 9.486774 8.425433 29 C 10.851016 11.859841 11.718469 10.529493 9.386775 30 C 10.333757 11.442482 11.463917 10.369446 9.137865 31 C 8.979624 10.112090 10.194820 9.152686 7.889558 32 H 7.905819 8.355936 8.091692 7.332453 6.823975 33 H 9.102242 10.066481 10.126409 9.223689 8.166988 34 H 5.112888 6.007114 5.854244 4.737410 3.545493 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676761 7.403529 6.419223 42 H 11.928306 12.926132 12.755882 11.546300 10.425420 43 H 11.064419 12.225350 12.329758 11.281038 10.016778 44 H 7.100226 8.259287 8.573396 7.796353 6.559618 45 H 5.426197 6.528699 6.830071 6.111426 4.920047 46 H 6.442878 7.429723 7.308382 6.150469 4.920318 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466834 7.232437 7.238906 33 H 3.156627 3.668862 4.082631 4.086041 3.621159 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302353 8.315329 9.603056 10.032398 9.217267 37 H 8.342469 9.148842 10.519212 11.167774 10.526089 38 H 10.060712 10.637995 12.023834 12.856382 12.392932 39 H 8.154366 8.188493 9.471606 10.606731 10.588470 40 H 5.900475 6.128610 7.467404 8.477629 8.320648 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654302 4.734722 5.439767 5.222877 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005968 4.958742 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.727999 8.554343 5.229404 5.206397 37 H 9.148609 8.359657 9.279000 5.640850 6.817413 38 H 11.046498 9.108827 10.906897 7.030395 8.943286 39 H 9.448906 7.389601 9.498286 5.025228 8.085041 40 H 7.131764 6.464444 7.579306 2.761451 5.629923 41 H 3.369445 5.293489 4.221885 3.170551 4.522596 42 H 3.390731 8.017059 4.853239 6.933336 6.064454 43 H 2.136240 8.028716 4.130997 6.557886 4.576310 44 H 2.806422 5.154479 2.687431 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019867 46 H 4.248285 7.414985 6.252131 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890620 5.742585 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762308 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811198 10.096619 7.340889 5.439282 42 H 11.095207 12.250921 13.927993 11.582129 9.496009 43 H 9.728920 11.173576 13.144595 11.552271 9.241169 44 H 6.036950 7.111103 9.066896 8.311501 6.116876 45 H 4.828999 5.526240 7.347003 6.683748 4.608259 46 H 5.810310 6.879192 8.455287 6.376661 4.040553 47 H 5.373040 6.965503 8.863766 7.540643 5.153425 48 H 6.703481 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057686 4.767559 4.406540 47 H 4.897052 6.874102 5.985670 4.912787 4.822188 48 H 3.556631 5.132394 4.544118 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584044902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000025 0.000004 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2863 2403. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000102 -0.000000086 -0.000000190 2 9 0.000000222 0.000000577 0.000000295 3 9 0.000000273 0.000000875 0.000000194 4 8 0.000000032 0.000000142 0.000000001 5 7 0.000000272 0.000000035 0.000000747 6 7 -0.000000062 -0.000000084 0.000000282 7 7 0.000000454 0.000000203 0.000000708 8 7 -0.000000180 -0.000000106 -0.000000282 9 7 -0.000000452 -0.000001276 -0.000000670 10 6 0.000000002 -0.000000266 0.000000849 11 6 -0.000000043 -0.000000065 0.000000671 12 6 0.000000188 0.000000161 0.000000313 13 6 0.000000042 0.000000276 0.000000052 14 6 -0.000000003 0.000000208 -0.000000102 15 6 0.000000008 0.000000453 -0.000000306 16 6 0.000000097 -0.000000033 -0.000000095 17 6 -0.000000157 -0.000000333 -0.000000317 18 6 -0.000000064 -0.000000365 -0.000000376 19 6 -0.000000268 -0.000001180 -0.000000499 20 6 -0.000000213 -0.000000549 -0.000000417 21 6 -0.000000256 -0.000000821 -0.000000388 22 6 -0.000000357 -0.000000975 -0.000000453 23 6 -0.000000344 -0.000000929 -0.000000537 24 6 -0.000000239 -0.000000700 -0.000000508 25 6 -0.000000231 -0.000000470 -0.000000443 26 6 0.000000171 0.000000471 0.000000154 27 6 0.000000097 0.000000596 0.000000230 28 6 0.000000202 0.000000813 0.000000273 29 6 0.000000302 0.000000951 0.000000322 30 6 0.000000212 0.000000886 0.000000431 31 6 0.000000223 0.000000605 0.000000315 32 1 0.000000147 -0.000000242 0.000000721 33 1 0.000000239 0.000000370 0.000000708 34 1 -0.000000024 0.000000003 -0.000000047 35 1 0.000000093 0.000000337 0.000000002 36 1 -0.000000227 -0.000000487 -0.000000352 37 1 -0.000000261 -0.000000866 -0.000000348 38 1 -0.000000359 -0.000001184 -0.000000480 39 1 -0.000000246 -0.000000659 -0.000000526 40 1 -0.000000146 -0.000000337 -0.000000383 41 1 0.000000108 0.000000474 0.000000079 42 1 0.000000330 0.000001142 0.000000392 43 1 0.000000308 0.000000988 0.000000434 44 1 0.000000131 0.000000150 0.000000446 45 1 0.000000054 -0.000000082 0.000000198 46 1 -0.000000022 0.000000360 -0.000000391 47 1 -0.000000014 0.000000420 -0.000000461 48 1 0.000000061 0.000000601 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000447 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 0.000000042 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= -6.37D-12 DEPred=-1.19D-11 R= 5.34D-01 Trust test= 5.34D-01 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00193 0.00245 0.00312 0.00382 0.00514 Eigenvalues --- 0.00811 0.00946 0.01335 0.01483 0.01633 Eigenvalues --- 0.01794 0.01901 0.02038 0.02067 0.02075 Eigenvalues --- 0.02129 0.02141 0.02156 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02257 0.02261 0.02280 0.02293 0.02407 Eigenvalues --- 0.02458 0.02489 0.03097 0.04535 0.04706 Eigenvalues --- 0.04869 0.05176 0.05489 0.05560 0.05564 Eigenvalues --- 0.05649 0.06001 0.06238 0.06613 0.07144 Eigenvalues --- 0.07446 0.08434 0.08786 0.09792 0.12589 Eigenvalues --- 0.15122 0.15420 0.15821 0.15938 0.15962 Eigenvalues --- 0.15993 0.16001 0.16005 0.16015 0.16019 Eigenvalues --- 0.16036 0.16129 0.16181 0.16958 0.18699 Eigenvalues --- 0.19283 0.19504 0.20860 0.21610 0.22039 Eigenvalues --- 0.22166 0.22522 0.22989 0.23385 0.23702 Eigenvalues --- 0.24057 0.24497 0.24651 0.24826 0.24994 Eigenvalues --- 0.25062 0.25182 0.25817 0.25935 0.26986 Eigenvalues --- 0.27303 0.28758 0.29377 0.29861 0.31096 Eigenvalues --- 0.32557 0.33639 0.34395 0.34449 0.34529 Eigenvalues --- 0.34648 0.34694 0.34804 0.34839 0.35342 Eigenvalues --- 0.35414 0.35448 0.35460 0.35493 0.35517 Eigenvalues --- 0.35717 0.35974 0.36031 0.36558 0.36771 Eigenvalues --- 0.39167 0.40594 0.41060 0.41877 0.42329 Eigenvalues --- 0.43151 0.44045 0.45315 0.45498 0.46447 Eigenvalues --- 0.46706 0.46839 0.47086 0.47498 0.47671 Eigenvalues --- 0.47964 0.48272 0.49352 0.51083 0.52490 Eigenvalues --- 0.52673 0.54121 0.54267 0.56331 0.59317 Eigenvalues --- 0.63598 0.67501 1.26112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.32263118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93077268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 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2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.645702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977255 6.694375 2 9 0 -2.005375 10.811613 2.790466 3 9 0 2.380420 9.362852 -0.051225 4 8 0 1.084752 8.431535 4.468648 5 7 0 1.112913 11.206999 5.095352 6 7 0 2.111521 10.935105 5.962659 7 7 0 2.702812 12.624610 4.577911 8 7 0 -0.487056 7.380683 6.491409 9 7 0 3.763377 4.203124 11.978395 10 6 0 3.037984 11.809898 5.611612 11 6 0 1.483579 12.211741 4.279352 12 6 0 -0.111176 10.438718 5.109421 13 6 0 -0.054421 9.196625 4.176824 14 6 0 -1.350911 8.340594 4.375888 15 6 0 -1.363114 7.114370 3.453565 16 6 0 -1.472199 7.893361 5.806948 17 6 0 -2.182725 7.278569 8.051759 18 6 0 -0.862546 7.032628 7.771374 19 6 0 2.980401 4.686040 11.266889 20 6 0 0.125103 6.437947 8.682746 21 6 0 -0.109202 6.369082 10.064291 22 6 0 0.820795 5.793615 10.914433 23 6 0 2.016788 5.278597 10.393129 24 6 0 2.266438 5.349726 9.015739 25 6 0 1.326860 5.924567 8.174063 26 6 0 0.065207 9.648515 2.725255 27 6 0 1.182082 9.293441 1.967003 28 6 0 1.293236 9.720928 0.652482 29 6 0 0.324963 10.502232 0.040646 30 6 0 -0.793888 10.863895 0.784487 31 6 0 -0.902681 10.436145 2.097902 32 1 0 3.987970 11.865128 6.126163 33 1 0 0.841909 12.607206 3.504362 34 1 0 0.914040 7.995908 5.326338 35 1 0 -2.211648 8.972420 4.139680 36 1 0 -2.732901 7.070638 8.958194 37 1 0 -1.018939 6.784491 10.485363 38 1 0 0.632198 5.747614 11.981598 39 1 0 3.191845 4.952265 8.612756 40 1 0 1.515739 5.973391 7.107567 41 1 0 1.958468 8.684671 2.413065 42 1 0 0.446196 10.817704 -0.989493 43 1 0 -1.583710 11.472971 0.358731 44 1 0 -0.939511 11.090533 4.826714 45 1 0 -0.259671 10.114540 6.140909 46 1 0 -0.479558 6.497712 3.633360 47 1 0 -2.255043 6.509374 3.635964 48 1 0 -1.366253 7.421434 2.404888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717248 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441768 3.897762 5.612014 2.845479 0.000000 6 N 5.920266 5.198739 6.221824 3.090984 1.350320 7 N 7.628562 5.352470 5.672028 4.495769 2.192064 8 N 2.556261 5.270062 7.413331 2.768832 4.376022 9 N 9.350310 12.703097 13.162337 9.025009 10.171308 10 C 7.203505 5.864376 6.203882 4.066303 2.082285 11 C 6.599089 4.043506 5.260646 3.805898 1.346386 12 C 4.088023 3.017382 5.830764 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007960 5.879385 2.439124 3.847640 15 C 3.716400 3.810749 5.599399 2.959284 5.057250 16 C 1.738193 4.230796 7.163817 2.935758 4.262555 17 C 1.715143 6.339957 9.530208 4.984417 5.918964 18 C 2.543650 6.355803 8.782928 4.081287 5.337500 19 C 8.190298 11.585782 12.261005 7.989887 9.170511 20 C 3.983503 7.641130 9.482815 4.759616 6.048886 21 C 4.700518 8.731557 10.839029 6.081978 7.041971 22 C 6.074956 9.958232 11.636904 6.969679 7.953097 23 C 6.765801 10.227050 11.220423 6.775631 8.001836 24 C 6.297191 9.318510 9.916049 5.618716 7.141968 25 C 4.981783 7.998132 8.977035 4.480357 6.117869 26 C 5.265521 2.375785 3.626384 2.357951 3.023891 27 C 6.424480 3.625302 2.348207 2.647751 3.667840 28 C 7.594247 4.079387 1.343648 4.033501 4.688285 29 C 7.840135 3.617692 2.351921 4.946946 5.164069 30 C 6.926089 2.344010 3.609401 4.797782 4.726221 31 C 5.605757 1.355196 4.068102 3.686298 3.693446 32 H 7.985880 6.939521 6.856073 4.792244 3.124366 33 H 6.789760 3.441050 5.053222 4.292442 2.136650 34 H 4.112712 4.783496 5.739076 0.977008 3.225525 35 H 2.843149 2.290319 6.229222 3.356639 4.118174 36 H 2.449579 7.250176 10.609897 6.048349 6.842610 37 H 4.424840 8.740836 11.367642 6.583246 7.290788 38 H 6.772130 10.820249 12.685229 7.990785 8.800929 39 H 7.122531 9.759206 9.755832 5.806788 7.470996 40 H 4.925252 7.378618 7.967711 3.632095 5.621559 41 H 6.562390 4.514240 2.590502 2.247861 3.777798 42 H 8.873687 4.505365 2.595797 5.991065 6.133628 43 H 7.366600 2.555099 4.509434 5.767361 5.456931 44 H 4.157036 2.315204 6.148261 3.360971 2.073204 45 H 3.491422 3.841727 6.773304 2.726983 2.042216 46 H 4.211110 4.652777 5.473999 2.623822 5.181773 47 H 3.465801 4.391635 6.574589 3.942372 5.961595 48 H 4.611160 3.471377 4.882536 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434647 6.429270 0.000000 9 N 9.178086 11.261145 7.633484 0.000000 10 C 1.321678 1.358174 5.728691 9.946111 0.000000 11 C 2.204004 1.321411 5.667073 11.340665 2.086282 12 C 2.432035 3.602659 3.376797 10.053735 3.471244 13 C 3.301942 4.417498 2.973571 10.018739 4.295438 14 C 4.608444 5.901379 2.478528 10.053492 5.729353 15 C 5.741659 6.939643 3.172837 10.364796 6.787843 16 C 4.703137 6.428528 1.304543 8.894710 5.976552 17 C 6.014577 8.032200 2.306601 7.760990 7.330966 18 C 5.229326 7.360723 1.378566 6.863256 6.534601 19 C 8.242610 10.384622 6.487647 1.162970 9.095868 20 C 5.618644 7.859330 2.462813 5.393771 6.839196 21 C 6.527140 8.782905 3.732505 4.832395 7.702831 22 C 7.254030 9.505577 4.877745 3.510052 8.320546 23 C 7.185688 9.394216 5.090326 2.592351 8.158654 24 C 6.367241 8.532801 4.251913 3.511816 7.342832 25 C 5.532765 7.727621 2.870869 4.834555 6.643133 26 C 4.040235 4.387076 4.430798 11.355586 4.673333 27 C 4.418618 4.497349 5.187959 11.523992 4.802094 28 C 5.508339 5.082053 6.537527 12.838383 5.656935 29 C 6.200758 5.544856 7.212197 13.928794 6.332941 30 C 5.938008 5.451339 6.692972 13.799931 6.235327 31 C 4.926532 4.892791 5.367635 12.579618 5.455474 32 H 2.100653 2.150704 6.345827 9.643929 1.081798 33 H 3.232810 2.148434 6.164832 12.287099 3.146260 34 H 3.236934 5.018440 1.923269 8.170299 4.374819 35 H 5.085781 6.138603 3.322420 10.949546 6.146259 36 H 6.883004 8.920788 3.350368 7.716597 8.183111 37 H 6.890735 9.102550 4.073084 5.635880 8.091155 38 H 8.082455 10.314800 5.836250 3.491381 9.116787 39 H 6.632080 8.682396 4.891997 3.495052 7.487166 40 H 5.126829 7.214362 2.524146 5.648954 6.214493 41 H 4.205650 4.556722 4.930909 10.716226 4.600337 42 H 7.149790 6.273213 8.285407 14.930588 7.160754 43 H 6.734096 6.123890 7.453806 14.712532 7.004737 44 H 3.259344 3.960027 4.091322 10.986360 4.117526 45 H 2.515482 4.185657 2.765597 9.230709 3.745521 46 H 5.641789 6.968396 2.991344 9.638840 6.671275 47 H 6.638334 7.928663 3.469657 10.542121 7.746927 48 H 6.090856 6.953586 4.180228 11.327959 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386278 1.554270 0.000000 14 C 4.798899 2.545023 1.566302 0.000000 15 C 5.896505 3.919248 2.563506 1.534423 0.000000 16 C 5.451475 2.969474 2.523073 1.504214 2.481358 17 C 7.211727 4.789072 4.819101 3.915589 4.673554 18 C 6.672460 4.387710 4.272790 3.671321 4.347496 19 C 10.377973 8.975832 8.934458 8.921991 9.263419 20 C 7.387289 5.369418 5.286385 4.934340 5.478748 21 C 8.374911 6.411917 6.531483 6.147083 6.769745 22 C 9.255048 7.492910 7.598806 7.345473 7.885328 23 C 9.259107 7.685873 7.634350 7.544827 7.934188 24 C 8.374574 6.841799 6.603039 6.599904 6.872074 25 C 7.397424 5.642476 5.347169 5.237726 5.561896 26 C 3.316191 2.517892 1.524981 2.537841 2.998737 27 C 3.735550 3.585941 2.534092 3.623079 3.665548 28 C 4.403927 4.727780 3.809470 4.770806 4.657940 29 C 4.715023 5.087901 4.353908 5.125969 5.096590 30 C 4.383791 4.399082 3.851565 4.424419 4.637556 31 C 3.688591 3.113798 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861281 3.589942 4.875654 5.919118 34 H 4.381074 2.658091 1.923804 2.480357 3.077307 35 H 4.916036 2.739053 2.169165 1.093557 2.154789 36 H 8.130264 5.747213 5.878398 4.951788 5.672668 37 H 8.615812 6.563396 6.822489 6.313268 7.047941 38 H 10.091301 8.353794 8.560468 8.276659 8.864346 39 H 8.625343 7.299621 6.944805 7.075906 7.213847 40 H 6.849587 5.155443 4.630755 4.613394 4.789714 41 H 4.018553 3.824976 2.724823 3.863037 3.818559 42 H 5.547994 6.136045 5.437770 6.176809 6.060449 43 H 5.032426 5.080069 4.700884 5.099366 5.350146 44 H 2.725449 1.091295 2.189208 2.816853 4.227866 45 H 3.301903 1.091380 2.177688 2.730016 4.176173 46 H 6.076294 4.224452 2.785718 2.169521 1.092367 47 H 6.848958 4.712429 3.515193 2.172167 1.093082 48 H 5.880663 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722939 3.029348 2.503056 3.718134 1.402963 22 C 5.979394 4.406940 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270924 1.429381 2.801423 24 C 5.544712 4.944163 3.764459 2.453140 2.424959 25 C 4.161023 3.763704 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299710 6.767794 27 C 4.873460 7.239191 6.556104 10.533279 7.373755 28 C 6.128308 8.532099 7.909044 11.868541 8.753722 29 C 6.579228 8.992131 8.556430 12.919287 9.552186 30 C 5.874461 8.221719 7.968683 12.739383 9.100333 31 C 4.532894 6.859826 6.616179 11.498363 7.771880 32 H 6.759459 7.926028 7.041824 8.887157 7.135276 33 H 5.733877 7.630308 7.224160 11.294904 8.086361 34 H 2.436317 4.187176 3.172123 7.107405 3.783535 35 H 2.119182 4.263135 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215448 6.607435 2.940128 37 H 4.829349 2.742434 2.729793 4.583558 2.162950 38 H 6.867242 5.070626 4.648818 2.674286 3.408243 39 H 6.186753 5.883231 4.633996 2.675819 3.408380 40 H 3.782284 4.034058 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768500 6.907814 42 H 7.643535 10.058873 9.632880 13.936943 10.622503 43 H 6.519901 8.782625 8.670871 13.633835 9.877284 44 H 3.386226 5.145635 5.014333 9.892376 6.135874 45 H 2.552526 3.923291 3.538369 8.138940 4.486237 46 H 2.767248 4.799246 4.189986 8.574628 5.085813 47 H 2.690991 4.482871 4.394822 9.432149 5.580341 48 H 3.436270 5.707380 5.404078 10.242599 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040308 9.082609 9.038868 7.930650 6.719305 27 C 8.705479 9.614354 9.370982 8.149442 7.063842 28 C 10.088799 10.997937 10.730240 9.486760 8.425418 29 C 10.851032 11.859855 11.718470 10.529480 9.386761 30 C 10.333774 11.442497 11.463919 10.369434 9.137853 31 C 8.979642 10.112105 10.194822 9.152675 7.889545 32 H 7.905833 8.355944 8.091660 7.332380 6.823904 33 H 9.102279 10.066510 10.126400 9.223643 8.166943 34 H 5.112903 6.007128 5.854246 4.737398 3.545477 35 H 6.804312 8.074514 8.404143 7.546729 6.171441 36 H 2.932478 4.252812 5.275414 5.287555 4.290687 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257025 9.051285 8.676760 7.403514 6.419205 42 H 11.928320 12.926145 12.755882 11.546287 10.425406 43 H 11.064436 12.225366 12.329761 11.281027 10.016767 44 H 7.100262 8.259318 8.573405 7.796340 6.559603 45 H 5.426234 6.528731 6.830079 6.111410 4.920027 46 H 6.442871 7.429717 7.308383 6.150478 4.920328 47 H 6.778473 7.934053 8.088426 7.122539 5.810884 48 H 7.832884 8.935621 8.935811 7.822517 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645142 5.637836 6.466867 7.232470 7.238932 33 H 3.156601 3.668819 4.082587 4.086010 3.621144 34 H 3.196446 3.611174 4.996441 5.879389 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104271 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342499 9.148868 10.519239 11.167802 10.526119 38 H 10.060735 10.638015 12.023854 12.856403 12.392955 39 H 8.154342 8.188467 9.471580 10.606706 10.588448 40 H 5.900444 6.128577 7.467374 8.477601 8.320622 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434903 46 H 3.324001 3.654298 4.734718 5.439764 5.222876 47 H 4.008386 4.727609 5.639639 5.960341 5.406269 48 H 2.666759 3.192204 3.928293 4.235702 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495179 0.000000 33 H 3.120133 4.161998 0.000000 34 H 4.435994 5.005960 4.958717 0.000000 35 H 2.832798 7.123843 4.789521 3.483053 0.000000 36 H 7.857477 8.727981 8.554363 5.229405 5.206395 37 H 9.148640 8.359704 9.279071 5.640876 6.817425 38 H 11.046521 9.108858 10.906948 7.030415 8.943294 39 H 9.448884 7.389495 9.498211 5.025206 8.085034 40 H 7.131737 6.464337 7.579225 2.761411 5.629915 41 H 3.369445 5.293513 4.221838 3.170550 4.522595 42 H 3.390731 8.017096 4.853209 6.933335 6.064455 43 H 2.136241 8.028741 4.130994 6.557885 4.576313 44 H 2.806421 5.154478 2.687447 3.641701 2.564517 45 H 4.106434 4.594261 3.791866 2.555333 3.019862 46 H 4.248285 7.414988 6.252107 2.655727 3.062789 47 H 4.428775 8.594208 6.840467 3.887189 2.514400 48 H 3.065555 7.890629 5.742566 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313394 0.000000 38 H 4.713306 2.457659 0.000000 39 H 6.301542 4.959275 4.305051 0.000000 40 H 4.762322 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811222 10.096638 7.340861 5.439246 42 H 11.095207 12.250949 13.928014 11.582104 9.495981 43 H 9.728923 11.173607 13.144618 11.552249 9.241145 44 H 6.036964 7.111162 9.066941 8.311471 6.116837 45 H 4.829006 5.526300 7.347048 6.683716 4.608213 46 H 5.810306 6.879181 8.455278 6.376675 4.040574 47 H 5.373033 6.965480 8.863748 7.540665 5.153455 48 H 6.703476 8.112978 9.925162 8.087687 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985221 4.530356 0.000000 45 H 4.567437 7.199675 6.085392 1.772528 0.000000 46 H 3.495123 6.394538 6.057685 4.767563 4.406540 47 H 4.897048 6.874100 5.985670 4.912792 4.822186 48 H 3.556629 5.132391 4.544117 4.416972 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586358161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000032 -0.000005 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3108 758. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000067 -0.000000066 2 9 0.000000169 0.000000564 0.000000326 3 9 0.000000210 0.000000912 0.000000215 4 8 0.000000128 0.000000129 -0.000000350 5 7 0.000000033 -0.000000028 0.000000250 6 7 0.000000140 -0.000000002 0.000000921 7 7 -0.000000106 0.000000152 0.000000970 8 7 -0.000000086 -0.000000047 -0.000000307 9 7 -0.000000468 -0.000001232 -0.000000683 10 6 0.000000324 -0.000000385 0.000000297 11 6 0.000000346 0.000000278 0.000000773 12 6 0.000000175 -0.000000035 0.000000248 13 6 0.000000129 0.000000386 0.000000159 14 6 0.000000088 0.000000069 -0.000000124 15 6 -0.000000013 0.000000437 -0.000000253 16 6 -0.000000057 -0.000000081 -0.000000245 17 6 -0.000000186 -0.000000340 -0.000000452 18 6 -0.000000195 -0.000000411 -0.000000016 19 6 -0.000000238 -0.000001273 -0.000000488 20 6 -0.000000178 -0.000000539 -0.000000380 21 6 -0.000000276 -0.000000747 -0.000000533 22 6 -0.000000277 -0.000000976 -0.000000505 23 6 -0.000000411 -0.000000871 -0.000000477 24 6 -0.000000354 -0.000000657 -0.000000627 25 6 -0.000000218 -0.000000559 -0.000000365 26 6 0.000000217 0.000000505 0.000000220 27 6 0.000000246 0.000000538 0.000000114 28 6 0.000000140 0.000000826 0.000000225 29 6 0.000000360 0.000000967 0.000000361 30 6 0.000000293 0.000000855 0.000000379 31 6 0.000000057 0.000000712 0.000000167 32 1 0.000000086 -0.000000267 0.000000717 33 1 0.000000249 0.000000305 0.000000770 34 1 -0.000000085 -0.000000122 0.000000263 35 1 0.000000067 0.000000416 -0.000000021 36 1 -0.000000147 -0.000000536 -0.000000363 37 1 -0.000000245 -0.000000802 -0.000000338 38 1 -0.000000335 -0.000001154 -0.000000450 39 1 -0.000000245 -0.000000707 -0.000000510 40 1 -0.000000163 -0.000000366 -0.000000433 41 1 0.000000101 0.000000480 0.000000112 42 1 0.000000334 0.000001116 0.000000436 43 1 0.000000298 0.000000973 0.000000463 44 1 0.000000112 0.000000178 0.000000352 45 1 -0.000000023 -0.000000040 0.000000360 46 1 0.000000004 0.000000383 -0.000000388 47 1 -0.000000014 0.000000429 -0.000000451 48 1 0.000000070 0.000000635 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000060 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= -2.18D-11 DEPred=-1.65D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00220 0.00253 0.00294 0.00382 0.00441 Eigenvalues --- 0.00810 0.00949 0.01339 0.01471 0.01634 Eigenvalues --- 0.01794 0.01901 0.02039 0.02067 0.02072 Eigenvalues --- 0.02129 0.02143 0.02153 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02262 0.02278 0.02294 0.02404 Eigenvalues --- 0.02464 0.02489 0.03100 0.04531 0.04700 Eigenvalues --- 0.04832 0.05172 0.05485 0.05558 0.05586 Eigenvalues --- 0.05731 0.06032 0.06208 0.06625 0.07272 Eigenvalues --- 0.07437 0.08428 0.08764 0.09799 0.12553 Eigenvalues --- 0.15117 0.15385 0.15833 0.15936 0.15940 Eigenvalues --- 0.15993 0.16001 0.16005 0.16014 0.16018 Eigenvalues --- 0.16037 0.16131 0.16168 0.16925 0.18729 Eigenvalues --- 0.19257 0.19372 0.20843 0.21592 0.22041 Eigenvalues --- 0.22255 0.22536 0.22988 0.23376 0.23702 Eigenvalues --- 0.24051 0.24480 0.24630 0.24825 0.24990 Eigenvalues --- 0.25061 0.25184 0.25808 0.25928 0.26966 Eigenvalues --- 0.27282 0.28727 0.29378 0.29872 0.31100 Eigenvalues --- 0.32565 0.33602 0.34362 0.34448 0.34526 Eigenvalues --- 0.34618 0.34700 0.34807 0.34818 0.35343 Eigenvalues --- 0.35414 0.35450 0.35460 0.35494 0.35516 Eigenvalues --- 0.35720 0.35974 0.36029 0.36525 0.36760 Eigenvalues --- 0.39186 0.40575 0.41049 0.41905 0.42324 Eigenvalues --- 0.43126 0.44119 0.45262 0.45479 0.46457 Eigenvalues --- 0.46718 0.46840 0.47041 0.47485 0.47634 Eigenvalues --- 0.47969 0.48305 0.49234 0.51070 0.52302 Eigenvalues --- 0.52822 0.54119 0.54318 0.56374 0.59278 Eigenvalues --- 0.63495 0.67329 1.26121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.93603245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20354388D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15930 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 0.00000 0.00000 -0.00001 -0.00001 0.03941 D14 -1.56876 0.00000 0.00000 0.00002 0.00002 -1.56874 D15 2.56796 0.00000 0.00000 0.00002 0.00002 2.56798 D16 0.52848 0.00000 0.00000 0.00002 0.00002 0.52850 D17 1.53700 0.00000 0.00000 0.00003 0.00003 1.53702 D18 -0.60947 0.00000 0.00000 0.00003 0.00003 -0.60944 D19 -2.64895 0.00000 0.00000 0.00003 0.00003 -2.64892 D20 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 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-0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.144649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977249 6.694371 2 9 0 -2.005373 10.811605 2.790467 3 9 0 2.380433 9.362868 -0.051218 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111531 10.935100 5.962638 7 7 0 2.702780 12.624643 4.577917 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763370 4.203117 11.978397 10 6 0 3.037979 11.809911 5.611594 11 6 0 1.483546 12.211767 4.279370 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340586 4.375884 15 6 0 -1.363104 7.114364 3.453560 16 6 0 -1.472198 7.893352 5.806944 17 6 0 -2.182724 7.278566 8.051756 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109181 6.369129 10.064296 22 6 0 0.820815 5.793661 10.914439 23 6 0 2.016783 5.278592 10.393130 24 6 0 2.266412 5.349672 9.015733 25 6 0 1.326836 5.924515 8.174055 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865141 6.126130 33 1 0 0.841859 12.607242 3.504399 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732899 7.070632 8.958191 37 1 0 -1.018897 6.784581 10.485370 38 1 0 0.632236 5.747699 11.981609 39 1 0 3.191800 4.952172 8.612747 40 1 0 1.515698 5.973302 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358735 44 1 0 -0.939516 11.090520 4.826721 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479547 6.497707 3.633357 47 1 0 -2.255033 6.509366 3.635956 48 1 0 -1.366241 7.421429 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441765 3.897757 5.612008 2.845487 0.000000 6 N 5.920276 5.198733 6.221792 3.090978 1.350321 7 N 7.628557 5.352457 5.672035 4.495792 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376027 9 N 9.350309 12.703094 13.162340 9.025008 10.171315 10 C 7.203512 5.864365 6.203856 4.066309 2.082285 11 C 6.599079 4.043494 5.260668 3.805924 1.346386 12 C 4.088017 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716404 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984417 5.918962 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190296 11.585779 12.261008 7.989886 9.170519 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731537 10.839016 6.081961 7.041939 22 C 6.074956 9.958214 11.636893 6.969665 7.953071 23 C 6.765799 10.227046 11.220426 6.775630 8.001842 24 C 6.297188 9.318520 9.916066 5.618731 7.142007 25 C 4.981780 7.998144 8.977052 4.480376 6.117911 26 C 5.265520 2.375785 3.626384 2.357951 3.023886 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985892 6.939510 6.856034 4.792245 3.124366 33 H 6.789740 3.441038 5.053275 4.292476 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048349 6.842608 37 H 4.424842 8.740801 11.367617 6.583217 7.290726 38 H 6.772132 10.820223 12.685210 7.990763 8.800883 39 H 7.122528 9.759227 9.755862 5.806816 7.471061 40 H 4.925246 7.378643 7.967745 3.632137 5.621637 41 H 6.562393 4.514240 2.590502 2.247861 3.777795 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366596 2.555098 4.509434 5.767361 5.456923 44 H 4.157023 2.315205 6.148262 3.360971 2.073203 45 H 3.491419 3.841731 6.773302 2.726983 2.042217 46 H 4.211114 4.652776 5.474004 2.623818 5.181775 47 H 3.465808 4.391634 6.574593 3.942369 5.961596 48 H 4.611164 3.471378 4.882539 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429284 0.000000 9 N 9.178101 11.261175 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946139 0.000000 11 C 2.204004 1.321411 5.667082 11.340683 2.086282 12 C 2.432036 3.602659 3.376793 10.053731 3.471245 13 C 3.301935 4.417506 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428535 1.304543 8.894709 5.976562 17 C 6.014589 8.032201 2.306602 7.760988 7.330977 18 C 5.229337 7.360732 1.378566 6.863255 6.534615 19 C 8.242624 10.384650 6.487646 1.162970 9.095896 20 C 5.618656 7.859343 2.462813 5.393771 6.839214 21 C 6.527116 8.782877 3.732500 4.832395 7.702809 22 C 7.254011 9.505557 4.877741 3.510052 8.320531 23 C 7.185702 9.394241 5.090325 2.592351 8.158679 24 C 6.367291 8.532868 4.251916 3.511815 7.342899 25 C 5.532818 7.727687 2.870874 4.834555 6.643200 26 C 4.040217 4.387078 4.430798 11.355585 4.673319 27 C 4.418592 4.497357 5.187960 11.523992 4.802075 28 C 5.508310 5.082056 6.537528 12.838384 5.656911 29 C 6.200733 5.544849 7.212197 13.928794 6.332915 30 C 5.937988 5.451327 6.692970 13.799930 6.235305 31 C 4.926518 4.892782 5.367633 12.579617 5.455458 32 H 2.100653 2.150704 6.345844 9.643967 1.081798 33 H 3.232811 2.148434 6.164838 12.287115 3.146260 34 H 3.236934 5.018462 1.923270 8.170297 4.374830 35 H 5.085783 6.138600 3.322419 10.949545 6.146258 36 H 6.883019 8.920787 3.350368 7.716592 8.183123 37 H 6.890682 9.102484 4.073074 5.635882 8.091099 38 H 8.082416 10.314754 5.836244 3.491381 9.116748 39 H 6.632156 8.682500 4.892003 3.495051 7.487266 40 H 5.126919 7.214470 2.524155 5.648955 6.214599 41 H 4.205622 4.556739 4.930912 10.716227 4.600321 42 H 7.149764 6.273205 8.285407 14.930589 7.160726 43 H 6.734079 6.123872 7.453803 14.712531 7.004715 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185657 2.765594 9.230701 3.745527 46 H 5.641781 6.968411 2.991344 9.638838 6.671276 47 H 6.638332 7.928671 3.469657 10.542119 7.746929 48 H 6.090846 6.953593 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969471 2.523073 1.504214 2.481358 17 C 7.211720 4.789064 4.819099 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377989 8.975827 8.934456 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374876 6.411882 6.531463 6.147076 6.769750 22 C 9.255022 7.492881 7.598789 7.345468 7.885332 23 C 9.259120 7.685867 7.634347 7.544825 7.934187 24 C 8.374626 6.841818 6.603052 6.599906 6.872067 25 C 7.397477 5.642499 5.347184 5.237730 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735571 3.585939 2.534092 3.623080 3.665551 28 C 4.403944 4.727779 3.809470 4.770807 4.657943 29 C 4.715031 5.087901 4.353908 5.125969 5.096592 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688590 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589960 4.875660 5.919135 34 H 4.381096 2.658091 1.923804 2.480358 3.077306 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130254 5.747206 5.878397 4.951789 5.672672 37 H 8.615742 6.563338 6.822455 6.313256 7.047949 38 H 10.091253 8.353750 8.560443 8.276651 8.864354 39 H 8.625428 7.299658 6.944830 7.075913 7.213836 40 H 6.849680 5.155493 4.630790 4.613402 4.789697 41 H 4.018580 3.824974 2.724823 3.863039 3.818563 42 H 5.548000 6.136045 5.437770 6.176810 6.060451 43 H 5.032419 5.080070 4.700885 5.099365 5.350147 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076310 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161025 3.763698 2.486655 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992131 8.556428 12.919287 9.552185 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616176 11.498362 7.771876 32 H 6.759472 7.926046 7.041844 8.887194 7.135301 33 H 5.733875 7.630291 7.224155 11.294917 8.086362 34 H 2.436319 4.187177 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883224 4.633996 2.675818 3.408379 40 H 3.782288 4.034049 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058872 9.632879 13.936944 10.622502 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386217 5.145621 5.014320 9.892368 6.135862 45 H 2.552527 3.923284 3.538360 8.138932 4.486228 46 H 2.767248 4.799251 4.189987 8.574625 5.085814 47 H 2.690992 4.482877 4.394824 9.432147 5.580343 48 H 3.436270 5.707383 5.404079 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082594 9.038867 7.930663 6.719321 27 C 8.705464 9.614341 9.370983 8.149458 7.063859 28 C 10.088784 10.997925 10.730241 9.486776 8.425435 29 C 10.851016 11.859841 11.718470 10.529494 9.386776 30 C 10.333756 11.442481 11.463918 10.369447 9.137866 31 C 8.979623 10.112089 10.194820 9.152687 7.889559 32 H 7.905818 8.355936 8.091694 7.332457 6.823979 33 H 9.102240 10.066480 10.126409 9.223691 8.166991 34 H 5.112887 6.007114 5.854244 4.737411 3.545494 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932486 4.252816 5.275409 5.287545 4.290676 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257012 9.051273 8.676761 7.403531 6.419224 42 H 11.928305 12.926131 12.755882 11.546301 10.425421 43 H 11.064418 12.225350 12.329758 11.281039 10.016779 44 H 7.100224 8.259285 8.573396 7.796354 6.559620 45 H 5.426195 6.528697 6.830070 6.111427 4.920049 46 H 6.442878 7.429723 7.308381 6.150468 4.920317 47 H 6.778488 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466833 7.232436 7.238905 33 H 3.156629 3.668864 4.082634 4.086043 3.621160 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217267 37 H 8.342467 9.148840 10.519211 11.167772 10.526087 38 H 10.060711 10.637994 12.023833 12.856381 12.392931 39 H 8.154368 8.188496 9.471609 10.606733 10.588472 40 H 5.900477 6.128613 7.467407 8.477631 8.320650 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324003 3.654302 4.734722 5.439767 5.222878 47 H 4.008387 4.727612 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005969 4.958744 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.728001 8.554343 5.229405 5.206397 37 H 9.148607 8.359654 9.278996 5.640849 6.817412 38 H 11.046496 9.108825 10.906895 7.030395 8.943285 39 H 9.448908 7.389607 9.498291 5.025230 8.085042 40 H 7.131766 6.464450 7.579311 2.761454 5.629924 41 H 3.369445 5.293488 4.221888 3.170551 4.522596 42 H 3.390731 8.017058 4.853241 6.933336 6.064453 43 H 2.136240 8.028715 4.130998 6.557885 4.576310 44 H 2.806422 5.154479 2.687430 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019868 46 H 4.248286 7.414985 6.252132 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890619 5.742586 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313418 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301529 4.959276 4.305051 0.000000 40 H 4.762306 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811196 10.096619 7.340892 5.439284 42 H 11.095207 12.250919 13.927992 11.582131 9.496011 43 H 9.728920 11.173574 13.144594 11.552272 9.241171 44 H 6.036950 7.111099 9.066894 8.311503 6.116878 45 H 4.829000 5.526237 7.347001 6.683751 4.608262 46 H 5.810310 6.879192 8.455287 6.376660 4.040551 47 H 5.373040 6.965504 8.863767 7.540642 5.153423 48 H 6.703480 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057687 4.767559 4.406539 47 H 4.897052 6.874102 5.985670 4.912787 4.822188 48 H 3.556631 5.132394 4.544118 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583675411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000034 0.000005 -0.000011 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000029 -0.000000114 -0.000000115 2 9 0.000000203 0.000000588 0.000000311 3 9 0.000000255 0.000000881 0.000000211 4 8 0.000000093 0.000000135 -0.000000063 5 7 0.000000063 0.000000008 0.000000697 6 7 0.000000083 -0.000000167 0.000000482 7 7 0.000000405 0.000000023 0.000000886 8 7 -0.000000057 -0.000000119 -0.000000343 9 7 -0.000000432 -0.000001288 -0.000000648 10 6 0.000000021 -0.000000048 0.000000597 11 6 0.000000204 0.000000104 0.000000612 12 6 0.000000145 0.000000099 0.000000278 13 6 0.000000035 0.000000250 0.000000077 14 6 0.000000015 0.000000169 -0.000000113 15 6 -0.000000006 0.000000465 -0.000000294 16 6 -0.000000028 0.000000001 -0.000000144 17 6 -0.000000208 -0.000000304 -0.000000370 18 6 -0.000000173 -0.000000379 -0.000000234 19 6 -0.000000361 -0.000001121 -0.000000592 20 6 -0.000000193 -0.000000543 -0.000000421 21 6 -0.000000275 -0.000000824 -0.000000363 22 6 -0.000000327 -0.000000983 -0.000000466 23 6 -0.000000290 -0.000000965 -0.000000481 24 6 -0.000000224 -0.000000718 -0.000000454 25 6 -0.000000209 -0.000000465 -0.000000456 26 6 0.000000160 0.000000478 0.000000174 27 6 0.000000157 0.000000583 0.000000180 28 6 0.000000171 0.000000844 0.000000231 29 6 0.000000315 0.000000935 0.000000362 30 6 0.000000251 0.000000874 0.000000407 31 6 0.000000179 0.000000641 0.000000252 32 1 0.000000078 -0.000000277 0.000000712 33 1 0.000000195 0.000000366 0.000000706 34 1 -0.000000055 -0.000000009 0.000000013 35 1 0.000000097 0.000000352 0.000000006 36 1 -0.000000209 -0.000000478 -0.000000383 37 1 -0.000000245 -0.000000865 -0.000000349 38 1 -0.000000360 -0.000001170 -0.000000488 39 1 -0.000000258 -0.000000666 -0.000000536 40 1 -0.000000146 -0.000000352 -0.000000401 41 1 0.000000110 0.000000465 0.000000098 42 1 0.000000327 0.000001138 0.000000408 43 1 0.000000309 0.000000984 0.000000439 44 1 0.000000116 0.000000171 0.000000446 45 1 0.000000058 -0.000000090 0.000000239 46 1 -0.000000008 0.000000358 -0.000000387 47 1 -0.000000010 0.000000424 -0.000000462 48 1 0.000000061 0.000000608 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000444 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 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= -2.46D-11 DEPred=-2.14D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00209 0.00246 0.00309 0.00384 0.00486 Eigenvalues --- 0.00811 0.00948 0.01339 0.01478 0.01634 Eigenvalues --- 0.01794 0.01901 0.02038 0.02067 0.02075 Eigenvalues --- 0.02129 0.02143 0.02155 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02257 0.02262 0.02280 0.02294 0.02406 Eigenvalues --- 0.02460 0.02489 0.03099 0.04534 0.04705 Eigenvalues --- 0.04854 0.05173 0.05489 0.05559 0.05579 Eigenvalues --- 0.05668 0.06013 0.06226 0.06614 0.07154 Eigenvalues --- 0.07427 0.08434 0.08777 0.09797 0.12583 Eigenvalues --- 0.15122 0.15415 0.15824 0.15938 0.15956 Eigenvalues --- 0.15993 0.16001 0.16005 0.16014 0.16019 Eigenvalues --- 0.16039 0.16128 0.16179 0.16958 0.18714 Eigenvalues --- 0.19284 0.19493 0.20833 0.21598 0.22039 Eigenvalues --- 0.22203 0.22521 0.22988 0.23385 0.23703 Eigenvalues --- 0.24053 0.24491 0.24657 0.24827 0.24995 Eigenvalues --- 0.25063 0.25185 0.25814 0.25945 0.26983 Eigenvalues --- 0.27297 0.28788 0.29377 0.29900 0.31111 Eigenvalues --- 0.32568 0.33646 0.34392 0.34448 0.34529 Eigenvalues --- 0.34644 0.34699 0.34806 0.34841 0.35342 Eigenvalues --- 0.35414 0.35451 0.35461 0.35495 0.35518 Eigenvalues --- 0.35718 0.35975 0.36040 0.36581 0.36751 Eigenvalues --- 0.39191 0.40592 0.41047 0.41890 0.42333 Eigenvalues --- 0.43141 0.44097 0.45274 0.45484 0.46483 Eigenvalues --- 0.46706 0.46846 0.47032 0.47510 0.47694 Eigenvalues --- 0.47977 0.48309 0.49302 0.51084 0.52383 Eigenvalues --- 0.52753 0.54111 0.54309 0.56363 0.59290 Eigenvalues --- 0.63592 0.67468 1.26131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.78920049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09167127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -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 0.000021 0.000004 NO Predicted change in Energy=-9.258621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977252 6.694373 2 9 0 -2.005375 10.811610 2.790465 3 9 0 2.380425 9.362858 -0.051222 4 8 0 1.084752 8.431532 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111524 10.935101 5.962654 7 7 0 2.702804 12.624617 4.577914 8 7 0 -0.487057 7.380681 6.491408 9 7 0 3.763377 4.203126 11.978395 10 6 0 3.037983 11.809898 5.611608 11 6 0 1.483570 12.211747 4.279359 12 6 0 -0.111176 10.438715 5.109423 13 6 0 -0.054420 9.196623 4.176824 14 6 0 -1.350911 8.340592 4.375887 15 6 0 -1.363112 7.114368 3.453563 16 6 0 -1.472200 7.893358 5.806946 17 6 0 -2.182725 7.278567 8.051758 18 6 0 -0.862547 7.032627 7.771373 19 6 0 2.980401 4.686041 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109195 6.369097 10.064292 22 6 0 0.820802 5.793631 10.914434 23 6 0 2.016787 5.278598 10.393129 24 6 0 2.266431 5.349711 9.015737 25 6 0 1.326853 5.924552 8.174060 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182085 9.293443 1.967004 28 6 0 1.293240 9.720932 0.652484 29 6 0 0.324967 10.502236 0.040648 30 6 0 -0.793886 10.863896 0.784489 31 6 0 -0.902680 10.436145 2.097902 32 1 0 3.987972 11.865128 6.126154 33 1 0 0.841896 12.607216 3.504374 34 1 0 0.914041 7.995905 5.326339 35 1 0 -2.211647 8.972418 4.139679 36 1 0 -2.732901 7.070635 8.958192 37 1 0 -1.018926 6.784519 10.485365 38 1 0 0.632211 5.747642 11.981601 39 1 0 3.191832 4.952239 8.612753 40 1 0 1.515726 5.973364 7.107562 41 1 0 1.958471 8.684674 2.413067 42 1 0 0.446200 10.817708 -0.989490 43 1 0 -1.583708 11.472972 0.358732 44 1 0 -0.939512 11.090529 4.826715 45 1 0 -0.259671 10.114536 6.140910 46 1 0 -0.479556 6.497711 3.633357 47 1 0 -2.255041 6.509372 3.635961 48 1 0 -1.366252 7.421433 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441768 3.897762 5.612012 2.845481 0.000000 6 N 5.920269 5.198739 6.221813 3.090982 1.350321 7 N 7.628561 5.352468 5.672028 4.495775 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376022 9 N 9.350310 12.703095 13.162336 9.025007 10.171306 10 C 7.203508 5.864374 6.203873 4.066304 2.082285 11 C 6.599087 4.043504 5.260651 3.805905 1.346386 12 C 4.088022 3.017384 5.830763 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007959 5.879387 2.439124 3.847640 15 C 3.716401 3.810748 5.599401 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262555 17 C 1.715142 6.339956 9.530209 4.984417 5.918963 18 C 2.543650 6.355802 8.782929 4.081287 5.337499 19 C 8.190298 11.585781 12.261004 7.989885 9.170510 20 C 3.983503 7.641128 9.482815 4.759614 6.048885 21 C 4.700519 8.731551 10.839024 6.081972 7.041959 22 C 6.074956 9.958226 11.636899 6.969674 7.953086 23 C 6.765800 10.227048 11.220423 6.775630 8.001834 24 C 6.297190 9.318513 9.916052 5.618719 7.141977 25 C 4.981782 7.998136 8.977039 4.480361 6.117879 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840136 3.617692 2.351920 4.946946 5.164067 30 C 6.926089 2.344010 3.609401 4.797782 4.726219 31 C 5.605757 1.355196 4.068102 3.686298 3.693445 32 H 7.985884 6.939519 6.856059 4.792243 3.124365 33 H 6.789755 3.441049 5.053237 4.292452 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225526 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048349 6.842609 37 H 4.424841 8.740826 11.367634 6.583236 7.290767 38 H 6.772131 10.820241 12.685222 7.990777 8.800912 39 H 7.122530 9.759212 9.755840 5.806795 7.471012 40 H 4.925250 7.378625 7.967721 3.632107 5.621581 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133626 43 H 7.366600 2.555099 4.509434 5.767361 5.456929 44 H 4.157034 2.315205 6.148260 3.360971 2.073204 45 H 3.491421 3.841728 6.773303 2.726983 2.042216 46 H 4.211111 4.652776 5.474001 2.623821 5.181773 47 H 3.465803 4.391635 6.574591 3.942371 5.961596 48 H 4.611161 3.471376 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434648 6.429272 0.000000 9 N 9.178085 11.261148 7.633484 0.000000 10 C 1.321678 1.358174 5.728693 9.946113 0.000000 11 C 2.204004 1.321411 5.667075 11.340666 2.086282 12 C 2.432035 3.602659 3.376795 10.053732 3.471245 13 C 3.301940 4.417500 2.973570 10.018737 4.295437 14 C 4.608444 5.901381 2.478528 10.053492 5.729353 15 C 5.741657 6.939646 3.172838 10.364796 6.787842 16 C 4.703139 6.428530 1.304543 8.894710 5.976554 17 C 6.014580 8.032200 2.306601 7.760990 7.330968 18 C 5.229327 7.360724 1.378566 6.863256 6.534603 19 C 8.242609 10.384625 6.487647 1.162970 9.095871 20 C 5.618644 7.859331 2.462813 5.393771 6.839198 21 C 6.527129 8.782893 3.732503 4.832395 7.702821 22 C 7.254020 9.505566 4.877744 3.510052 8.320537 23 C 7.185688 9.394219 5.090326 2.592351 8.158656 24 C 6.367252 8.532817 4.251914 3.511815 7.342848 25 C 5.532777 7.727638 2.870870 4.834555 6.643149 26 C 4.040230 4.387076 4.430798 11.355585 4.673328 27 C 4.418610 4.497350 5.187959 11.523990 4.802087 28 C 5.508330 5.082053 6.537528 12.838381 5.656927 29 C 6.200751 5.544853 7.212197 13.928792 6.332933 30 C 5.938002 5.451336 6.692971 13.799929 6.235321 31 C 4.926529 4.892789 5.367634 12.579617 5.455470 32 H 2.100652 2.150704 6.345830 9.643933 1.081798 33 H 3.232811 2.148434 6.164833 12.287100 3.146260 34 H 3.236933 5.018445 1.923269 8.170297 4.374820 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883008 8.920787 3.350368 7.716596 8.183114 37 H 6.890716 9.102527 4.073081 5.635881 8.091135 38 H 8.082439 10.314781 5.836248 3.491381 9.116770 39 H 6.632099 8.682423 4.891999 3.495051 7.487191 40 H 5.126853 7.214392 2.524149 5.648955 6.214522 41 H 4.205641 4.556726 4.930910 10.716224 4.600330 42 H 7.149782 6.273210 8.285407 14.930586 7.160745 43 H 6.734091 6.123886 7.453805 14.712531 7.004731 44 H 3.259346 3.960025 4.091319 10.986356 4.117526 45 H 2.515486 4.185657 2.765595 9.230705 3.745523 46 H 5.641786 6.968399 2.991345 9.638841 6.671274 47 H 6.638333 7.928665 3.469658 10.542122 7.746927 48 H 6.090853 6.953588 4.180228 11.327960 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386282 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211725 4.789069 4.819100 3.915589 4.673556 18 C 6.672459 4.387707 4.272789 3.671321 4.347498 19 C 10.377973 8.975829 8.934456 8.921990 9.263420 20 C 7.387288 5.369415 5.286384 4.934340 5.478749 21 C 8.374898 6.411905 6.531476 6.147081 6.769747 22 C 9.255037 7.492900 7.598800 7.345471 7.885330 23 C 9.259107 7.685870 7.634348 7.544826 7.934189 24 C 8.374586 6.841803 6.603042 6.599904 6.872073 25 C 7.397438 5.642482 5.347173 5.237727 5.561895 26 C 3.316195 2.517892 1.524981 2.537841 2.998738 27 C 3.735556 3.585940 2.534092 3.623080 3.665549 28 C 4.403931 4.727780 3.809470 4.770807 4.657942 29 C 4.715025 5.087901 4.353908 5.125970 5.096591 30 C 4.383792 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589947 4.875656 5.919123 34 H 4.381079 2.658090 1.923804 2.480357 3.077308 35 H 4.916035 2.739053 2.169165 1.093557 2.154789 36 H 8.130261 5.747211 5.878398 4.951789 5.672670 37 H 8.615788 6.563377 6.822478 6.313264 7.047944 38 H 10.091283 8.353779 8.560460 8.276657 8.864349 39 H 8.625365 7.299631 6.944812 7.075908 7.213845 40 H 6.849613 5.155457 4.630765 4.613396 4.789710 41 H 4.018560 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176810 6.060450 43 H 5.032425 5.080069 4.700885 5.099366 5.350146 44 H 2.725446 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730016 4.176173 46 H 6.076298 4.224452 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503056 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909044 11.868540 8.753722 29 C 6.579228 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498362 7.771878 32 H 6.759462 7.926032 7.041828 8.887161 7.135279 33 H 5.733876 7.630303 7.224157 11.294904 8.086360 34 H 2.436318 4.187176 3.172123 7.107403 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940127 37 H 4.829346 2.742437 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883229 4.633996 2.675818 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782625 8.670870 13.633833 9.877283 44 H 3.386224 5.145632 5.014330 9.892372 6.135870 45 H 2.552526 3.923289 3.538366 8.138936 4.486233 46 H 2.767248 4.799248 4.189987 8.574629 5.085815 47 H 2.690991 4.482873 4.394823 9.432150 5.580343 48 H 3.436270 5.707381 5.404079 10.242600 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040302 9.082604 9.038867 7.930653 6.719309 27 C 8.705474 9.614349 9.370981 8.149446 7.063846 28 C 10.088793 10.997932 10.730239 9.486764 8.425422 29 C 10.851026 11.859850 11.718469 10.529483 9.386765 30 C 10.333768 11.442491 11.463918 10.369437 9.137856 31 C 8.979636 10.112100 10.194821 9.152678 7.889549 32 H 7.905824 8.355936 8.091664 7.332397 6.823922 33 H 9.102265 10.066498 10.126399 9.223655 8.166955 34 H 5.112897 6.007122 5.854244 4.737401 3.545481 35 H 6.804309 8.074512 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275412 5.287552 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257020 9.051280 8.676759 7.403517 6.419210 42 H 11.928315 12.926140 12.755881 11.546290 10.425410 43 H 11.064431 12.225360 12.329759 11.281030 10.016770 44 H 7.100250 8.259307 8.573402 7.796343 6.559607 45 H 5.426221 6.528719 6.830075 6.111414 4.920033 46 H 6.442875 7.429720 7.308384 6.150477 4.920326 47 H 6.778479 7.934057 8.088426 7.122536 5.810880 48 H 7.832886 8.935623 8.935811 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645136 5.637827 6.466856 7.232459 7.238924 33 H 3.156609 3.668832 4.082600 4.086020 3.621150 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342489 9.148859 10.519230 11.167792 10.526109 38 H 10.060727 10.638008 12.023846 12.856396 12.392947 39 H 8.154349 8.188474 9.471587 10.606713 10.588454 40 H 5.900453 6.128587 7.467383 8.477610 8.320630 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985121 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008386 4.727611 5.639641 5.960342 5.406270 48 H 2.666760 3.192206 3.928295 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495174 0.000000 33 H 3.120138 4.161997 0.000000 34 H 4.435994 5.005961 4.958725 0.000000 35 H 2.832798 7.123843 4.789519 3.483054 0.000000 36 H 7.857477 8.727986 8.554358 5.229404 5.206396 37 H 9.148630 8.359685 9.279046 5.640867 6.817421 38 H 11.046513 9.108842 10.906929 7.030407 8.943291 39 H 9.448890 7.389523 9.498232 5.025212 8.085037 40 H 7.131746 6.464367 7.579249 2.761423 5.629918 41 H 3.369445 5.293504 4.221852 3.170550 4.522596 42 H 3.390731 8.017084 4.853218 6.933335 6.064456 43 H 2.136241 8.028734 4.130996 6.557885 4.576313 44 H 2.806421 5.154478 2.687441 3.641700 2.564516 45 H 4.106435 4.594264 3.791863 2.555332 3.019863 46 H 4.248284 7.414986 6.252114 2.655727 3.062789 47 H 4.428776 8.594207 6.840471 3.887189 2.514401 48 H 3.065554 7.890625 5.742572 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313402 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301538 4.959275 4.305051 0.000000 40 H 4.762317 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811214 10.096631 7.340869 5.439257 42 H 11.095207 12.250939 13.928007 11.582111 9.495990 43 H 9.728923 11.173597 13.144610 11.552255 9.241152 44 H 6.036961 7.111143 9.066926 8.311479 6.116849 45 H 4.829004 5.526280 7.347032 6.683726 4.608228 46 H 5.810308 6.879186 8.455282 6.376672 4.040568 47 H 5.373035 6.965488 8.863755 7.540659 5.153446 48 H 6.703478 8.112980 9.925165 8.087685 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985221 4.530356 0.000000 45 H 4.567437 7.199675 6.085393 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767562 4.406540 47 H 4.897050 6.874101 5.985670 4.912791 4.822186 48 H 3.556631 5.132393 4.544117 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586236856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000021 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1717 1451. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000061 -0.000000058 -0.000000167 2 9 0.000000205 0.000000558 0.000000315 3 9 0.000000222 0.000000900 0.000000219 4 8 0.000000061 0.000000144 -0.000000154 5 7 0.000000180 0.000000128 0.000000312 6 7 0.000000092 -0.000000139 0.000000753 7 7 -0.000000099 0.000000151 0.000000789 8 7 -0.000000078 -0.000000118 -0.000000202 9 7 -0.000000413 -0.000001281 -0.000000633 10 6 0.000000228 -0.000000344 0.000000542 11 6 0.000000246 0.000000216 0.000000710 12 6 0.000000133 0.000000031 0.000000283 13 6 0.000000122 0.000000290 0.000000143 14 6 0.000000062 0.000000165 -0.000000102 15 6 -0.000000007 0.000000429 -0.000000287 16 6 -0.000000112 -0.000000022 -0.000000220 17 6 -0.000000105 -0.000000356 -0.000000415 18 6 -0.000000138 -0.000000400 -0.000000141 19 6 -0.000000355 -0.000001173 -0.000000585 20 6 -0.000000198 -0.000000532 -0.000000427 21 6 -0.000000249 -0.000000774 -0.000000466 22 6 -0.000000275 -0.000000979 -0.000000480 23 6 -0.000000356 -0.000000906 -0.000000506 24 6 -0.000000330 -0.000000681 -0.000000558 25 6 -0.000000202 -0.000000556 -0.000000363 26 6 0.000000179 0.000000508 0.000000197 27 6 0.000000204 0.000000554 0.000000152 28 6 0.000000203 0.000000807 0.000000228 29 6 0.000000312 0.000000970 0.000000347 30 6 0.000000265 0.000000868 0.000000392 31 6 0.000000106 0.000000680 0.000000236 32 1 0.000000147 -0.000000264 0.000000747 33 1 0.000000288 0.000000292 0.000000810 34 1 -0.000000048 -0.000000055 0.000000077 35 1 0.000000073 0.000000376 -0.000000017 36 1 -0.000000184 -0.000000518 -0.000000345 37 1 -0.000000261 -0.000000811 -0.000000341 38 1 -0.000000347 -0.000001155 -0.000000470 39 1 -0.000000266 -0.000000688 -0.000000518 40 1 -0.000000164 -0.000000358 -0.000000412 41 1 0.000000101 0.000000479 0.000000098 42 1 0.000000333 0.000001127 0.000000417 43 1 0.000000305 0.000000976 0.000000456 44 1 0.000000125 0.000000161 0.000000388 45 1 0.000000009 -0.000000065 0.000000303 46 1 -0.000000005 0.000000370 -0.000000387 47 1 -0.000000012 0.000000429 -0.000000452 48 1 0.000000068 0.000000620 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000446 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 0.000000038 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= -2.50D-11 DEPred=-9.26D-12 R= 2.70D+00 Trust test= 2.70D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00227 0.00253 0.00296 0.00383 0.00441 Eigenvalues --- 0.00811 0.00950 0.01338 0.01472 0.01633 Eigenvalues --- 0.01794 0.01902 0.02038 0.02067 0.02073 Eigenvalues --- 0.02129 0.02143 0.02153 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02263 0.02278 0.02295 0.02404 Eigenvalues --- 0.02463 0.02489 0.03100 0.04530 0.04705 Eigenvalues --- 0.04832 0.05171 0.05486 0.05558 0.05586 Eigenvalues --- 0.05720 0.06039 0.06207 0.06621 0.07257 Eigenvalues --- 0.07426 0.08430 0.08761 0.09799 0.12556 Eigenvalues --- 0.15115 0.15399 0.15827 0.15936 0.15946 Eigenvalues --- 0.15993 0.16001 0.16005 0.16015 0.16018 Eigenvalues --- 0.16037 0.16132 0.16171 0.16936 0.18743 Eigenvalues --- 0.19264 0.19388 0.20814 0.21593 0.22042 Eigenvalues --- 0.22251 0.22540 0.22989 0.23376 0.23700 Eigenvalues --- 0.24052 0.24487 0.24631 0.24827 0.24992 Eigenvalues --- 0.25062 0.25185 0.25809 0.25945 0.26966 Eigenvalues --- 0.27286 0.28762 0.29378 0.29904 0.31112 Eigenvalues --- 0.32573 0.33619 0.34370 0.34448 0.34527 Eigenvalues --- 0.34627 0.34701 0.34809 0.34830 0.35343 Eigenvalues --- 0.35414 0.35452 0.35461 0.35494 0.35517 Eigenvalues --- 0.35720 0.35974 0.36038 0.36550 0.36769 Eigenvalues --- 0.39203 0.40587 0.41013 0.41889 0.42325 Eigenvalues --- 0.43136 0.44113 0.45262 0.45487 0.46488 Eigenvalues --- 0.46721 0.46854 0.47054 0.47497 0.47677 Eigenvalues --- 0.47968 0.48287 0.49244 0.51084 0.52304 Eigenvalues --- 0.52849 0.54113 0.54318 0.56392 0.59289 Eigenvalues --- 0.63526 0.67378 1.26114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.29516154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26843897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 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-0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000020 0.000004 NO Predicted change in Energy=-9.077259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977251 6.694371 2 9 0 -2.005373 10.811606 2.790466 3 9 0 2.380433 9.362868 -0.051218 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111531 10.935101 5.962639 7 7 0 2.702780 12.624643 4.577916 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763370 4.203116 11.978397 10 6 0 3.037979 11.809911 5.611594 11 6 0 1.483547 12.211766 4.279369 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363104 7.114364 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278567 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109181 6.369127 10.064295 22 6 0 0.820814 5.793659 10.914438 23 6 0 2.016783 5.278592 10.393129 24 6 0 2.266413 5.349673 9.015733 25 6 0 1.326837 5.924517 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865141 6.126131 33 1 0 0.841860 12.607241 3.504397 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732899 7.070634 8.958192 37 1 0 -1.018899 6.784577 10.485370 38 1 0 0.632235 5.747695 11.981608 39 1 0 3.191802 4.952175 8.612747 40 1 0 1.515699 5.973305 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446206 10.817715 -0.989486 43 1 0 -1.583706 11.472971 0.358734 44 1 0 -0.939516 11.090520 4.826721 45 1 0 -0.259667 10.114530 6.140913 46 1 0 -0.479547 6.497707 3.633357 47 1 0 -2.255033 6.509365 3.635957 48 1 0 -1.366242 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441765 3.897756 5.612008 2.845487 0.000000 6 N 5.920275 5.198733 6.221792 3.090978 1.350321 7 N 7.628556 5.352457 5.672034 4.495792 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376027 9 N 9.350309 12.703094 13.162340 9.025008 10.171316 10 C 7.203511 5.864365 6.203856 4.066309 2.082285 11 C 6.599078 4.043494 5.260667 3.805924 1.346386 12 C 4.088017 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984417 5.918961 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190296 11.585779 12.261008 7.989886 9.170519 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731538 10.839017 6.081961 7.041940 22 C 6.074956 9.958215 11.636893 6.969665 7.953072 23 C 6.765799 10.227046 11.220426 6.775630 8.001842 24 C 6.297188 9.318520 9.916065 5.618731 7.142007 25 C 4.981780 7.998144 8.977052 4.480375 6.117910 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985891 6.939510 6.856034 4.792245 3.124365 33 H 6.789740 3.441038 5.053273 4.292476 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290316 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048348 6.842608 37 H 4.424842 8.740803 11.367618 6.583218 7.290729 38 H 6.772132 10.820224 12.685211 7.990764 8.800886 39 H 7.122528 9.759227 9.755861 5.806815 7.471059 40 H 4.925247 7.378642 7.967744 3.632135 5.621635 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366597 2.555098 4.509434 5.767361 5.456923 44 H 4.157022 2.315205 6.148262 3.360971 2.073203 45 H 3.491419 3.841731 6.773302 2.726983 2.042217 46 H 4.211115 4.652776 5.474004 2.623818 5.181775 47 H 3.465808 4.391634 6.574593 3.942369 5.961596 48 H 4.611165 3.471378 4.882539 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178101 11.261175 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946139 0.000000 11 C 2.204004 1.321411 5.667082 11.340683 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301935 4.417505 2.973570 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014588 8.032200 2.306602 7.760988 7.330976 18 C 5.229337 7.360732 1.378566 6.863255 6.534615 19 C 8.242625 10.384650 6.487646 1.162970 9.095896 20 C 5.618656 7.859343 2.462813 5.393771 6.839214 21 C 6.527118 8.782878 3.732500 4.832395 7.702811 22 C 7.254012 9.505559 4.877741 3.510052 8.320533 23 C 7.185703 9.394241 5.090325 2.592351 8.158679 24 C 6.367290 8.532867 4.251916 3.511815 7.342898 25 C 5.532817 7.727686 2.870873 4.834555 6.643198 26 C 4.040218 4.387077 4.430798 11.355586 4.673319 27 C 4.418592 4.497356 5.187960 11.523992 4.802075 28 C 5.508311 5.082055 6.537528 12.838384 5.656911 29 C 6.200733 5.544848 7.212198 13.928794 6.332915 30 C 5.937989 5.451326 6.692971 13.799930 6.235305 31 C 4.926518 4.892782 5.367633 12.579617 5.455458 32 H 2.100652 2.150704 6.345844 9.643967 1.081798 33 H 3.232811 2.148434 6.164838 12.287115 3.146260 34 H 3.236935 5.018462 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883018 8.920786 3.350368 7.716593 8.183122 37 H 6.890685 9.102487 4.073075 5.635882 8.091102 38 H 8.082418 10.314757 5.836245 3.491381 9.116750 39 H 6.632154 8.682497 4.892003 3.495051 7.487264 40 H 5.126916 7.214467 2.524155 5.648955 6.214596 41 H 4.205623 4.556738 4.930911 10.716227 4.600321 42 H 7.149764 6.273204 8.285407 14.930589 7.160726 43 H 6.734079 6.123872 7.453804 14.712531 7.004715 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185657 2.765594 9.230701 3.745526 46 H 5.641782 6.968410 2.991344 9.638838 6.671276 47 H 6.638333 7.928670 3.469657 10.542119 7.746928 48 H 6.090847 6.953592 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481358 17 C 7.211720 4.789063 4.819098 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377989 8.975827 8.934456 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374878 6.411883 6.531464 6.147077 6.769750 22 C 9.255023 7.492882 7.598790 7.345468 7.885332 23 C 9.259121 7.685868 7.634347 7.544825 7.934187 24 C 8.374625 6.841818 6.603051 6.599906 6.872067 25 C 7.397476 5.642498 5.347184 5.237729 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125970 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688589 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589959 4.875659 5.919134 34 H 4.381095 2.658091 1.923804 2.480358 3.077306 35 H 4.916031 2.739054 2.169165 1.093557 2.154789 36 H 8.130254 5.747205 5.878396 4.951789 5.672673 37 H 8.615745 6.563340 6.822457 6.313257 7.047949 38 H 10.091255 8.353752 8.560444 8.276652 8.864353 39 H 8.625425 7.299657 6.944829 7.075912 7.213836 40 H 6.849677 5.155491 4.630788 4.613402 4.789698 41 H 4.018579 3.824974 2.724823 3.863039 3.818562 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032418 5.080070 4.700885 5.099365 5.350147 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076310 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874460 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616176 11.498362 7.771877 32 H 6.759471 7.926046 7.041844 8.887194 7.135301 33 H 5.733875 7.630291 7.224155 11.294917 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519899 8.782621 8.670868 13.633833 9.877281 44 H 3.386217 5.145620 5.014320 9.892368 6.135862 45 H 2.552527 3.923283 3.538361 8.138932 4.486228 46 H 2.767248 4.799251 4.189988 8.574625 5.085814 47 H 2.690992 4.482877 4.394824 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930663 6.719320 27 C 8.705464 9.614342 9.370983 8.149457 7.063859 28 C 10.088785 10.997925 10.730240 9.486775 8.425434 29 C 10.851016 11.859842 11.718470 10.529494 9.386775 30 C 10.333757 11.442482 11.463918 10.369447 9.137866 31 C 8.979624 10.112090 10.194820 9.152687 7.889558 32 H 7.905820 8.355937 8.091694 7.332455 6.823977 33 H 9.102242 10.066481 10.126409 9.223690 8.166989 34 H 5.112888 6.007114 5.854244 4.737411 3.545494 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287545 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676761 7.403530 6.419223 42 H 11.928305 12.926132 12.755882 11.546300 10.425421 43 H 11.064419 12.225350 12.329758 11.281038 10.016779 44 H 7.100225 8.259286 8.573396 7.796354 6.559619 45 H 5.426197 6.528699 6.830071 6.111426 4.920048 46 H 6.442878 7.429723 7.308381 6.150469 4.920317 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466833 7.232436 7.238905 33 H 3.156628 3.668863 4.082632 4.086042 3.621159 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302353 8.315329 9.603056 10.032398 9.217267 37 H 8.342469 9.148841 10.519212 11.167773 10.526088 38 H 10.060712 10.637995 12.023834 12.856382 12.392932 39 H 8.154367 8.188494 9.471607 10.606732 10.588471 40 H 5.900476 6.128611 7.467405 8.477630 8.320649 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324003 3.654302 4.734722 5.439767 5.222878 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005969 4.958743 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.728000 8.554343 5.229405 5.206397 37 H 9.148609 8.359657 9.278999 5.640850 6.817412 38 H 11.046498 9.108828 10.906897 7.030396 8.943286 39 H 9.448907 7.389605 9.498289 5.025229 8.085042 40 H 7.131765 6.464447 7.579308 2.761452 5.629924 41 H 3.369445 5.293488 4.221886 3.170551 4.522595 42 H 3.390731 8.017058 4.853240 6.933336 6.064454 43 H 2.136240 8.028715 4.130997 6.557886 4.576310 44 H 2.806423 5.154479 2.687430 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019868 46 H 4.248285 7.414985 6.252131 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890619 5.742586 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811197 10.096619 7.340890 5.439283 42 H 11.095207 12.250921 13.927993 11.582130 9.496010 43 H 9.728920 11.173576 13.144595 11.552271 9.241170 44 H 6.036949 7.111101 9.066895 8.311502 6.116877 45 H 4.828999 5.526240 7.347003 6.683749 4.608261 46 H 5.810310 6.879192 8.455287 6.376661 4.040552 47 H 5.373041 6.965503 8.863767 7.540642 5.153424 48 H 6.703481 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057686 4.767559 4.406539 47 H 4.897051 6.874102 5.985670 4.912787 4.822188 48 H 3.556631 5.132394 4.544118 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583822801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000019 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3254 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1333 709. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000025 -0.000000112 -0.000000146 2 9 0.000000196 0.000000580 0.000000313 3 9 0.000000248 0.000000883 0.000000215 4 8 0.000000077 0.000000144 -0.000000042 5 7 0.000000029 -0.000000014 0.000000643 6 7 0.000000079 -0.000000140 0.000000450 7 7 0.000000392 0.000000033 0.000000873 8 7 -0.000000057 -0.000000127 -0.000000317 9 7 -0.000000427 -0.000001290 -0.000000648 10 6 0.000000067 -0.000000054 0.000000628 11 6 0.000000211 0.000000093 0.000000670 12 6 0.000000139 0.000000090 0.000000287 13 6 0.000000040 0.000000257 0.000000084 14 6 0.000000022 0.000000199 -0.000000109 15 6 0.000000001 0.000000455 -0.000000298 16 6 -0.000000048 0.000000014 -0.000000159 17 6 -0.000000194 -0.000000321 -0.000000345 18 6 -0.000000172 -0.000000372 -0.000000249 19 6 -0.000000365 -0.000001123 -0.000000585 20 6 -0.000000193 -0.000000553 -0.000000408 21 6 -0.000000269 -0.000000812 -0.000000379 22 6 -0.000000323 -0.000000985 -0.000000466 23 6 -0.000000286 -0.000000965 -0.000000483 24 6 -0.000000233 -0.000000716 -0.000000460 25 6 -0.000000225 -0.000000475 -0.000000447 26 6 0.000000156 0.000000475 0.000000180 27 6 0.000000156 0.000000583 0.000000174 28 6 0.000000181 0.000000840 0.000000233 29 6 0.000000308 0.000000935 0.000000359 30 6 0.000000258 0.000000872 0.000000395 31 6 0.000000187 0.000000649 0.000000268 32 1 0.000000078 -0.000000273 0.000000705 33 1 0.000000199 0.000000360 0.000000704 34 1 -0.000000043 -0.000000011 -0.000000008 35 1 0.000000086 0.000000350 0.000000000 36 1 -0.000000200 -0.000000479 -0.000000386 37 1 -0.000000247 -0.000000856 -0.000000353 38 1 -0.000000357 -0.000001169 -0.000000485 39 1 -0.000000257 -0.000000667 -0.000000534 40 1 -0.000000151 -0.000000345 -0.000000404 41 1 0.000000114 0.000000466 0.000000096 42 1 0.000000327 0.000001137 0.000000411 43 1 0.000000309 0.000000983 0.000000442 44 1 0.000000120 0.000000172 0.000000434 45 1 0.000000053 -0.000000099 0.000000245 46 1 -0.000000011 0.000000356 -0.000000387 47 1 -0.000000014 0.000000424 -0.000000458 48 1 0.000000062 0.000000609 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000444 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 0.000000024 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= 8.50D-11 DEPred=-9.08D-12 R=-9.37D+00 Trust test=-9.37D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00215 0.00245 0.00307 0.00383 0.00474 Eigenvalues --- 0.00811 0.00948 0.01341 0.01476 0.01633 Eigenvalues --- 0.01794 0.01902 0.02038 0.02067 0.02075 Eigenvalues --- 0.02129 0.02143 0.02154 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02263 0.02279 0.02295 0.02405 Eigenvalues --- 0.02462 0.02489 0.03099 0.04533 0.04708 Eigenvalues --- 0.04849 0.05171 0.05490 0.05559 0.05581 Eigenvalues --- 0.05677 0.06022 0.06222 0.06613 0.07165 Eigenvalues --- 0.07417 0.08434 0.08776 0.09798 0.12578 Eigenvalues --- 0.15122 0.15416 0.15821 0.15938 0.15956 Eigenvalues --- 0.15993 0.16001 0.16005 0.16015 0.16018 Eigenvalues --- 0.16038 0.16130 0.16180 0.16963 0.18732 Eigenvalues --- 0.19284 0.19486 0.20829 0.21596 0.22042 Eigenvalues --- 0.22225 0.22526 0.22991 0.23385 0.23704 Eigenvalues --- 0.24055 0.24487 0.24660 0.24828 0.25000 Eigenvalues --- 0.25063 0.25185 0.25814 0.25959 0.26982 Eigenvalues --- 0.27296 0.28803 0.29378 0.29907 0.31117 Eigenvalues --- 0.32575 0.33654 0.34392 0.34448 0.34529 Eigenvalues --- 0.34648 0.34701 0.34810 0.34847 0.35343 Eigenvalues --- 0.35414 0.35451 0.35461 0.35495 0.35518 Eigenvalues --- 0.35719 0.35975 0.36048 0.36592 0.36771 Eigenvalues --- 0.39201 0.40601 0.41016 0.41883 0.42332 Eigenvalues --- 0.43148 0.44109 0.45275 0.45490 0.46498 Eigenvalues --- 0.46712 0.46852 0.47045 0.47513 0.47706 Eigenvalues --- 0.47977 0.48313 0.49304 0.51090 0.52374 Eigenvalues --- 0.52811 0.54118 0.54305 0.56371 0.59293 Eigenvalues --- 0.63581 0.67486 1.26116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.13701895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14866507D-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 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.14068 D30 0.91560 -0.00000 0.00000 -0.00001 -0.00001 0.91560 D31 3.03151 -0.00000 0.00000 -0.00001 -0.00001 3.03150 D32 -1.13778 -0.00000 0.00000 -0.00001 -0.00001 -1.13779 D33 3.04617 -0.00000 0.00000 -0.00000 -0.00000 3.04616 D34 -1.12112 -0.00000 0.00000 -0.00000 -0.00000 -1.12112 D35 0.99278 -0.00000 0.00000 -0.00000 -0.00000 0.99277 D36 -1.14974 0.00000 0.00000 -0.00000 -0.00000 -1.14974 D37 0.96617 -0.00000 0.00000 -0.00000 -0.00000 0.96616 D38 3.08006 0.00000 0.00000 -0.00000 -0.00000 3.08006 D39 -1.05278 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D40 1.07699 -0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D42 3.11901 -0.00000 0.00000 -0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00000 -0.00000 -1.03440 D44 1.02945 0.00000 0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 -0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 -0.00000 -0.00000 -1.07753 D48 -0.01373 -0.00000 0.00000 0.00000 0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D50 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 0.00000 0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 0.00000 0.00000 -2.11172 D53 1.04455 0.00000 0.00000 0.00000 0.00000 1.04455 D54 1.00634 -0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 -0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 -0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96193 0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 -0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 -0.00000 -0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 0.00000 0.00000 0.00000 0.00000 2.36089 D64 -0.80861 0.00000 0.00000 0.00000 0.00000 -0.80861 D65 -1.77172 0.00000 0.00000 0.00000 0.00000 -1.77172 D66 1.34196 0.00000 0.00000 0.00000 0.00000 1.34197 D67 0.30059 0.00000 0.00000 0.00000 0.00000 0.30059 D68 -2.86891 0.00000 0.00000 0.00000 0.00000 -2.86890 D69 -0.01284 -0.00000 0.00000 0.00000 0.00000 -0.01284 D70 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D71 3.10298 0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86891 0.00000 0.00000 0.00002 0.00002 2.86893 D74 -0.27441 0.00000 0.00000 0.00002 0.00002 -0.27439 D75 -0.28916 0.00000 0.00000 0.00002 0.00002 -0.28914 D76 2.85071 0.00000 0.00000 0.00002 0.00002 2.85073 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12914 D78 -0.03177 0.00000 0.00000 0.00000 0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11152 0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D82 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D83 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11619 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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=-5.729834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977251 6.694373 2 9 0 -2.005375 10.811610 2.790466 3 9 0 2.380426 9.362860 -0.051221 4 8 0 1.084752 8.431531 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111525 10.935100 5.962652 7 7 0 2.702800 12.624620 4.577915 8 7 0 -0.487057 7.380680 6.491408 9 7 0 3.763377 4.203127 11.978396 10 6 0 3.037983 11.809899 5.611606 11 6 0 1.483566 12.211750 4.279361 12 6 0 -0.111176 10.438714 5.109423 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350910 8.340590 4.375886 15 6 0 -1.363112 7.114368 3.453562 16 6 0 -1.472200 7.893356 5.806946 17 6 0 -2.182726 7.278566 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980401 4.686042 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109193 6.369103 10.064292 22 6 0 0.820805 5.793637 10.914435 23 6 0 2.016787 5.278598 10.393129 24 6 0 2.266428 5.349705 9.015736 25 6 0 1.326850 5.924546 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182085 9.293444 1.967005 28 6 0 1.293241 9.720934 0.652485 29 6 0 0.324968 10.502237 0.040649 30 6 0 -0.793885 10.863897 0.784489 31 6 0 -0.902679 10.436145 2.097902 32 1 0 3.987972 11.865128 6.126151 33 1 0 0.841890 12.607220 3.504379 34 1 0 0.914041 7.995904 5.326338 35 1 0 -2.211647 8.972417 4.139678 36 1 0 -2.732901 7.070633 8.958192 37 1 0 -1.018921 6.784529 10.485366 38 1 0 0.632216 5.747653 11.981602 39 1 0 3.191827 4.952229 8.612752 40 1 0 1.515721 5.973353 7.107561 41 1 0 1.958472 8.684675 2.413067 42 1 0 0.446201 10.817711 -0.989489 43 1 0 -1.583708 11.472972 0.358733 44 1 0 -0.939513 11.090527 4.826717 45 1 0 -0.259671 10.114534 6.140911 46 1 0 -0.479555 6.497710 3.633356 47 1 0 -2.255041 6.509371 3.635960 48 1 0 -1.366251 7.421433 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441768 3.897761 5.612011 2.845482 0.000000 6 N 5.920270 5.198738 6.221810 3.090982 1.350321 7 N 7.628561 5.352466 5.672029 4.495778 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350310 12.703094 13.162336 9.025006 10.171305 10 C 7.203509 5.864373 6.203869 4.066305 2.082285 11 C 6.599086 4.043502 5.260654 3.805908 1.346386 12 C 4.088022 3.017384 5.830763 2.422730 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847640 15 C 3.716402 3.810747 5.599402 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262555 17 C 1.715142 6.339956 9.530210 4.984417 5.918962 18 C 2.543650 6.355801 8.782929 4.081287 5.337499 19 C 8.190297 11.585780 12.261004 7.989885 9.170510 20 C 3.983503 7.641128 9.482815 4.759614 6.048884 21 C 4.700519 8.731548 10.839022 6.081969 7.041954 22 C 6.074956 9.958224 11.636898 6.969672 7.953082 23 C 6.765800 10.227047 11.220423 6.775629 8.001834 24 C 6.297190 9.318514 9.916054 5.618721 7.141980 25 C 4.981782 7.998137 8.977041 4.480363 6.117883 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688282 29 C 7.840136 3.617692 2.351920 4.946946 5.164066 30 C 6.926089 2.344010 3.609401 4.797782 4.726218 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985885 6.939518 6.856054 4.792243 3.124365 33 H 6.789753 3.441047 5.053243 4.292456 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225527 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250175 10.609898 6.048349 6.842609 37 H 4.424841 8.740822 11.367631 6.583233 7.290759 38 H 6.772131 10.820237 12.685220 7.990774 8.800905 39 H 7.122530 9.759214 9.755843 5.806798 7.471019 40 H 4.925249 7.378628 7.967725 3.632111 5.621590 41 H 6.562391 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133624 43 H 7.366600 2.555099 4.509434 5.767361 5.456928 44 H 4.157032 2.315205 6.148261 3.360971 2.073204 45 H 3.491421 3.841729 6.773303 2.726983 2.042216 46 H 4.211112 4.652775 5.474001 2.623820 5.181773 47 H 3.465803 4.391635 6.574592 3.942371 5.961596 48 H 4.611162 3.471376 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429273 0.000000 9 N 9.178085 11.261150 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946114 0.000000 11 C 2.204004 1.321411 5.667075 11.340666 2.086282 12 C 2.432036 3.602659 3.376794 10.053730 3.471245 13 C 3.301939 4.417501 2.973570 10.018737 4.295436 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939647 3.172838 10.364796 6.787842 16 C 4.703140 6.428530 1.304543 8.894709 5.976555 17 C 6.014581 8.032200 2.306601 7.760989 7.330969 18 C 5.229328 7.360725 1.378566 6.863256 6.534605 19 C 8.242609 10.384627 6.487647 1.162970 9.095872 20 C 5.618645 7.859332 2.462813 5.393771 6.839199 21 C 6.527126 8.782889 3.732503 4.832395 7.702817 22 C 7.254017 9.505563 4.877743 3.510052 8.320534 23 C 7.185688 9.394220 5.090325 2.592351 8.158658 24 C 6.367256 8.532823 4.251914 3.511815 7.342854 25 C 5.532783 7.727644 2.870871 4.834555 6.643156 26 C 4.040228 4.387076 4.430798 11.355584 4.673327 27 C 4.418607 4.497351 5.187959 11.523990 4.802085 28 C 5.508327 5.082053 6.537528 12.838381 5.656923 29 C 6.200748 5.544852 7.212197 13.928792 6.332929 30 C 5.938000 5.451334 6.692971 13.799929 6.235318 31 C 4.926527 4.892788 5.367634 12.579616 5.455468 32 H 2.100652 2.150704 6.345832 9.643935 1.081798 33 H 3.232811 2.148434 6.164833 12.287100 3.146260 34 H 3.236933 5.018447 1.923269 8.170296 4.374822 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883010 8.920787 3.350368 7.716596 8.183115 37 H 6.890709 9.102519 4.073080 5.635881 8.091128 38 H 8.082433 10.314775 5.836247 3.491381 9.116764 39 H 6.632106 8.682433 4.892000 3.495051 7.487201 40 H 5.126863 7.214403 2.524150 5.648955 6.214533 41 H 4.205638 4.556727 4.930910 10.716224 4.600328 42 H 7.149779 6.273209 8.285407 14.930586 7.160742 43 H 6.734089 6.123883 7.453805 14.712530 7.004729 44 H 3.259346 3.960024 4.091318 10.986354 4.117526 45 H 2.515487 4.185657 2.765594 9.230703 3.745524 46 H 5.641785 6.968400 2.991346 9.638842 6.671274 47 H 6.638333 7.928666 3.469658 10.542123 7.746927 48 H 6.090852 6.953589 4.180228 11.327960 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211724 4.789068 4.819100 3.915589 4.673556 18 C 6.672459 4.387706 4.272789 3.671321 4.347498 19 C 10.377974 8.975827 8.934455 8.921990 9.263420 20 C 7.387288 5.369413 5.286383 4.934340 5.478749 21 C 8.374893 6.411900 6.531473 6.147080 6.769748 22 C 9.255033 7.492896 7.598797 7.345471 7.885331 23 C 9.259108 7.685868 7.634347 7.544826 7.934189 24 C 8.374591 6.841805 6.603043 6.599905 6.872073 25 C 7.397443 5.642484 5.347174 5.237727 5.561894 26 C 3.316196 2.517892 1.524981 2.537841 2.998738 27 C 3.735558 3.585940 2.534092 3.623080 3.665549 28 C 4.403933 4.727779 3.809470 4.770807 4.657942 29 C 4.715026 5.087901 4.353908 5.125970 5.096592 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632455 7.638492 33 H 1.081084 2.861280 3.589949 4.875656 5.919125 34 H 4.381082 2.658090 1.923804 2.480357 3.077308 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130260 5.747210 5.878398 4.951789 5.672670 37 H 8.615780 6.563370 6.822474 6.313263 7.047945 38 H 10.091276 8.353773 8.560456 8.276656 8.864351 39 H 8.625374 7.299634 6.944814 7.075909 7.213844 40 H 6.849623 5.155462 4.630769 4.613397 4.789708 41 H 4.018563 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176810 6.060450 43 H 5.032424 5.080069 4.700885 5.099366 5.350146 44 H 2.725445 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076300 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909044 11.868540 8.753722 29 C 6.579229 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739381 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771878 32 H 6.759463 7.926035 7.041830 8.887164 7.135282 33 H 5.733876 7.630301 7.224157 11.294904 8.086359 34 H 2.436318 4.187176 3.172122 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829345 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034055 2.686795 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519901 8.782624 8.670870 13.633833 9.877283 44 H 3.386223 5.145630 5.014328 9.892370 6.135868 45 H 2.552526 3.923288 3.538364 8.138934 4.486231 46 H 2.767248 4.799249 4.189988 8.574629 5.085815 47 H 2.690992 4.482874 4.394824 9.432150 5.580343 48 H 3.436270 5.707382 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040299 9.082602 9.038866 7.930654 6.719311 27 C 8.705472 9.614347 9.370981 8.149447 7.063848 28 C 10.088792 10.997931 10.730238 9.486765 8.425424 29 C 10.851024 11.859848 11.718468 10.529485 9.386766 30 C 10.333766 11.442489 11.463917 10.369439 9.137858 31 C 8.979634 10.112098 10.194820 9.152679 7.889550 32 H 7.905822 8.355934 8.091666 7.332405 6.823930 33 H 9.102260 10.066493 10.126399 9.223659 8.166960 34 H 5.112895 6.007120 5.854244 4.737402 3.545483 35 H 6.804308 8.074511 8.404142 7.546731 6.171443 36 H 2.932481 4.252814 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257018 9.051278 8.676759 7.403519 6.419212 42 H 11.928313 12.926138 12.755881 11.546291 10.425412 43 H 11.064428 12.225358 12.329759 11.281031 10.016771 44 H 7.100245 8.259302 8.573399 7.796344 6.559608 45 H 5.426216 6.528714 6.830073 6.111415 4.920035 46 H 6.442876 7.429722 7.308385 6.150476 4.920325 47 H 6.778481 7.934059 8.088427 7.122535 5.810878 48 H 7.832887 8.935624 8.935812 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645134 5.637824 6.466851 7.232455 7.238921 33 H 3.156612 3.668837 4.082606 4.086023 3.621151 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217269 37 H 8.342485 9.148856 10.519226 11.167789 10.526105 38 H 10.060724 10.638005 12.023844 12.856393 12.392944 39 H 8.154352 8.188477 9.471590 10.606716 10.588457 40 H 5.900457 6.128591 7.467387 8.477613 8.320633 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008387 4.727611 5.639642 5.960343 5.406270 48 H 2.666760 3.192206 3.928296 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495171 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005961 4.958727 0.000000 35 H 2.832798 7.123842 4.789518 3.483054 0.000000 36 H 7.857477 8.727988 8.554355 5.229404 5.206396 37 H 9.148626 8.359679 9.279037 5.640863 6.817419 38 H 11.046510 9.108837 10.906922 7.030405 8.943290 39 H 9.448893 7.389534 9.498240 5.025214 8.085037 40 H 7.131749 6.464380 7.579258 2.761428 5.629919 41 H 3.369445 5.293500 4.221857 3.170550 4.522596 42 H 3.390731 8.017079 4.853222 6.933335 6.064456 43 H 2.136241 8.028731 4.130997 6.557885 4.576312 44 H 2.806421 5.154478 2.687439 3.641700 2.564515 45 H 4.106435 4.594265 3.791862 2.555332 3.019863 46 H 4.248284 7.414985 6.252117 2.655727 3.062789 47 H 4.428776 8.594207 6.840472 3.887189 2.514401 48 H 3.065554 7.890624 5.742574 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313405 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762315 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811210 10.096628 7.340872 5.439261 42 H 11.095207 12.250936 13.928004 11.582114 9.495993 43 H 9.728922 11.173593 13.144607 11.552258 9.241156 44 H 6.036959 7.111135 9.066919 8.311482 6.116853 45 H 4.829003 5.526272 7.347026 6.683729 4.608233 46 H 5.810308 6.879188 8.455284 6.376672 4.040567 47 H 5.373036 6.965491 8.863758 7.540657 5.153443 48 H 6.703478 8.112981 9.925166 8.087685 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085394 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767561 4.406540 47 H 4.897050 6.874102 5.985670 4.912790 4.822187 48 H 3.556631 5.132393 4.544117 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586223095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000015 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3141 2924. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2458 1408. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000052 -0.000000067 -0.000000182 2 9 0.000000186 0.000000563 0.000000323 3 9 0.000000225 0.000000897 0.000000222 4 8 0.000000045 0.000000137 -0.000000080 5 7 0.000000140 0.000000032 0.000000405 6 7 0.000000089 -0.000000137 0.000000645 7 7 0.000000055 0.000000089 0.000000877 8 7 -0.000000068 -0.000000112 -0.000000268 9 7 -0.000000394 -0.000001297 -0.000000617 10 6 0.000000212 -0.000000229 0.000000535 11 6 0.000000212 0.000000221 0.000000693 12 6 0.000000120 0.000000060 0.000000301 13 6 0.000000107 0.000000269 0.000000127 14 6 0.000000048 0.000000202 -0.000000090 15 6 0.000000000 0.000000427 -0.000000296 16 6 -0.000000078 -0.000000011 -0.000000201 17 6 -0.000000171 -0.000000345 -0.000000365 18 6 -0.000000167 -0.000000375 -0.000000211 19 6 -0.000000552 -0.000001044 -0.000000759 20 6 -0.000000186 -0.000000552 -0.000000386 21 6 -0.000000250 -0.000000787 -0.000000372 22 6 -0.000000152 -0.000001038 -0.000000521 23 6 -0.000000270 -0.000000962 -0.000000439 24 6 -0.000000317 -0.000000710 -0.000000379 25 6 -0.000000144 -0.000000575 -0.000000402 26 6 0.000000168 0.000000508 0.000000189 27 6 0.000000181 0.000000568 0.000000157 28 6 0.000000209 0.000000809 0.000000235 29 6 0.000000297 0.000000966 0.000000353 30 6 0.000000270 0.000000867 0.000000381 31 6 0.000000164 0.000000659 0.000000252 32 1 0.000000118 -0.000000274 0.000000732 33 1 0.000000251 0.000000315 0.000000766 34 1 -0.000000032 -0.000000030 0.000000009 35 1 0.000000070 0.000000359 -0.000000017 36 1 -0.000000177 -0.000000511 -0.000000351 37 1 -0.000000262 -0.000000800 -0.000000354 38 1 -0.000000357 -0.000001138 -0.000000500 39 1 -0.000000296 -0.000000680 -0.000000533 40 1 -0.000000178 -0.000000354 -0.000000425 41 1 0.000000108 0.000000477 0.000000094 42 1 0.000000331 0.000001129 0.000000414 43 1 0.000000303 0.000000978 0.000000455 44 1 0.000000130 0.000000160 0.000000391 45 1 0.000000020 -0.000000073 0.000000289 46 1 -0.000000011 0.000000365 -0.000000388 47 1 -0.000000012 0.000000430 -0.000000451 48 1 0.000000067 0.000000615 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000444 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 0.000000036 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= -3.00D-11 DEPred=-5.73D-12 R= 5.24D+00 Trust test= 5.24D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00231 0.00256 0.00298 0.00392 0.00430 Eigenvalues --- 0.00811 0.00951 0.01342 0.01471 0.01632 Eigenvalues --- 0.01794 0.01902 0.02038 0.02067 0.02074 Eigenvalues --- 0.02129 0.02144 0.02152 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02276 0.02297 0.02404 Eigenvalues --- 0.02465 0.02490 0.03101 0.04527 0.04701 Eigenvalues --- 0.04817 0.05169 0.05486 0.05557 0.05585 Eigenvalues --- 0.05718 0.06056 0.06204 0.06620 0.07264 Eigenvalues --- 0.07386 0.08431 0.08758 0.09799 0.12547 Eigenvalues --- 0.15109 0.15402 0.15808 0.15938 0.15947 Eigenvalues --- 0.15993 0.16002 0.16005 0.16015 0.16020 Eigenvalues --- 0.16036 0.16133 0.16175 0.16947 0.18770 Eigenvalues --- 0.19245 0.19374 0.20795 0.21580 0.22043 Eigenvalues --- 0.22279 0.22548 0.22992 0.23378 0.23704 Eigenvalues --- 0.24053 0.24471 0.24631 0.24829 0.25002 Eigenvalues --- 0.25063 0.25186 0.25806 0.25951 0.26956 Eigenvalues --- 0.27282 0.28803 0.29379 0.29894 0.31118 Eigenvalues --- 0.32573 0.33652 0.34380 0.34447 0.34527 Eigenvalues --- 0.34640 0.34701 0.34809 0.34831 0.35343 Eigenvalues --- 0.35414 0.35450 0.35461 0.35495 0.35518 Eigenvalues --- 0.35719 0.35974 0.36048 0.36572 0.36756 Eigenvalues --- 0.39211 0.40625 0.40906 0.41835 0.42335 Eigenvalues --- 0.43146 0.44111 0.45260 0.45516 0.46516 Eigenvalues --- 0.46732 0.46864 0.47045 0.47506 0.47703 Eigenvalues --- 0.47972 0.48299 0.49254 0.51092 0.52310 Eigenvalues --- 0.52820 0.54105 0.54286 0.56387 0.59287 Eigenvalues --- 0.63559 0.67390 1.26092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.54683320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30661364D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 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D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11619 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13362 0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 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=-1.077450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977254 6.694372 2 9 0 -2.005374 10.811603 2.790465 3 9 0 2.380435 9.362871 -0.051217 4 8 0 1.084757 8.431530 4.468649 5 7 0 1.112904 11.207002 5.095353 6 7 0 2.111528 10.935102 5.962639 7 7 0 2.702775 12.624647 4.577920 8 7 0 -0.487055 7.380673 6.491405 9 7 0 3.763368 4.203112 11.978396 10 6 0 3.037975 11.809914 5.611596 11 6 0 1.483542 12.211769 4.279371 12 6 0 -0.111178 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350906 8.340585 4.375884 15 6 0 -1.363101 7.114361 3.453560 16 6 0 -1.472197 7.893352 5.806943 17 6 0 -2.182722 7.278571 8.051757 18 6 0 -0.862545 7.032625 7.771372 19 6 0 2.980393 4.686030 11.266889 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109176 6.369137 10.064296 22 6 0 0.820819 5.793668 10.914439 23 6 0 2.016783 5.278589 10.393129 24 6 0 2.266408 5.349660 9.015731 25 6 0 1.326832 5.924505 8.174054 26 6 0 0.065213 9.648515 2.725258 27 6 0 1.182092 9.293448 1.967007 28 6 0 1.293247 9.720940 0.652488 29 6 0 0.324973 10.502241 0.040652 30 6 0 -0.793883 10.863896 0.784491 31 6 0 -0.902677 10.436142 2.097903 32 1 0 3.987969 11.865146 6.126133 33 1 0 0.841855 12.607243 3.504400 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972409 4.139673 36 1 0 -2.732896 7.070640 8.958193 37 1 0 -1.018889 6.784596 10.485372 38 1 0 0.632244 5.747713 11.981610 39 1 0 3.191792 4.952153 8.612743 40 1 0 1.515690 5.973285 7.107552 41 1 0 1.958479 8.684681 2.413070 42 1 0 0.446207 10.817716 -0.989486 43 1 0 -1.583706 11.472970 0.358734 44 1 0 -0.939519 11.090518 4.826720 45 1 0 -0.259669 10.114528 6.140913 46 1 0 -0.479544 6.497706 3.633358 47 1 0 -2.255029 6.509363 3.635955 48 1 0 -1.366237 7.421426 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918719 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246170 4.793262 0.000000 5 N 5.441760 3.897756 5.612008 2.845487 0.000000 6 N 5.920271 5.198733 6.221792 3.090977 1.350321 7 N 7.628552 5.352456 5.672036 4.495793 2.192064 8 N 2.556261 5.270060 7.413333 2.768833 4.376028 9 N 9.350308 12.703094 13.162340 9.025009 10.171318 10 C 7.203507 5.864365 6.203857 4.066309 2.082285 11 C 6.599073 4.043494 5.260669 3.805925 1.346386 12 C 4.088012 3.017384 5.830763 2.422731 1.445284 13 C 4.036464 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716408 3.810749 5.599403 2.959281 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262556 17 C 1.715143 6.339950 9.530210 4.984416 5.918957 18 C 2.543650 6.355797 8.782930 4.081286 5.337499 19 C 8.190296 11.585780 12.261008 7.989887 9.170521 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700520 8.731534 10.839014 6.081958 7.041933 22 C 6.074957 9.958213 11.636891 6.969662 7.953067 23 C 6.765799 10.227046 11.220426 6.775631 8.001844 24 C 6.297188 9.318523 9.916068 5.618735 7.142016 25 C 4.981780 7.998147 8.977055 4.480380 6.117920 26 C 5.265519 2.375785 3.626384 2.357951 3.023886 27 C 6.424480 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840133 3.617692 2.351920 4.946946 5.164061 30 C 6.926085 2.344010 3.609401 4.797782 4.726213 31 C 5.605753 1.355196 4.068102 3.686298 3.693439 32 H 7.985887 6.939509 6.856034 4.792245 3.124365 33 H 6.789735 3.441038 5.053275 4.292477 2.136650 34 H 4.112712 4.783497 5.739077 0.977009 3.225534 35 H 2.843150 2.290316 6.229222 3.356639 4.118173 36 H 2.449580 7.250170 10.609899 6.048347 6.842602 37 H 4.424842 8.740797 11.367613 6.583212 7.290715 38 H 6.772132 10.820220 12.685207 7.990759 8.800876 39 H 7.122527 9.759232 9.755867 5.806822 7.471074 40 H 4.925246 7.378648 7.967751 3.632146 5.621652 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133619 43 H 7.366595 2.555098 4.509434 5.767361 5.456922 44 H 4.157016 2.315205 6.148263 3.360971 2.073203 45 H 3.491413 3.841731 6.773302 2.726982 2.042217 46 H 4.211117 4.652778 5.474006 2.623819 5.181775 47 H 3.465813 4.391635 6.574594 3.942369 5.961596 48 H 4.611167 3.471379 4.882539 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434658 6.429285 0.000000 9 N 9.178104 11.261179 7.633483 0.000000 10 C 1.321678 1.358174 5.728707 9.946144 0.000000 11 C 2.204004 1.321411 5.667084 11.340686 2.086282 12 C 2.432036 3.602659 3.376794 10.053732 3.471245 13 C 3.301935 4.417506 2.973570 10.018738 4.295436 14 C 4.608445 5.901384 2.478528 10.053490 5.729355 15 C 5.741654 6.939653 3.172835 10.364791 6.787843 16 C 4.703145 6.428534 1.304543 8.894708 5.976561 17 C 6.014584 8.032196 2.306602 7.760987 7.330972 18 C 5.229336 7.360730 1.378566 6.863255 6.534614 19 C 8.242628 10.384654 6.487646 1.162970 9.095900 20 C 5.618656 7.859344 2.462813 5.393770 6.839214 21 C 6.527110 8.782870 3.732499 4.832395 7.702802 22 C 7.254006 9.505552 4.877740 3.510052 8.320526 23 C 7.185705 9.394243 5.090325 2.592351 8.158682 24 C 6.367301 8.532879 4.251916 3.511815 7.342911 25 C 5.532828 7.727697 2.870874 4.834555 6.643210 26 C 4.040217 4.387078 4.430798 11.355586 4.673319 27 C 4.418592 4.497358 5.187961 11.523993 4.802076 28 C 5.508310 5.082056 6.537529 12.838384 5.656911 29 C 6.200733 5.544849 7.212198 13.928795 6.332915 30 C 5.937988 5.451327 6.692971 13.799931 6.235305 31 C 4.926517 4.892782 5.367634 12.579617 5.455458 32 H 2.100652 2.150704 6.345846 9.643972 1.081798 33 H 3.232811 2.148434 6.164839 12.287118 3.146260 34 H 3.236935 5.018463 1.923270 8.170297 4.374831 35 H 5.085783 6.138601 3.322420 10.949545 6.146259 36 H 6.883013 8.920780 3.350368 7.716592 8.183116 37 H 6.890669 9.102471 4.073074 5.635882 8.091085 38 H 8.082407 10.314745 5.836244 3.491381 9.116738 39 H 6.632172 8.682517 4.892003 3.495050 7.487285 40 H 5.126936 7.214487 2.524156 5.648955 6.214618 41 H 4.205622 4.556740 4.930912 10.716228 4.600322 42 H 7.149763 6.273205 8.285407 14.930589 7.160726 43 H 6.734078 6.123872 7.453804 14.712531 7.004715 44 H 3.259348 3.960020 4.091314 10.986354 4.117526 45 H 2.515492 4.185656 2.765595 9.230703 3.745526 46 H 5.641781 6.968412 2.991341 9.638834 6.671276 47 H 6.638332 7.928671 3.469656 10.542116 7.746929 48 H 6.090846 6.953593 4.180225 11.327954 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386291 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969470 2.523072 1.504214 2.481359 17 C 7.211715 4.789060 4.819097 3.915589 4.673560 18 C 6.672460 4.387701 4.272787 3.671320 4.347498 19 C 10.377992 8.975829 8.934456 8.921989 9.263415 20 C 7.387294 5.369411 5.286382 4.934339 5.478747 21 C 8.374871 6.411877 6.531461 6.147076 6.769751 22 C 9.255017 7.492878 7.598787 7.345467 7.885332 23 C 9.259123 7.685869 7.634347 7.544825 7.934185 24 C 8.374635 6.841824 6.603055 6.599907 6.872063 25 C 7.397486 5.642505 5.347188 5.237730 5.561885 26 C 3.316203 2.517892 1.524981 2.537841 2.998740 27 C 3.735572 3.585939 2.534092 3.623080 3.665551 28 C 4.403944 4.727779 3.809470 4.770807 4.657944 29 C 4.715031 5.087901 4.353908 5.125970 5.096594 30 C 4.383790 4.399083 3.851565 4.424418 4.637559 31 C 3.688590 3.113799 2.564737 3.127533 3.617185 32 H 3.130947 4.457736 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589961 4.875660 5.919136 34 H 4.381097 2.658091 1.923805 2.480358 3.077305 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130248 5.747201 5.878395 4.951790 5.672675 37 H 8.615730 6.563329 6.822451 6.313255 7.047951 38 H 10.091244 8.353745 8.560440 8.276650 8.864354 39 H 8.625442 7.299668 6.944835 7.075913 7.213832 40 H 6.849695 5.155504 4.630797 4.613403 4.789692 41 H 4.018581 3.824974 2.724823 3.863039 3.818563 42 H 5.548000 6.136045 5.437770 6.176810 6.060452 43 H 5.032419 5.080069 4.700885 5.099365 5.350148 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176174 46 H 6.076312 4.224451 2.785718 2.169520 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880675 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741026 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029353 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270922 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453139 2.424959 25 C 4.161026 3.763698 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759069 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533280 7.373755 28 C 6.128309 8.532100 7.909044 11.868542 8.753722 29 C 6.579228 8.992130 8.556428 12.919287 9.552185 30 C 5.874459 8.221715 7.968680 12.739383 9.100330 31 C 4.532892 6.859822 6.616176 11.498362 7.771876 32 H 6.759471 7.926041 7.041843 8.887198 7.135301 33 H 5.733875 7.630287 7.224154 11.294920 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607429 2.940126 37 H 4.829340 2.742444 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674285 3.408243 39 H 6.186756 5.883224 4.633996 2.675818 3.408379 40 H 3.782289 4.034048 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058871 9.632879 13.936944 10.622503 43 H 6.519899 8.782620 8.670867 13.633834 9.877281 44 H 3.386216 5.145616 5.014319 9.892369 6.135862 45 H 2.552526 3.923279 3.538359 8.138933 4.486227 46 H 2.767248 4.799252 4.189987 8.574622 5.085812 47 H 2.690992 4.482881 4.394825 9.432145 5.580342 48 H 3.436270 5.707385 5.404079 10.242594 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040287 9.082592 9.038867 7.930666 6.719324 27 C 8.705461 9.614339 9.370983 8.149461 7.063862 28 C 10.088782 10.997922 10.730241 9.486779 8.425438 29 C 10.851013 11.859839 11.718470 10.529497 9.386779 30 C 10.333754 11.442479 11.463918 10.369450 9.137869 31 C 8.979621 10.112087 10.194820 9.152690 7.889562 32 H 7.905810 8.355929 8.091697 7.332469 6.823990 33 H 9.102235 10.066476 10.126412 9.223700 8.166998 34 H 5.112885 6.007112 5.854245 4.737414 3.545498 35 H 6.804304 8.074508 8.404142 7.546734 6.171447 36 H 2.932487 4.252817 5.275409 5.287544 4.290676 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257009 9.051271 8.676762 7.403534 6.419227 42 H 11.928303 12.926129 12.755883 11.546304 10.425424 43 H 11.064416 12.225348 12.329759 11.281042 10.016782 44 H 7.100219 8.259282 8.573397 7.796360 6.559625 45 H 5.426190 6.528694 6.830072 6.111433 4.920055 46 H 6.442878 7.429721 7.308378 6.150464 4.920312 47 H 6.778490 7.934065 8.088422 7.122520 5.810863 48 H 7.832888 8.935623 8.935806 7.822508 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466833 7.232436 7.238905 33 H 3.156630 3.668865 4.082634 4.086044 3.621161 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302352 8.315329 9.603055 10.032398 9.217265 37 H 8.342463 9.148836 10.519206 11.167768 10.526083 38 H 10.060708 10.637990 12.023829 12.856378 12.392927 39 H 8.154373 8.188501 9.471614 10.606738 10.588477 40 H 5.900483 6.128619 7.467412 8.477637 8.320655 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324004 3.654303 4.734724 5.439769 5.222880 47 H 4.008388 4.727613 5.639643 5.960344 5.406271 48 H 2.666761 3.192207 3.928296 4.235706 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005970 4.958745 0.000000 35 H 2.832796 7.123843 4.789515 3.483055 0.000000 36 H 7.857473 8.727994 8.554338 5.229404 5.206397 37 H 9.148602 8.359639 9.278985 5.640844 6.817410 38 H 11.046493 9.108814 10.906887 7.030392 8.943285 39 H 9.448912 7.389628 9.498304 5.025235 8.085043 40 H 7.131772 6.464470 7.579324 2.761462 5.629926 41 H 3.369445 5.293488 4.221889 3.170550 4.522595 42 H 3.390731 8.017058 4.853242 6.933336 6.064453 43 H 2.136240 8.028715 4.130998 6.557885 4.576310 44 H 2.806423 5.154479 2.687430 3.641699 2.564513 45 H 4.106437 4.594269 3.791858 2.555332 3.019868 46 H 4.248287 7.414986 6.252134 2.655723 3.062789 47 H 4.428776 8.594209 6.840479 3.887187 2.514400 48 H 3.065557 7.890619 5.742588 3.750281 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313421 0.000000 38 H 4.713317 2.457661 0.000000 39 H 6.301528 4.959276 4.305051 0.000000 40 H 4.762305 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811192 10.096615 7.340897 5.439291 42 H 11.095206 12.250915 13.927989 11.582136 9.496016 43 H 9.728918 11.173570 13.144590 11.552277 9.241176 44 H 6.036944 7.111090 9.066888 8.311511 6.116888 45 H 4.828994 5.526227 7.346995 6.683760 4.608274 46 H 5.810312 6.879193 8.455287 6.376654 4.040545 47 H 5.373045 6.965509 8.863770 7.540635 5.153415 48 H 6.703483 8.112984 9.925167 8.087673 5.702430 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473495 5.985224 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495128 6.394543 6.057688 4.767559 4.406539 47 H 4.897052 6.874103 5.985670 4.912787 4.822188 48 H 3.556630 5.132395 4.544120 4.416970 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583870020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000018 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2629. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2629. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3640 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000046 -0.000000102 -0.000000131 2 9 0.000000223 0.000000572 0.000000297 3 9 0.000000255 0.000000881 0.000000206 4 8 0.000000084 0.000000154 -0.000000113 5 7 0.000000138 0.000000095 0.000000609 6 7 0.000000033 -0.000000138 0.000000511 7 7 0.000000278 0.000000119 0.000000764 8 7 -0.000000072 -0.000000126 -0.000000264 9 7 -0.000000421 -0.000001290 -0.000000643 10 6 0.000000071 -0.000000201 0.000000672 11 6 0.000000147 0.000000044 0.000000664 12 6 0.000000185 0.000000085 0.000000262 13 6 0.000000046 0.000000288 0.000000087 14 6 0.000000028 0.000000139 -0.000000124 15 6 -0.000000009 0.000000470 -0.000000289 16 6 -0.000000060 0.000000010 -0.000000157 17 6 -0.000000135 -0.000000318 -0.000000403 18 6 -0.000000127 -0.000000403 -0.000000185 19 6 -0.000000292 -0.000001174 -0.000000523 20 6 -0.000000204 -0.000000532 -0.000000465 21 6 -0.000000268 -0.000000804 -0.000000431 22 6 -0.000000369 -0.000000962 -0.000000458 23 6 -0.000000313 -0.000000948 -0.000000495 24 6 -0.000000257 -0.000000690 -0.000000543 25 6 -0.000000259 -0.000000464 -0.000000424 26 6 0.000000182 0.000000463 0.000000177 27 6 0.000000164 0.000000572 0.000000183 28 6 0.000000164 0.000000841 0.000000239 29 6 0.000000334 0.000000934 0.000000344 30 6 0.000000238 0.000000875 0.000000424 31 6 0.000000127 0.000000668 0.000000262 32 1 0.000000127 -0.000000260 0.000000726 33 1 0.000000244 0.000000349 0.000000751 34 1 -0.000000061 -0.000000035 0.000000059 35 1 0.000000095 0.000000370 0.000000001 36 1 -0.000000213 -0.000000488 -0.000000374 37 1 -0.000000254 -0.000000863 -0.000000346 38 1 -0.000000360 -0.000001176 -0.000000475 39 1 -0.000000247 -0.000000666 -0.000000531 40 1 -0.000000143 -0.000000348 -0.000000393 41 1 0.000000104 0.000000471 0.000000097 42 1 0.000000328 0.000001137 0.000000410 43 1 0.000000311 0.000000983 0.000000439 44 1 0.000000119 0.000000164 0.000000438 45 1 0.000000045 -0.000000087 0.000000250 46 1 -0.000000005 0.000000361 -0.000000387 47 1 -0.000000013 0.000000419 -0.000000461 48 1 0.000000061 0.000000611 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000029 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= -4.64D-11 DEPred=-1.08D-11 R= 4.31D+00 Trust test= 4.31D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00220 0.00246 0.00307 0.00386 0.00470 Eigenvalues --- 0.00812 0.00948 0.01343 0.01478 0.01632 Eigenvalues --- 0.01794 0.01902 0.02037 0.02067 0.02076 Eigenvalues --- 0.02129 0.02143 0.02154 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02263 0.02279 0.02296 0.02405 Eigenvalues --- 0.02464 0.02489 0.03099 0.04530 0.04710 Eigenvalues --- 0.04841 0.05169 0.05493 0.05557 0.05579 Eigenvalues --- 0.05675 0.06032 0.06222 0.06610 0.07153 Eigenvalues --- 0.07399 0.08435 0.08776 0.09792 0.12572 Eigenvalues --- 0.15118 0.15417 0.15803 0.15940 0.15960 Eigenvalues --- 0.15993 0.16002 0.16005 0.16015 0.16020 Eigenvalues --- 0.16036 0.16130 0.16189 0.16978 0.18752 Eigenvalues --- 0.19277 0.19489 0.20828 0.21587 0.22043 Eigenvalues --- 0.22223 0.22528 0.22995 0.23385 0.23702 Eigenvalues --- 0.24055 0.24495 0.24650 0.24829 0.25010 Eigenvalues --- 0.25063 0.25187 0.25813 0.25964 0.26975 Eigenvalues --- 0.27292 0.28823 0.29378 0.29885 0.31124 Eigenvalues --- 0.32566 0.33680 0.34403 0.34448 0.34529 Eigenvalues --- 0.34663 0.34702 0.34814 0.34858 0.35343 Eigenvalues --- 0.35414 0.35448 0.35460 0.35494 0.35519 Eigenvalues --- 0.35720 0.35975 0.36049 0.36612 0.36800 Eigenvalues --- 0.39195 0.40652 0.40985 0.41866 0.42331 Eigenvalues --- 0.43144 0.44111 0.45266 0.45489 0.46483 Eigenvalues --- 0.46716 0.46852 0.47083 0.47513 0.47721 Eigenvalues --- 0.47973 0.48308 0.49306 0.51101 0.52365 Eigenvalues --- 0.52793 0.54105 0.54261 0.56364 0.59298 Eigenvalues --- 0.63574 0.67469 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.82913178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19765616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -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 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.222731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977251 6.694372 2 9 0 -2.005374 10.811609 2.790466 3 9 0 2.380427 9.362862 -0.051221 4 8 0 1.084753 8.431530 4.468648 5 7 0 1.112910 11.206998 5.095353 6 7 0 2.111526 10.935099 5.962649 7 7 0 2.702797 12.624623 4.577915 8 7 0 -0.487057 7.380679 6.491407 9 7 0 3.763376 4.203126 11.978396 10 6 0 3.037983 11.809900 5.611603 11 6 0 1.483563 12.211752 4.279362 12 6 0 -0.111176 10.438713 5.109424 13 6 0 -0.054420 9.196621 4.176824 14 6 0 -1.350910 8.340590 4.375886 15 6 0 -1.363111 7.114367 3.453561 16 6 0 -1.472200 7.893356 5.806945 17 6 0 -2.182725 7.278567 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980400 4.686041 11.266890 20 6 0 0.125103 6.437946 8.682745 21 6 0 -0.109191 6.369106 10.064293 22 6 0 0.820806 5.793640 10.914435 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266426 5.349700 9.015736 25 6 0 1.326848 5.924542 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182086 9.293444 1.967005 28 6 0 1.293242 9.720935 0.652485 29 6 0 0.324969 10.502238 0.040650 30 6 0 -0.793885 10.863897 0.784490 31 6 0 -0.902679 10.436144 2.097903 32 1 0 3.987973 11.865130 6.126146 33 1 0 0.841884 12.607223 3.504382 34 1 0 0.914041 7.995903 5.326338 35 1 0 -2.211646 8.972416 4.139678 36 1 0 -2.732900 7.070634 8.958192 37 1 0 -1.018918 6.784536 10.485367 38 1 0 0.632218 5.747659 11.981603 39 1 0 3.191823 4.952221 8.612751 40 1 0 1.515718 5.973346 7.107560 41 1 0 1.958473 8.684675 2.413068 42 1 0 0.446202 10.817712 -0.989488 43 1 0 -1.583707 11.472973 0.358733 44 1 0 -0.939514 11.090525 4.826718 45 1 0 -0.259670 10.114533 6.140911 46 1 0 -0.479554 6.497710 3.633356 47 1 0 -2.255039 6.509370 3.635959 48 1 0 -1.366250 7.421432 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441767 3.897760 5.612010 2.845483 0.000000 6 N 5.920271 5.198737 6.221806 3.090981 1.350321 7 N 7.628559 5.352464 5.672028 4.495780 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350310 12.703094 13.162336 9.025007 10.171307 10 C 7.203509 5.864371 6.203866 4.066305 2.082285 11 C 6.599084 4.043501 5.260655 3.805911 1.346386 12 C 4.088020 3.017384 5.830763 2.422730 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716402 3.810748 5.599402 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262556 17 C 1.715142 6.339955 9.530210 4.984417 5.918962 18 C 2.543650 6.355801 8.782929 4.081287 5.337499 19 C 8.190297 11.585780 12.261005 7.989885 9.170511 20 C 3.983503 7.641127 9.482815 4.759614 6.048885 21 C 4.700519 8.731546 10.839022 6.081968 7.041952 22 C 6.074956 9.958222 11.636897 6.969671 7.953081 23 C 6.765800 10.227047 11.220423 6.775629 8.001835 24 C 6.297190 9.318515 9.916056 5.618722 7.141984 25 C 4.981782 7.998138 8.977043 4.480365 6.117887 26 C 5.265521 2.375785 3.626384 2.357951 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688281 29 C 7.840136 3.617692 2.351920 4.946946 5.164065 30 C 6.926089 2.344010 3.609401 4.797782 4.726217 31 C 5.605757 1.355196 4.068102 3.686298 3.693443 32 H 7.985886 6.939516 6.856049 4.792243 3.124365 33 H 6.789750 3.441045 5.053247 4.292459 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225528 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250175 10.609898 6.048348 6.842608 37 H 4.424841 8.740819 11.367629 6.583231 7.290755 38 H 6.772131 10.820235 12.685219 7.990773 8.800902 39 H 7.122529 9.759216 9.755846 5.806800 7.471024 40 H 4.925249 7.378630 7.967728 3.632115 5.621596 41 H 6.562391 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133623 43 H 7.366600 2.555099 4.509434 5.767361 5.456927 44 H 4.157029 2.315206 6.148261 3.360971 2.073204 45 H 3.491420 3.841730 6.773302 2.726983 2.042216 46 H 4.211113 4.652776 5.474002 2.623820 5.181773 47 H 3.465805 4.391635 6.574592 3.942370 5.961596 48 H 4.611162 3.471376 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434651 6.429275 0.000000 9 N 9.178087 11.261153 7.633483 0.000000 10 C 1.321678 1.358174 5.728696 9.946118 0.000000 11 C 2.204004 1.321411 5.667076 11.340668 2.086282 12 C 2.432036 3.602659 3.376794 10.053729 3.471245 13 C 3.301939 4.417501 2.973570 10.018736 4.295436 14 C 4.608445 5.901381 2.478528 10.053491 5.729353 15 C 5.741656 6.939647 3.172838 10.364796 6.787842 16 C 4.703141 6.428531 1.304543 8.894709 5.976556 17 C 6.014582 8.032200 2.306601 7.760989 7.330970 18 C 5.229330 7.360726 1.378566 6.863256 6.534607 19 C 8.242611 10.384630 6.487647 1.162970 9.095876 20 C 5.618647 7.859334 2.462813 5.393771 6.839202 21 C 6.527125 8.782888 3.732502 4.832395 7.702817 22 C 7.254016 9.505563 4.877743 3.510052 8.320534 23 C 7.185691 9.394224 5.090325 2.592351 8.158661 24 C 6.367261 8.532830 4.251914 3.511815 7.342861 25 C 5.532788 7.727651 2.870871 4.834555 6.643162 26 C 4.040226 4.387076 4.430798 11.355584 4.673325 27 C 4.418604 4.497351 5.187960 11.523990 4.802082 28 C 5.508323 5.082052 6.537528 12.838381 5.656920 29 C 6.200745 5.544850 7.212198 13.928792 6.332926 30 C 5.937998 5.451331 6.692971 13.799929 6.235315 31 C 4.926525 4.892786 5.367634 12.579616 5.455466 32 H 2.100652 2.150704 6.345834 9.643940 1.081798 33 H 3.232811 2.148434 6.164834 12.287102 3.146260 34 H 3.236933 5.018450 1.923269 8.170296 4.374823 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883011 8.920786 3.350368 7.716595 8.183116 37 H 6.890706 9.102515 4.073079 5.635881 8.091125 38 H 8.082431 10.314773 5.836247 3.491381 9.116763 39 H 6.632113 8.682443 4.892000 3.495051 7.487211 40 H 5.126871 7.214413 2.524151 5.648954 6.214543 41 H 4.205635 4.556728 4.930910 10.716224 4.600326 42 H 7.149776 6.273207 8.285407 14.930586 7.160738 43 H 6.734087 6.123880 7.453805 14.712530 7.004726 44 H 3.259346 3.960024 4.091316 10.986352 4.117526 45 H 2.515487 4.185657 2.765594 9.230701 3.745524 46 H 5.641784 6.968402 2.991346 9.638842 6.671274 47 H 6.638333 7.928667 3.469658 10.542122 7.746927 48 H 6.090851 6.953589 4.180228 11.327960 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386284 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969472 2.523073 1.504214 2.481359 17 C 7.211723 4.789067 4.819100 3.915589 4.673557 18 C 6.672459 4.387705 4.272789 3.671321 4.347498 19 C 10.377976 8.975826 8.934455 8.921990 9.263420 20 C 7.387289 5.369413 5.286383 4.934340 5.478749 21 C 8.374891 6.411897 6.531472 6.147079 6.769749 22 C 9.255031 7.492893 7.598796 7.345470 7.885332 23 C 9.259110 7.685868 7.634347 7.544826 7.934189 24 C 8.374596 6.841806 6.603044 6.599905 6.872072 25 C 7.397448 5.642485 5.347176 5.237728 5.561893 26 C 3.316196 2.517892 1.524981 2.537841 2.998738 27 C 3.735559 3.585940 2.534092 3.623080 3.665550 28 C 4.403934 4.727779 3.809470 4.770807 4.657943 29 C 4.715025 5.087901 4.353908 5.125970 5.096592 30 C 4.383790 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632455 7.638492 33 H 1.081084 2.861280 3.589951 4.875657 5.919126 34 H 4.381084 2.658090 1.923804 2.480357 3.077307 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878397 4.951789 5.672671 37 H 8.615775 6.563365 6.822472 6.313262 7.047946 38 H 10.091273 8.353769 8.560454 8.276655 8.864351 39 H 8.625381 7.299637 6.944816 7.075909 7.213843 40 H 6.849631 5.155466 4.630772 4.613398 4.789707 41 H 4.018565 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176810 6.060451 43 H 5.032422 5.080069 4.700885 5.099366 5.350147 44 H 2.725445 1.091295 2.189207 2.816850 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076301 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880669 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992131 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739381 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771878 32 H 6.759465 7.926036 7.041833 8.887169 7.135285 33 H 5.733876 7.630299 7.224156 11.294906 8.086359 34 H 2.436318 4.187176 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829345 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034054 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782624 8.670870 13.633833 9.877283 44 H 3.386221 5.145627 5.014326 9.892368 6.135866 45 H 2.552526 3.923286 3.538363 8.138933 4.486230 46 H 2.767249 4.799250 4.189988 8.574629 5.085815 47 H 2.690992 4.482875 4.394824 9.432150 5.580343 48 H 3.436270 5.707382 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040298 9.082601 9.038867 7.930655 6.719312 27 C 8.705471 9.614347 9.370981 8.149449 7.063850 28 C 10.088791 10.997930 10.730239 9.486767 8.425426 29 C 10.851023 11.859847 11.718469 10.529486 9.386768 30 C 10.333765 11.442488 11.463917 10.369440 9.137859 31 C 8.979632 10.112096 10.194820 9.152680 7.889551 32 H 7.905822 8.355935 8.091671 7.332413 6.823937 33 H 9.102257 10.066491 10.126401 9.223664 8.166964 34 H 5.112894 6.007120 5.854244 4.737403 3.545484 35 H 6.804308 8.074511 8.404142 7.546731 6.171443 36 H 2.932482 4.252815 5.275412 5.287550 4.290682 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257018 9.051277 8.676759 7.403521 6.419214 42 H 11.928312 12.926137 12.755881 11.546293 10.425413 43 H 11.064427 12.225357 12.329759 11.281032 10.016773 44 H 7.100241 8.259299 8.573398 7.796345 6.559609 45 H 5.426213 6.528711 6.830072 6.111416 4.920036 46 H 6.442877 7.429722 7.308385 6.150476 4.920325 47 H 6.778482 7.934060 8.088427 7.122533 5.810877 48 H 7.832887 8.935624 8.935811 7.822516 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645131 5.637821 6.466847 7.232451 7.238917 33 H 3.156615 3.668841 4.082610 4.086026 3.621152 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603055 10.032399 9.217268 37 H 8.342483 9.148854 10.519224 11.167787 10.526103 38 H 10.060722 10.638003 12.023842 12.856391 12.392942 39 H 8.154354 8.188480 9.471593 10.606718 10.588459 40 H 5.900460 6.128594 7.467390 8.477616 8.320636 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051195 45 H 3.462574 4.491585 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495169 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005963 4.958730 0.000000 35 H 2.832798 7.123842 4.789517 3.483054 0.000000 36 H 7.857476 8.727990 8.554352 5.229404 5.206396 37 H 9.148623 8.359677 9.279031 5.640861 6.817418 38 H 11.046508 9.108837 10.906918 7.030403 8.943289 39 H 9.448895 7.389544 9.498248 5.025216 8.085038 40 H 7.131752 6.464389 7.579266 2.761431 5.629920 41 H 3.369445 5.293497 4.221862 3.170550 4.522595 42 H 3.390731 8.017074 4.853224 6.933335 6.064455 43 H 2.136241 8.028727 4.130996 6.557885 4.576312 44 H 2.806422 5.154479 2.687438 3.641699 2.564514 45 H 4.106436 4.594265 3.791862 2.555331 3.019864 46 H 4.248284 7.414985 6.252119 2.655726 3.062789 47 H 4.428776 8.594207 6.840473 3.887189 2.514401 48 H 3.065555 7.890623 5.742576 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313407 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301536 4.959275 4.305051 0.000000 40 H 4.762314 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811209 10.096627 7.340875 5.439264 42 H 11.095207 12.250934 13.928002 11.582116 9.495996 43 H 9.728922 11.173591 13.144605 11.552260 9.241158 44 H 6.036956 7.111129 9.066914 8.311484 6.116856 45 H 4.829002 5.526267 7.347021 6.683731 4.608236 46 H 5.810309 6.879189 8.455285 6.376670 4.040565 47 H 5.373037 6.965493 8.863759 7.540655 5.153440 48 H 6.703479 8.112981 9.925166 8.087684 5.702442 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199675 6.085394 1.772528 0.000000 46 H 3.495124 6.394539 6.057685 4.767560 4.406540 47 H 4.897050 6.874102 5.985671 4.912790 4.822187 48 H 3.556631 5.132394 4.544118 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586293088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000016 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1333 709. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000012 -0.000000076 -0.000000180 2 9 0.000000177 0.000000564 0.000000334 3 9 0.000000210 0.000000902 0.000000232 4 8 0.000000074 0.000000132 -0.000000099 5 7 -0.000000026 0.000000032 0.000000301 6 7 0.000000223 -0.000000174 0.000000777 7 7 -0.000000037 -0.000000016 0.000000929 8 7 -0.000000039 -0.000000123 -0.000000274 9 7 -0.000000458 -0.000001259 -0.000000676 10 6 0.000000235 -0.000000121 0.000000443 11 6 0.000000427 0.000000340 0.000000696 12 6 0.000000056 -0.000000018 0.000000294 13 6 0.000000111 0.000000257 0.000000142 14 6 0.000000056 0.000000214 -0.000000081 15 6 0.000000005 0.000000421 -0.000000292 16 6 -0.000000138 0.000000007 -0.000000242 17 6 -0.000000174 -0.000000347 -0.000000361 18 6 -0.000000202 -0.000000382 -0.000000155 19 6 -0.000000222 -0.000001247 -0.000000457 20 6 -0.000000189 -0.000000552 -0.000000375 21 6 -0.000000268 -0.000000768 -0.000000435 22 6 -0.000000342 -0.000000952 -0.000000461 23 6 -0.000000387 -0.000000891 -0.000000547 24 6 -0.000000293 -0.000000694 -0.000000592 25 6 -0.000000196 -0.000000550 -0.000000402 26 6 0.000000150 0.000000517 0.000000209 27 6 0.000000213 0.000000562 0.000000129 28 6 0.000000212 0.000000812 0.000000218 29 6 0.000000289 0.000000965 0.000000367 30 6 0.000000295 0.000000860 0.000000358 31 6 0.000000144 0.000000684 0.000000235 32 1 0.000000077 -0.000000285 0.000000723 33 1 0.000000235 0.000000295 0.000000766 34 1 -0.000000036 -0.000000036 0.000000027 35 1 0.000000062 0.000000361 -0.000000019 36 1 -0.000000164 -0.000000507 -0.000000363 37 1 -0.000000245 -0.000000807 -0.000000349 38 1 -0.000000335 -0.000001155 -0.000000452 39 1 -0.000000250 -0.000000704 -0.000000520 40 1 -0.000000170 -0.000000357 -0.000000427 41 1 0.000000114 0.000000472 0.000000101 42 1 0.000000329 0.000001126 0.000000423 43 1 0.000000304 0.000000974 0.000000461 44 1 0.000000120 0.000000184 0.000000375 45 1 0.000000020 -0.000000083 0.000000321 46 1 -0.000000009 0.000000364 -0.000000387 47 1 -0.000000014 0.000000435 -0.000000448 48 1 0.000000068 0.000000621 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000447 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 0.000000041 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= 4.23D-11 DEPred=-8.22D-12 R=-5.14D+00 Trust test=-5.14D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00232 0.00252 0.00298 0.00396 0.00420 Eigenvalues --- 0.00811 0.00953 0.01345 0.01471 0.01632 Eigenvalues --- 0.01794 0.01902 0.02038 0.02067 0.02075 Eigenvalues --- 0.02129 0.02144 0.02152 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02276 0.02298 0.02404 Eigenvalues --- 0.02466 0.02490 0.03102 0.04527 0.04704 Eigenvalues --- 0.04815 0.05169 0.05490 0.05559 0.05587 Eigenvalues --- 0.05730 0.06075 0.06200 0.06622 0.07277 Eigenvalues --- 0.07383 0.08432 0.08753 0.09807 0.12547 Eigenvalues --- 0.15112 0.15410 0.15809 0.15938 0.15950 Eigenvalues --- 0.15993 0.16002 0.16005 0.16015 0.16020 Eigenvalues --- 0.16036 0.16136 0.16187 0.16957 0.18789 Eigenvalues --- 0.19258 0.19376 0.20804 0.21583 0.22043 Eigenvalues --- 0.22325 0.22562 0.22995 0.23379 0.23703 Eigenvalues --- 0.24050 0.24473 0.24647 0.24830 0.25015 Eigenvalues --- 0.25064 0.25188 0.25807 0.25951 0.26957 Eigenvalues --- 0.27280 0.28803 0.29380 0.29870 0.31127 Eigenvalues --- 0.32565 0.33676 0.34399 0.34447 0.34529 Eigenvalues --- 0.34656 0.34710 0.34814 0.34847 0.35344 Eigenvalues --- 0.35414 0.35448 0.35460 0.35495 0.35520 Eigenvalues --- 0.35720 0.35975 0.36050 0.36609 0.36781 Eigenvalues --- 0.39192 0.40629 0.41053 0.41902 0.42325 Eigenvalues --- 0.43135 0.44129 0.45219 0.45464 0.46454 Eigenvalues --- 0.46722 0.46858 0.47033 0.47515 0.47723 Eigenvalues --- 0.47984 0.48348 0.49237 0.51098 0.52257 Eigenvalues --- 0.52933 0.54103 0.54330 0.56411 0.59297 Eigenvalues --- 0.63513 0.67421 1.26114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.83467129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32039455D-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 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 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3.14115 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11619 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13362 0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000024 0.000004 NO Predicted change in Energy=-1.098248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.977259 6.694373 2 9 0 -2.005375 10.811601 2.790464 3 9 0 2.380437 9.362872 -0.051216 4 8 0 1.084758 8.431532 4.468650 5 7 0 1.112901 11.207005 5.095352 6 7 0 2.111525 10.935108 5.962641 7 7 0 2.702771 12.624651 4.577919 8 7 0 -0.487054 7.380672 6.491405 9 7 0 3.763366 4.203104 11.978394 10 6 0 3.037971 11.809921 5.611597 11 6 0 1.483540 12.211771 4.279369 12 6 0 -0.111179 10.438711 5.109425 13 6 0 -0.054416 9.196620 4.176825 14 6 0 -1.350904 8.340584 4.375884 15 6 0 -1.363098 7.114360 3.453561 16 6 0 -1.472196 7.893352 5.806943 17 6 0 -2.182720 7.278575 8.051759 18 6 0 -0.862544 7.032627 7.771372 19 6 0 2.980392 4.686023 11.266888 20 6 0 0.125104 6.437943 8.682745 21 6 0 -0.109173 6.369142 10.064297 22 6 0 0.820822 5.793671 10.914439 23 6 0 2.016782 5.278585 10.393128 24 6 0 2.266404 5.349651 9.015729 25 6 0 1.326829 5.924498 8.174052 26 6 0 0.065213 9.648515 2.725258 27 6 0 1.182093 9.293449 1.967008 28 6 0 1.293249 9.720940 0.652488 29 6 0 0.324973 10.502240 0.040651 30 6 0 -0.793883 10.863894 0.784490 31 6 0 -0.902677 10.436141 2.097903 32 1 0 3.987964 11.865155 6.126136 33 1 0 0.841853 12.607243 3.504396 34 1 0 0.914046 7.995902 5.326339 35 1 0 -2.211643 8.972407 4.139672 36 1 0 -2.732894 7.070647 8.958196 37 1 0 -1.018883 6.784606 10.485374 38 1 0 0.632249 5.747719 11.981611 39 1 0 3.191785 4.952139 8.612740 40 1 0 1.515685 5.973275 7.107550 41 1 0 1.958481 8.684683 2.413071 42 1 0 0.446207 10.817714 -0.989486 43 1 0 -1.583707 11.472967 0.358732 44 1 0 -0.939521 11.090518 4.826719 45 1 0 -0.259670 10.114530 6.140913 46 1 0 -0.479540 6.497705 3.633360 47 1 0 -2.255026 6.509361 3.635956 48 1 0 -1.366233 7.421423 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918717 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246170 4.793263 0.000000 5 N 5.441756 3.897756 5.612008 2.845487 0.000000 6 N 5.920267 5.198733 6.221793 3.090979 1.350321 7 N 7.628547 5.352456 5.672036 4.495793 2.192064 8 N 2.556261 5.270060 7.413333 2.768833 4.376030 9 N 9.350309 12.703097 13.162341 9.025010 10.171325 10 C 7.203502 5.864365 6.203858 4.066311 2.082285 11 C 6.599069 4.043494 5.260667 3.805924 1.346386 12 C 4.088008 3.017384 5.830763 2.422731 1.445284 13 C 4.036463 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716410 3.810750 5.599404 2.959281 5.057251 16 C 1.738193 4.230792 7.163819 2.935759 4.262556 17 C 1.715143 6.339949 9.530210 4.984415 5.918954 18 C 2.543650 6.355797 8.782930 4.081286 5.337499 19 C 8.190296 11.585782 12.261009 7.989888 9.170528 20 C 3.983503 7.641126 9.482817 4.759615 6.048891 21 C 4.700520 8.731534 10.839012 6.081956 7.041932 22 C 6.074957 9.958212 11.636890 6.969661 7.953067 23 C 6.765799 10.227048 11.220426 6.775631 8.001849 24 C 6.297188 9.318526 9.916070 5.618737 7.142025 25 C 4.981780 7.998149 8.977057 4.480382 6.117928 26 C 5.265518 2.375785 3.626384 2.357951 3.023886 27 C 6.424480 3.625302 2.348207 2.647751 3.667836 28 C 7.594246 4.079387 1.343648 4.033501 4.688278 29 C 7.840133 3.617692 2.351920 4.946946 5.164061 30 C 6.926084 2.344010 3.609401 4.797782 4.726212 31 C 5.605751 1.355196 4.068102 3.686298 3.693439 32 H 7.985882 6.939509 6.856037 4.792247 3.124366 33 H 6.789731 3.441037 5.053272 4.292475 2.136650 34 H 4.112711 4.783497 5.739077 0.977009 3.225535 35 H 2.843149 2.290315 6.229222 3.356640 4.118173 36 H 2.449580 7.250168 10.609899 6.048347 6.842599 37 H 4.424843 8.740795 11.367610 6.583209 7.290710 38 H 6.772133 10.820219 12.685205 7.990757 8.800874 39 H 7.122527 9.759235 9.755870 5.806826 7.471086 40 H 4.925245 7.378651 7.967754 3.632151 5.621664 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873685 4.505365 2.595797 5.991065 6.133619 43 H 7.366593 2.555098 4.509434 5.767361 5.456922 44 H 4.157012 2.315205 6.148263 3.360971 2.073203 45 H 3.491409 3.841731 6.773302 2.726982 2.042217 46 H 4.211119 4.652778 5.474007 2.623819 5.181775 47 H 3.465817 4.391635 6.574593 3.942370 5.961596 48 H 4.611170 3.471380 4.882538 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434661 6.429287 0.000000 9 N 9.178113 11.261188 7.633483 0.000000 10 C 1.321678 1.358174 5.728709 9.946153 0.000000 11 C 2.204004 1.321411 5.667085 11.340694 2.086282 12 C 2.432036 3.602659 3.376796 10.053737 3.471245 13 C 3.301936 4.417506 2.973571 10.018740 4.295437 14 C 4.608446 5.901384 2.478527 10.053490 5.729356 15 C 5.741655 6.939653 3.172833 10.364787 6.787844 16 C 4.703145 6.428534 1.304543 8.894709 5.976561 17 C 6.014581 8.032193 2.306602 7.760988 7.330969 18 C 5.229336 7.360731 1.378566 6.863255 6.534615 19 C 8.242635 10.384662 6.487646 1.162970 9.095908 20 C 5.618659 7.859346 2.462813 5.393770 6.839217 21 C 6.527108 8.782868 3.732499 4.832395 7.702800 22 C 7.254006 9.505552 4.877740 3.510052 8.320526 23 C 7.185711 9.394250 5.090325 2.592351 8.158689 24 C 6.367313 8.532889 4.251916 3.511815 7.342923 25 C 5.532839 7.727706 2.870874 4.834555 6.643221 26 C 4.040218 4.387078 4.430799 11.355587 4.673320 27 C 4.418593 4.497357 5.187961 11.523994 4.802077 28 C 5.508312 5.082056 6.537529 12.838385 5.656913 29 C 6.200734 5.544849 7.212198 13.928796 6.332916 30 C 5.937989 5.451326 6.692971 13.799932 6.235306 31 C 4.926518 4.892782 5.367634 12.579619 5.455459 32 H 2.100652 2.150704 6.345849 9.643983 1.081798 33 H 3.232811 2.148434 6.164840 12.287124 3.146260 34 H 3.236938 5.018465 1.923271 8.170299 4.374834 35 H 5.085783 6.138601 3.322420 10.949545 6.146259 36 H 6.883009 8.920776 3.350368 7.716592 8.183112 37 H 6.890663 9.102464 4.073073 5.635882 8.091078 38 H 8.082405 10.314743 5.836243 3.491381 9.116735 39 H 6.632188 8.682532 4.892004 3.495051 7.487302 40 H 5.126952 7.214500 2.524157 5.648955 6.214634 41 H 4.205624 4.556740 4.930912 10.716228 4.600324 42 H 7.149764 6.273205 8.285407 14.930590 7.160727 43 H 6.734079 6.123872 7.453804 14.712533 7.004715 44 H 3.259348 3.960020 4.091316 10.986359 4.117526 45 H 2.515491 4.185656 2.765597 9.230708 3.745526 46 H 5.641783 6.968412 2.991339 9.638829 6.671278 47 H 6.638333 7.928671 3.469654 10.542112 7.746930 48 H 6.090846 6.953593 4.180224 11.327950 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969470 2.523072 1.504214 2.481359 17 C 7.211713 4.789057 4.819096 3.915589 4.673561 18 C 6.672460 4.387701 4.272787 3.671320 4.347497 19 C 10.377999 8.975833 8.934458 8.921989 9.263412 20 C 7.387297 5.369412 5.286383 4.934339 5.478745 21 C 8.374869 6.411876 6.531459 6.147075 6.769750 22 C 9.255018 7.492878 7.598787 7.345466 7.885330 23 C 9.259128 7.685872 7.634349 7.544824 7.934182 24 C 8.374644 6.841831 6.603058 6.599907 6.872059 25 C 7.397494 5.642511 5.347191 5.237730 5.561881 26 C 3.316202 2.517892 1.524981 2.537841 2.998740 27 C 3.735570 3.585940 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125969 5.096594 30 C 4.383789 4.399083 3.851565 4.424418 4.637559 31 C 3.688589 3.113799 2.564737 3.127533 3.617185 32 H 3.130947 4.457737 5.221277 6.632458 7.638493 33 H 1.081084 2.861279 3.589959 4.875659 5.919135 34 H 4.381098 2.658092 1.923805 2.480357 3.077304 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130245 5.747198 5.878394 4.951790 5.672676 37 H 8.615725 6.563325 6.822448 6.313254 7.047951 38 H 10.091243 8.353744 8.560439 8.276650 8.864353 39 H 8.625454 7.299676 6.944839 7.075913 7.213826 40 H 6.849706 5.155513 4.630801 4.613403 4.789687 41 H 4.018580 3.824975 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060453 43 H 5.032418 5.080069 4.700885 5.099365 5.350148 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176174 46 H 6.076311 4.224451 2.785718 2.169521 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433515 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029353 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763698 2.486655 3.719371 1.402333 26 C 3.865360 6.248315 5.759069 10.299711 6.767793 27 C 4.873461 7.239191 6.556104 10.533281 7.373755 28 C 6.128309 8.532099 7.909044 11.868543 8.753722 29 C 6.579228 8.992129 8.556428 12.919288 9.552185 30 C 5.874459 8.221714 7.968680 12.739384 9.100331 31 C 4.532892 6.859821 6.616176 11.498364 7.771877 32 H 6.759471 7.926038 7.041843 8.887208 7.135304 33 H 5.733874 7.630285 7.224154 11.294926 8.086364 34 H 2.436319 4.187175 3.172123 7.107405 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829340 2.742445 2.729791 4.583559 2.162949 38 H 6.867238 5.070632 4.648817 2.674286 3.408243 39 H 6.186757 5.883223 4.633996 2.675818 3.408380 40 H 3.782289 4.034048 2.686793 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768503 6.907816 42 H 7.643535 10.058871 9.632879 13.936945 10.622503 43 H 6.519899 8.782619 8.670867 13.633835 9.877281 44 H 3.386215 5.145613 5.014319 9.892373 6.135863 45 H 2.552525 3.923276 3.538359 8.138938 4.486229 46 H 2.767248 4.799253 4.189985 8.574617 5.085809 47 H 2.690993 4.482883 4.394825 9.432141 5.580341 48 H 3.436270 5.707386 5.404078 10.242591 6.527087 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040286 9.082592 9.038868 7.930669 6.719326 27 C 8.705460 9.614338 9.370984 8.149463 7.063864 28 C 10.088780 10.997922 10.730241 9.486780 8.425439 29 C 10.851012 11.859838 11.718471 10.529499 9.386781 30 C 10.333753 11.442479 11.463919 10.369452 9.137871 31 C 8.979620 10.112087 10.194821 9.152692 7.889564 32 H 7.905808 8.355930 8.091705 7.332483 6.824002 33 H 9.102234 10.066477 10.126416 9.223707 8.167005 34 H 5.112884 6.007111 5.854245 4.737417 3.545501 35 H 6.804304 8.074508 8.404142 7.546734 6.171447 36 H 2.932488 4.252817 5.275409 5.287543 4.290675 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257008 9.051270 8.676762 7.403536 6.419229 42 H 11.928301 12.926129 12.755883 11.546305 10.425426 43 H 11.064415 12.225347 12.329760 11.281044 10.016784 44 H 7.100218 8.259282 8.573401 7.796366 6.559630 45 H 5.426189 6.528694 6.830075 6.111439 4.920062 46 H 6.442876 7.429719 7.308374 6.150458 4.920307 47 H 6.778490 7.934064 8.088419 7.122515 5.810858 48 H 7.832886 8.935621 8.935803 7.822504 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391376 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645125 5.637812 6.466836 7.232438 7.238906 33 H 3.156627 3.668862 4.082631 4.086041 3.621158 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057349 4.104268 36 H 7.302351 8.315328 9.603055 10.032397 9.217264 37 H 8.342460 9.148833 10.519204 11.167765 10.526080 38 H 10.060707 10.637989 12.023827 12.856376 12.392926 39 H 8.154377 8.188504 9.471617 10.606741 10.588480 40 H 5.900487 6.128623 7.467416 8.477640 8.320658 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928003 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324005 3.654305 4.734726 5.439770 5.222881 47 H 4.008388 4.727613 5.639643 5.960344 5.406270 48 H 2.666761 3.192206 3.928296 4.235706 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435994 5.005973 4.958744 0.000000 35 H 2.832796 7.123844 4.789514 3.483055 0.000000 36 H 7.857472 8.727990 8.554335 5.229403 5.206397 37 H 9.148600 8.359632 9.278981 5.640842 6.817410 38 H 11.046492 9.108811 10.906886 7.030390 8.943285 39 H 9.448916 7.389648 9.498314 5.025239 8.085044 40 H 7.131775 6.464487 7.579333 2.761468 5.629926 41 H 3.369445 5.293491 4.221886 3.170550 4.522595 42 H 3.390731 8.017060 4.853238 6.933335 6.064453 43 H 2.136240 8.028715 4.130996 6.557885 4.576309 44 H 2.806423 5.154479 2.687431 3.641700 2.564513 45 H 4.106437 4.594268 3.791858 2.555332 3.019869 46 H 4.248288 7.414988 6.252133 2.655721 3.062789 47 H 4.428776 8.594210 6.840477 3.887186 2.514400 48 H 3.065558 7.890620 5.742586 3.750279 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313423 0.000000 38 H 4.713318 2.457661 0.000000 39 H 6.301527 4.959276 4.305051 0.000000 40 H 4.762304 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811189 10.096613 7.340901 5.439295 42 H 11.095205 12.250913 13.927987 11.582138 9.496019 43 H 9.728917 11.173568 13.144589 11.552280 9.241179 44 H 6.036941 7.111086 9.066887 8.311519 6.116895 45 H 4.828990 5.526223 7.346994 6.683768 4.608282 46 H 5.810313 6.879193 8.455285 6.376647 4.040538 47 H 5.373047 6.965511 8.863770 7.540628 5.153408 48 H 6.703484 8.112984 9.925166 8.087668 5.702425 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473495 5.985224 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495129 6.394545 6.057690 4.767559 4.406539 47 H 4.897052 6.874103 5.985670 4.912787 4.822188 48 H 3.556630 5.132395 4.544121 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583074743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000015 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2821 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3051 2483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000072 -0.000000107 -0.000000095 2 9 0.000000220 0.000000577 0.000000289 3 9 0.000000261 0.000000879 0.000000201 4 8 0.000000073 0.000000160 -0.000000135 5 7 0.000000148 0.000000069 0.000000661 6 7 0.000000002 -0.000000103 0.000000474 7 7 0.000000330 0.000000172 0.000000765 8 7 -0.000000070 -0.000000116 -0.000000276 9 7 -0.000000416 -0.000001288 -0.000000638 10 6 0.000000054 -0.000000264 0.000000683 11 6 0.000000073 -0.000000013 0.000000671 12 6 0.000000250 0.000000116 0.000000251 13 6 0.000000054 0.000000316 0.000000097 14 6 0.000000029 0.000000109 -0.000000131 15 6 -0.000000022 0.000000478 -0.000000285 16 6 -0.000000033 -0.000000015 -0.000000132 17 6 -0.000000140 -0.000000312 -0.000000437 18 6 -0.000000123 -0.000000403 -0.000000185 19 6 -0.000000366 -0.000001134 -0.000000597 20 6 -0.000000197 -0.000000527 -0.000000463 21 6 -0.000000252 -0.000000815 -0.000000450 22 6 -0.000000306 -0.000000991 -0.000000473 23 6 -0.000000318 -0.000000944 -0.000000475 24 6 -0.000000263 -0.000000695 -0.000000487 25 6 -0.000000264 -0.000000462 -0.000000411 26 6 0.000000204 0.000000455 0.000000162 27 6 0.000000154 0.000000569 0.000000195 28 6 0.000000149 0.000000850 0.000000235 29 6 0.000000351 0.000000928 0.000000343 30 6 0.000000228 0.000000876 0.000000441 31 6 0.000000129 0.000000659 0.000000248 32 1 0.000000139 -0.000000258 0.000000728 33 1 0.000000234 0.000000368 0.000000739 34 1 -0.000000066 -0.000000040 0.000000074 35 1 0.000000106 0.000000378 0.000000006 36 1 -0.000000218 -0.000000489 -0.000000371 37 1 -0.000000256 -0.000000865 -0.000000342 38 1 -0.000000360 -0.000001177 -0.000000487 39 1 -0.000000254 -0.000000659 -0.000000524 40 1 -0.000000138 -0.000000349 -0.000000387 41 1 0.000000097 0.000000473 0.000000101 42 1 0.000000329 0.000001139 0.000000407 43 1 0.000000309 0.000000986 0.000000436 44 1 0.000000123 0.000000154 0.000000450 45 1 0.000000044 -0.000000068 0.000000234 46 1 -0.000000002 0.000000364 -0.000000386 47 1 -0.000000012 0.000000412 -0.000000465 48 1 0.000000060 0.000000608 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000445 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 0.000000036 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= -2.46D-11 DEPred=-1.10D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00221 0.00244 0.00307 0.00385 0.00470 Eigenvalues --- 0.00812 0.00948 0.01346 0.01479 0.01632 Eigenvalues --- 0.01794 0.01902 0.02037 0.02067 0.02075 Eigenvalues --- 0.02129 0.02143 0.02153 0.02174 0.02186 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02263 0.02280 0.02297 0.02404 Eigenvalues --- 0.02465 0.02489 0.03099 0.04529 0.04712 Eigenvalues --- 0.04833 0.05168 0.05494 0.05554 0.05578 Eigenvalues --- 0.05674 0.06043 0.06228 0.06609 0.07143 Eigenvalues --- 0.07396 0.08435 0.08773 0.09793 0.12571 Eigenvalues --- 0.15117 0.15419 0.15804 0.15939 0.15961 Eigenvalues --- 0.15993 0.16002 0.16004 0.16015 0.16020 Eigenvalues --- 0.16038 0.16133 0.16199 0.16991 0.18771 Eigenvalues --- 0.19274 0.19487 0.20836 0.21582 0.22042 Eigenvalues --- 0.22204 0.22524 0.22996 0.23386 0.23701 Eigenvalues --- 0.24048 0.24496 0.24657 0.24831 0.25024 Eigenvalues --- 0.25065 0.25189 0.25815 0.25963 0.26978 Eigenvalues --- 0.27297 0.28833 0.29381 0.29852 0.31131 Eigenvalues --- 0.32555 0.33702 0.34416 0.34447 0.34530 Eigenvalues --- 0.34675 0.34714 0.34816 0.34878 0.35344 Eigenvalues --- 0.35414 0.35449 0.35461 0.35494 0.35520 Eigenvalues --- 0.35720 0.35975 0.36051 0.36646 0.36848 Eigenvalues --- 0.39177 0.40650 0.41052 0.41912 0.42329 Eigenvalues --- 0.43140 0.44118 0.45230 0.45467 0.46450 Eigenvalues --- 0.46709 0.46850 0.47079 0.47519 0.47754 Eigenvalues --- 0.47981 0.48329 0.49321 0.51105 0.52346 Eigenvalues --- 0.52835 0.54124 0.54235 0.56364 0.59311 Eigenvalues --- 0.63523 0.67531 1.26106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.60045124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21463240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 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D84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11619 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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=-1.044032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977251 6.694372 2 9 0 -2.005374 10.811609 2.790466 3 9 0 2.380428 9.362862 -0.051220 4 8 0 1.084753 8.431529 4.468648 5 7 0 1.112910 11.206998 5.095353 6 7 0 2.111527 10.935099 5.962647 7 7 0 2.702795 12.624625 4.577914 8 7 0 -0.487057 7.380678 6.491407 9 7 0 3.763376 4.203126 11.978397 10 6 0 3.037983 11.809900 5.611601 11 6 0 1.483561 12.211753 4.279363 12 6 0 -0.111176 10.438712 5.109425 13 6 0 -0.054419 9.196621 4.176824 14 6 0 -1.350910 8.340589 4.375886 15 6 0 -1.363111 7.114367 3.453561 16 6 0 -1.472200 7.893355 5.806945 17 6 0 -2.182725 7.278567 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980400 4.686041 11.266890 20 6 0 0.125103 6.437945 8.682745 21 6 0 -0.109191 6.369107 10.064293 22 6 0 0.820806 5.793641 10.914436 23 6 0 2.016786 5.278597 10.393129 24 6 0 2.266425 5.349699 9.015736 25 6 0 1.326848 5.924541 8.174059 26 6 0 0.065209 9.648515 2.725257 27 6 0 1.182086 9.293444 1.967005 28 6 0 1.293242 9.720935 0.652486 29 6 0 0.324969 10.502239 0.040650 30 6 0 -0.793884 10.863898 0.784490 31 6 0 -0.902678 10.436145 2.097903 32 1 0 3.987974 11.865130 6.126142 33 1 0 0.841881 12.607225 3.504384 34 1 0 0.914041 7.995902 5.326338 35 1 0 -2.211646 8.972416 4.139678 36 1 0 -2.732901 7.070635 8.958192 37 1 0 -1.018918 6.784537 10.485367 38 1 0 0.632219 5.747661 11.981603 39 1 0 3.191822 4.952219 8.612751 40 1 0 1.515717 5.973344 7.107560 41 1 0 1.958473 8.684675 2.413068 42 1 0 0.446203 10.817713 -0.989487 43 1 0 -1.583706 11.472974 0.358734 44 1 0 -0.939514 11.090524 4.826720 45 1 0 -0.259668 10.114531 6.140912 46 1 0 -0.479554 6.497709 3.633355 47 1 0 -2.255039 6.509369 3.635959 48 1 0 -1.366250 7.421432 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441766 3.897759 5.612010 2.845484 0.000000 6 N 5.920272 5.198736 6.221803 3.090980 1.350321 7 N 7.628559 5.352462 5.672028 4.495781 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376024 9 N 9.350310 12.703094 13.162337 9.025007 10.171307 10 C 7.203509 5.864370 6.203863 4.066306 2.082285 11 C 6.599083 4.043499 5.260656 3.805913 1.346386 12 C 4.088020 3.017384 5.830763 2.422730 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716403 3.810748 5.599402 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935759 4.262556 17 C 1.715142 6.339955 9.530210 4.984417 5.918961 18 C 2.543650 6.355801 8.782929 4.081287 5.337499 19 C 8.190297 11.585780 12.261005 7.989885 9.170511 20 C 3.983503 7.641127 9.482815 4.759614 6.048885 21 C 4.700519 8.731546 10.839021 6.081968 7.041952 22 C 6.074956 9.958222 11.636897 6.969671 7.953080 23 C 6.765800 10.227047 11.220423 6.775629 8.001835 24 C 6.297190 9.318515 9.916056 5.618722 7.141985 25 C 4.981782 7.998138 8.977043 4.480365 6.117888 26 C 5.265521 2.375785 3.626384 2.357951 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667837 28 C 7.594248 4.079387 1.343648 4.033501 4.688280 29 C 7.840136 3.617692 2.351920 4.946946 5.164064 30 C 6.926089 2.344010 3.609401 4.797782 4.726216 31 C 5.605756 1.355196 4.068102 3.686298 3.693442 32 H 7.985887 6.939514 6.856045 4.792243 3.124365 33 H 6.789748 3.441043 5.053251 4.292462 2.136650 34 H 4.112712 4.783497 5.739077 0.977009 3.225529 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250174 10.609898 6.048348 6.842608 37 H 4.424841 8.740818 11.367629 6.583230 7.290754 38 H 6.772131 10.820234 12.685218 7.990772 8.800902 39 H 7.122530 9.759216 9.755846 5.806801 7.471026 40 H 4.925249 7.378631 7.967728 3.632116 5.621598 41 H 6.562391 4.514240 2.590502 2.247860 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133622 43 H 7.366600 2.555099 4.509434 5.767361 5.456926 44 H 4.157028 2.315206 6.148262 3.360971 2.073203 45 H 3.491421 3.841731 6.773302 2.726982 2.042216 46 H 4.211113 4.652776 5.474002 2.623819 5.181773 47 H 3.465805 4.391635 6.574593 3.942370 5.961596 48 H 4.611163 3.471377 4.882540 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434652 6.429276 0.000000 9 N 9.178088 11.261155 7.633483 0.000000 10 C 1.321678 1.358174 5.728698 9.946120 0.000000 11 C 2.204004 1.321411 5.667077 11.340669 2.086282 12 C 2.432036 3.602659 3.376794 10.053728 3.471245 13 C 3.301938 4.417502 2.973570 10.018736 4.295436 14 C 4.608445 5.901381 2.478528 10.053491 5.729354 15 C 5.741656 6.939647 3.172838 10.364797 6.787842 16 C 4.703142 6.428531 1.304543 8.894709 5.976557 17 C 6.014583 8.032200 2.306601 7.760989 7.330971 18 C 5.229331 7.360727 1.378566 6.863256 6.534608 19 C 8.242612 10.384632 6.487647 1.162970 9.095877 20 C 5.618648 7.859335 2.462813 5.393771 6.839203 21 C 6.527126 8.782888 3.732502 4.832395 7.702818 22 C 7.254017 9.505563 4.877743 3.510052 8.320535 23 C 7.185691 9.394225 5.090325 2.592351 8.158663 24 C 6.367262 8.532832 4.251914 3.511815 7.342863 25 C 5.532789 7.727653 2.870871 4.834555 6.643165 26 C 4.040224 4.387075 4.430798 11.355584 4.673324 27 C 4.418602 4.497351 5.187960 11.523990 4.802081 28 C 5.508321 5.082051 6.537528 12.838381 5.656918 29 C 6.200742 5.544848 7.212198 13.928792 6.332923 30 C 5.937996 5.451329 6.692971 13.799929 6.235313 31 C 4.926524 4.892784 5.367634 12.579616 5.455464 32 H 2.100652 2.150704 6.345836 9.643942 1.081798 33 H 3.232811 2.148434 6.164834 12.287103 3.146260 34 H 3.236933 5.018451 1.923269 8.170296 4.374824 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883012 8.920786 3.350368 7.716596 8.183117 37 H 6.890707 9.102515 4.073079 5.635881 8.091126 38 H 8.082432 10.314773 5.836247 3.491381 9.116764 39 H 6.632114 8.682446 4.892000 3.495051 7.487213 40 H 5.126873 7.214416 2.524151 5.648955 6.214545 41 H 4.205632 4.556729 4.930910 10.716224 4.600325 42 H 7.149773 6.273204 8.285407 14.930586 7.160735 43 H 6.734085 6.123878 7.453805 14.712530 7.004723 44 H 3.259347 3.960023 4.091315 10.986351 4.117526 45 H 2.515488 4.185657 2.765594 9.230700 3.745524 46 H 5.641784 6.968402 2.991346 9.638842 6.671274 47 H 6.638333 7.928667 3.469658 10.542123 7.746927 48 H 6.090851 6.953589 4.180228 11.327960 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386285 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896511 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969472 2.523073 1.504214 2.481359 17 C 7.211722 4.789066 4.819099 3.915589 4.673557 18 C 6.672460 4.387705 4.272789 3.671321 4.347498 19 C 10.377977 8.975825 8.934455 8.921990 9.263420 20 C 7.387289 5.369412 5.286383 4.934339 5.478749 21 C 8.374890 6.411896 6.531471 6.147079 6.769749 22 C 9.255031 7.492892 7.598796 7.345470 7.885332 23 C 9.259110 7.685867 7.634347 7.544826 7.934190 24 C 8.374598 6.841806 6.603044 6.599905 6.872072 25 C 7.397449 5.642485 5.347176 5.237728 5.561894 26 C 3.316197 2.517892 1.524981 2.537841 2.998738 27 C 3.735560 3.585940 2.534092 3.623080 3.665550 28 C 4.403934 4.727779 3.809470 4.770807 4.657943 29 C 4.715025 5.087901 4.353908 5.125970 5.096592 30 C 4.383789 4.399083 3.851565 4.424419 4.637558 31 C 3.688589 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221276 6.632455 7.638491 33 H 1.081084 2.861280 3.589952 4.875657 5.919127 34 H 4.381085 2.658090 1.923804 2.480357 3.077307 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130257 5.747208 5.878397 4.951789 5.672671 37 H 8.615774 6.563364 6.822471 6.313262 7.047946 38 H 10.091272 8.353768 8.560454 8.276655 8.864352 39 H 8.625384 7.299637 6.944816 7.075909 7.213844 40 H 6.849634 5.155467 4.630772 4.613398 4.789707 41 H 4.018567 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176811 6.060451 43 H 5.032421 5.080070 4.700885 5.099366 5.350147 44 H 2.725444 1.091295 2.189207 2.816849 4.227863 45 H 3.301901 1.091380 2.177689 2.730018 4.176174 46 H 6.076302 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880669 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992131 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739381 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771878 32 H 6.759466 7.926038 7.041835 8.887171 7.135287 33 H 5.733876 7.630298 7.224156 11.294907 8.086359 34 H 2.436318 4.187176 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829345 2.742439 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034054 2.686795 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768499 6.907814 42 H 7.643536 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782624 8.670870 13.633833 9.877283 44 H 3.386220 5.145625 5.014324 9.892367 6.135864 45 H 2.552526 3.923286 3.538362 8.138931 4.486229 46 H 2.767249 4.799250 4.189989 8.574630 5.085816 47 H 2.690992 4.482875 4.394824 9.432150 5.580343 48 H 3.436270 5.707382 5.404080 10.242601 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040298 9.082601 9.038866 7.930656 6.719312 27 C 8.705470 9.614346 9.370981 8.149449 7.063850 28 C 10.088790 10.997930 10.730239 9.486767 8.425426 29 C 10.851023 11.859847 11.718469 10.529486 9.386768 30 C 10.333764 11.442488 11.463917 10.369440 9.137859 31 C 8.979632 10.112096 10.194820 9.152680 7.889552 32 H 7.905824 8.355937 8.091673 7.332415 6.823940 33 H 9.102256 10.066491 10.126401 9.223666 8.166965 34 H 5.112894 6.007119 5.854244 4.737403 3.545485 35 H 6.804308 8.074511 8.404142 7.546731 6.171443 36 H 2.932482 4.252815 5.275412 5.287550 4.290682 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051277 8.676759 7.403521 6.419214 42 H 11.928312 12.926137 12.755881 11.546293 10.425414 43 H 11.064426 12.225357 12.329759 11.281033 10.016773 44 H 7.100239 8.259297 8.573396 7.796344 6.559608 45 H 5.426211 6.528709 6.830070 6.111414 4.920034 46 H 6.442877 7.429723 7.308385 6.150476 4.920325 47 H 6.778482 7.934061 8.088427 7.122534 5.810877 48 H 7.832887 8.935624 8.935812 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645130 5.637818 6.466844 7.232447 7.238914 33 H 3.156616 3.668844 4.082612 4.086028 3.621152 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104270 36 H 7.302353 8.315329 9.603055 10.032399 9.217268 37 H 8.342482 9.148853 10.519224 11.167786 10.526102 38 H 10.060721 10.638003 12.023842 12.856391 12.392941 39 H 8.154354 8.188480 9.471594 10.606719 10.588459 40 H 5.900461 6.128595 7.467391 8.477617 8.320636 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639643 5.960344 5.406271 48 H 2.666760 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495167 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005964 4.958732 0.000000 35 H 2.832798 7.123842 4.789516 3.483054 0.000000 36 H 7.857476 8.727992 8.554351 5.229404 5.206396 37 H 9.148623 8.359678 9.279029 5.640861 6.817418 38 H 11.046507 9.108839 10.906916 7.030403 8.943289 39 H 9.448895 7.389548 9.498250 5.025217 8.085038 40 H 7.131752 6.464392 7.579268 2.761432 5.629920 41 H 3.369445 5.293495 4.221866 3.170550 4.522595 42 H 3.390731 8.017070 4.853226 6.933335 6.064455 43 H 2.136241 8.028724 4.130995 6.557885 4.576312 44 H 2.806423 5.154479 2.687438 3.641699 2.564514 45 H 4.106436 4.594266 3.791861 2.555331 3.019865 46 H 4.248284 7.414984 6.252120 2.655726 3.062789 47 H 4.428777 8.594207 6.840473 3.887189 2.514401 48 H 3.065555 7.890622 5.742577 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313407 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301536 4.959275 4.305051 0.000000 40 H 4.762314 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811208 10.096627 7.340875 5.439265 42 H 11.095207 12.250933 13.928001 11.582117 9.495997 43 H 9.728922 11.173590 13.144605 11.552260 9.241159 44 H 6.036953 7.111126 9.066912 8.311484 6.116856 45 H 4.829001 5.526265 7.347019 6.683729 4.608235 46 H 5.810310 6.879189 8.455286 6.376670 4.040565 47 H 5.373038 6.965494 8.863760 7.540655 5.153440 48 H 6.703479 8.112981 9.925166 8.087685 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495124 6.394539 6.057686 4.767560 4.406540 47 H 4.897050 6.874103 5.985671 4.912789 4.822187 48 H 3.556632 5.132394 4.544118 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586252631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000014 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000064 -0.000000049 -0.000000229 2 9 0.000000200 0.000000553 0.000000331 3 9 0.000000228 0.000000897 0.000000212 4 8 0.000000055 0.000000121 -0.000000079 5 7 0.000000140 0.000000057 0.000000341 6 7 0.000000122 -0.000000080 0.000000651 7 7 0.000000019 0.000000130 0.000000804 8 7 -0.000000149 -0.000000095 -0.000000235 9 7 -0.000000446 -0.000001270 -0.000000664 10 6 0.000000217 -0.000000314 0.000000622 11 6 0.000000239 0.000000205 0.000000732 12 6 0.000000068 0.000000010 0.000000315 13 6 0.000000121 0.000000296 0.000000111 14 6 0.000000045 0.000000225 -0.000000090 15 6 0.000000026 0.000000406 -0.000000297 16 6 -0.000000026 -0.000000030 -0.000000199 17 6 -0.000000141 -0.000000365 -0.000000316 18 6 -0.000000126 -0.000000373 -0.000000270 19 6 -0.000000314 -0.000001188 -0.000000537 20 6 -0.000000198 -0.000000557 -0.000000375 21 6 -0.000000253 -0.000000777 -0.000000416 22 6 -0.000000286 -0.000000980 -0.000000476 23 6 -0.000000359 -0.000000906 -0.000000526 24 6 -0.000000308 -0.000000688 -0.000000546 25 6 -0.000000174 -0.000000564 -0.000000389 26 6 0.000000146 0.000000516 0.000000193 27 6 0.000000167 0.000000575 0.000000169 28 6 0.000000227 0.000000785 0.000000261 29 6 0.000000282 0.000000981 0.000000334 30 6 0.000000268 0.000000868 0.000000375 31 6 0.000000176 0.000000650 0.000000287 32 1 0.000000121 -0.000000254 0.000000726 33 1 0.000000265 0.000000300 0.000000760 34 1 -0.000000024 -0.000000030 0.000000019 35 1 0.000000052 0.000000357 -0.000000024 36 1 -0.000000180 -0.000000517 -0.000000339 37 1 -0.000000262 -0.000000811 -0.000000349 38 1 -0.000000345 -0.000001162 -0.000000472 39 1 -0.000000265 -0.000000684 -0.000000517 40 1 -0.000000172 -0.000000345 -0.000000417 41 1 0.000000110 0.000000480 0.000000084 42 1 0.000000331 0.000001128 0.000000410 43 1 0.000000302 0.000000978 0.000000456 44 1 0.000000126 0.000000176 0.000000369 45 1 0.000000015 -0.000000082 0.000000290 46 1 -0.000000026 0.000000372 -0.000000392 47 1 -0.000000020 0.000000435 -0.000000445 48 1 0.000000068 0.000000620 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000444 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 0.000000026 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= -1.36D-11 DEPred=-1.04D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00231 0.00246 0.00297 0.00385 0.00428 Eigenvalues --- 0.00811 0.00950 0.01346 0.01472 0.01632 Eigenvalues --- 0.01794 0.01903 0.02038 0.02067 0.02075 Eigenvalues --- 0.02129 0.02143 0.02154 0.02174 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02257 0.02264 0.02278 0.02296 0.02404 Eigenvalues --- 0.02466 0.02490 0.03100 0.04531 0.04715 Eigenvalues --- 0.04829 0.05169 0.05492 0.05561 0.05587 Eigenvalues --- 0.05736 0.06065 0.06209 0.06621 0.07261 Eigenvalues --- 0.07419 0.08432 0.08763 0.09810 0.12557 Eigenvalues --- 0.15121 0.15424 0.15816 0.15939 0.15952 Eigenvalues --- 0.15993 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16036 0.16136 0.16197 0.16971 0.18772 Eigenvalues --- 0.19268 0.19407 0.20844 0.21595 0.22045 Eigenvalues --- 0.22302 0.22559 0.22998 0.23381 0.23701 Eigenvalues --- 0.24044 0.24480 0.24645 0.24831 0.25019 Eigenvalues --- 0.25063 0.25189 0.25811 0.25961 0.26969 Eigenvalues --- 0.27284 0.28774 0.29381 0.29852 0.31143 Eigenvalues --- 0.32560 0.33680 0.34416 0.34447 0.34529 Eigenvalues --- 0.34671 0.34713 0.34820 0.34864 0.35346 Eigenvalues --- 0.35414 0.35449 0.35461 0.35494 0.35520 Eigenvalues --- 0.35719 0.35976 0.36050 0.36643 0.36826 Eigenvalues --- 0.39169 0.40638 0.41050 0.41911 0.42326 Eigenvalues --- 0.43154 0.44105 0.45273 0.45495 0.46444 Eigenvalues --- 0.46724 0.46848 0.47058 0.47514 0.47710 Eigenvalues --- 0.47978 0.48349 0.49284 0.51098 0.52329 Eigenvalues --- 0.52889 0.54105 0.54350 0.56379 0.59332 Eigenvalues --- 0.63590 0.67479 1.26132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.21280603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30837847D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 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0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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=-4.307640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977255 6.694373 2 9 0 -2.005374 10.811604 2.790465 3 9 0 2.380433 9.362868 -0.051218 4 8 0 1.084756 8.431531 4.468649 5 7 0 1.112905 11.207003 5.095352 6 7 0 2.111526 10.935105 5.962643 7 7 0 2.702780 12.624642 4.577917 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763369 4.203111 11.978395 10 6 0 3.037976 11.809914 5.611598 11 6 0 1.483548 12.211765 4.279367 12 6 0 -0.111178 10.438712 5.109425 13 6 0 -0.054417 9.196620 4.176825 14 6 0 -1.350906 8.340586 4.375885 15 6 0 -1.363103 7.114363 3.453561 16 6 0 -1.472197 7.893354 5.806944 17 6 0 -2.182722 7.278571 8.051758 18 6 0 -0.862545 7.032626 7.771373 19 6 0 2.980394 4.686029 11.266889 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109179 6.369129 10.064296 22 6 0 0.820816 5.793660 10.914438 23 6 0 2.016783 5.278589 10.393128 24 6 0 2.266412 5.349669 9.015732 25 6 0 1.326836 5.924514 8.174055 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502239 0.040651 30 6 0 -0.793884 10.863895 0.784490 31 6 0 -0.902677 10.436142 2.097903 32 1 0 3.987968 11.865146 6.126138 33 1 0 0.841863 12.607237 3.504392 34 1 0 0.914045 7.995903 5.326339 35 1 0 -2.211644 8.972411 4.139674 36 1 0 -2.732897 7.070640 8.958194 37 1 0 -1.018895 6.784582 10.485371 38 1 0 0.632238 5.747698 11.981608 39 1 0 3.191799 4.952168 8.612744 40 1 0 1.515697 5.973300 7.107554 41 1 0 1.958478 8.684680 2.413070 42 1 0 0.446205 10.817713 -0.989487 43 1 0 -1.583707 11.472968 0.358733 44 1 0 -0.939518 11.090521 4.826718 45 1 0 -0.259670 10.114531 6.140912 46 1 0 -0.479545 6.497707 3.633358 47 1 0 -2.255031 6.509364 3.635957 48 1 0 -1.366240 7.421427 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642853 4.246169 4.793263 0.000000 5 N 5.441761 3.897757 5.612009 2.845486 0.000000 6 N 5.920270 5.198734 6.221798 3.090980 1.350321 7 N 7.628553 5.352459 5.672034 4.495789 2.192064 8 N 2.556261 5.270060 7.413333 2.768833 4.376028 9 N 9.350309 12.703095 13.162340 9.025009 10.171319 10 C 7.203506 5.864367 6.203860 4.066309 2.082285 11 C 6.599075 4.043496 5.260664 3.805921 1.346386 12 C 4.088014 3.017384 5.830763 2.422731 1.445284 13 C 4.036465 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716407 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262556 17 C 1.715143 6.339951 9.530210 4.984416 5.918958 18 C 2.543650 6.355798 8.782930 4.081286 5.337500 19 C 8.190297 11.585781 12.261008 7.989887 9.170522 20 C 3.983503 7.641126 9.482817 4.759614 6.048889 21 C 4.700519 8.731538 10.839016 6.081960 7.041939 22 C 6.074957 9.958215 11.636893 6.969665 7.953072 23 C 6.765799 10.227047 11.220425 6.775630 8.001844 24 C 6.297188 9.318521 9.916065 5.618732 7.142011 25 C 4.981780 7.998144 8.977052 4.480376 6.117914 26 C 5.265519 2.375785 3.626384 2.357952 3.023887 27 C 6.424480 3.625302 2.348207 2.647751 3.667837 28 C 7.594247 4.079387 1.343648 4.033501 4.688279 29 C 7.840134 3.617692 2.351920 4.946946 5.164062 30 C 6.926085 2.344010 3.609401 4.797782 4.726214 31 C 5.605753 1.355196 4.068102 3.686298 3.693440 32 H 7.985885 6.939511 6.856040 4.792246 3.124366 33 H 6.789738 3.441040 5.053266 4.292471 2.136650 34 H 4.112712 4.783496 5.739078 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449580 7.250171 10.609899 6.048348 6.842604 37 H 4.424842 8.740803 11.367617 6.583216 7.290726 38 H 6.772132 10.820224 12.685210 7.990763 8.800885 39 H 7.122528 9.759228 9.755862 5.806817 7.471065 40 H 4.925246 7.378644 7.967745 3.632138 5.621640 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133621 43 H 7.366596 2.555099 4.509434 5.767361 5.456924 44 H 4.157019 2.315205 6.148262 3.360971 2.073203 45 H 3.491414 3.841730 6.773302 2.726983 2.042217 46 H 4.211117 4.652776 5.474005 2.623819 5.181774 47 H 3.465812 4.391634 6.574593 3.942370 5.961596 48 H 4.611166 3.471378 4.882539 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178104 11.261177 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946142 0.000000 11 C 2.204004 1.321411 5.667082 11.340685 2.086282 12 C 2.432036 3.602659 3.376795 10.053735 3.471245 13 C 3.301937 4.417505 2.973570 10.018738 4.295436 14 C 4.608445 5.901383 2.478528 10.053491 5.729355 15 C 5.741656 6.939651 3.172835 10.364791 6.787843 16 C 4.703145 6.428533 1.304543 8.894709 5.976560 17 C 6.014583 8.032196 2.306602 7.760988 7.330971 18 C 5.229335 7.360730 1.378566 6.863255 6.534613 19 C 8.242627 10.384652 6.487646 1.162970 9.095898 20 C 5.618655 7.859342 2.462813 5.393771 6.839212 21 C 6.527115 8.782876 3.732500 4.832395 7.702807 22 C 7.254010 9.505557 4.877741 3.510052 8.320530 23 C 7.185704 9.394241 5.090325 2.592351 8.158680 24 C 6.367295 8.532869 4.251916 3.511815 7.342901 25 C 5.532821 7.727687 2.870873 4.834555 6.643201 26 C 4.040221 4.387077 4.430798 11.355586 4.673322 27 C 4.418597 4.497356 5.187960 11.523993 4.802079 28 C 5.508315 5.082055 6.537528 12.838384 5.656915 29 C 6.200737 5.544850 7.212198 13.928795 6.332919 30 C 5.937992 5.451328 6.692971 13.799931 6.235309 31 C 4.926520 4.892783 5.367634 12.579618 5.455461 32 H 2.100652 2.150704 6.345844 9.643969 1.081798 33 H 3.232811 2.148434 6.164838 12.287117 3.146260 34 H 3.236936 5.018460 1.923270 8.170298 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883011 8.920782 3.350368 7.716593 8.183116 37 H 6.890679 9.102483 4.073075 5.635882 8.091096 38 H 8.082415 10.314754 5.836245 3.491381 9.116746 39 H 6.632161 8.682502 4.892002 3.495051 7.487270 40 H 5.126923 7.214470 2.524155 5.648955 6.214602 41 H 4.205628 4.556737 4.930912 10.716227 4.600324 42 H 7.149768 6.273206 8.285407 14.930589 7.160731 43 H 6.734082 6.123875 7.453804 14.712532 7.004719 44 H 3.259348 3.960021 4.091316 10.986357 4.117526 45 H 2.515490 4.185657 2.765596 9.230706 3.745526 46 H 5.641783 6.968409 2.991342 9.638834 6.671276 47 H 6.638333 7.928670 3.469655 10.542116 7.746929 48 H 6.090848 6.953592 4.180226 11.327954 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386288 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481359 17 C 7.211717 4.789062 4.819098 3.915589 4.673559 18 C 6.672460 4.387703 4.272788 3.671321 4.347498 19 C 10.377991 8.975831 8.934457 8.921989 9.263415 20 C 7.387294 5.369412 5.286383 4.934339 5.478747 21 C 8.374877 6.411884 6.531464 6.147077 6.769750 22 C 9.255023 7.492883 7.598790 7.345468 7.885331 23 C 9.259122 7.685871 7.634348 7.544825 7.934185 24 C 8.374628 6.841822 6.603053 6.599906 6.872064 25 C 7.397478 5.642502 5.347185 5.237729 5.561886 26 C 3.316201 2.517892 1.524981 2.537841 2.998739 27 C 3.735568 3.585940 2.534092 3.623080 3.665551 28 C 4.403941 4.727779 3.809470 4.770807 4.657944 29 C 4.715029 5.087900 4.353908 5.125969 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688590 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457736 5.221277 6.632457 7.638492 33 H 1.081084 2.861279 3.589957 4.875659 5.919132 34 H 4.381093 2.658091 1.923804 2.480357 3.077306 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130251 5.747203 5.878395 4.951789 5.672674 37 H 8.615743 6.563339 6.822456 6.313257 7.047949 38 H 10.091254 8.353753 8.560444 8.276652 8.864352 39 H 8.625429 7.299662 6.944831 7.075912 7.213833 40 H 6.849680 5.155496 4.630791 4.613402 4.789694 41 H 4.018576 3.824975 2.724823 3.863039 3.818562 42 H 5.547998 6.136044 5.437770 6.176810 6.060452 43 H 5.032420 5.080069 4.700885 5.099365 5.350147 44 H 2.725441 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176174 46 H 6.076308 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299710 6.767792 27 C 4.873461 7.239191 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992130 8.556429 12.919287 9.552185 30 C 5.874459 8.221715 7.968680 12.739383 9.100330 31 C 4.532892 6.859822 6.616176 11.498363 7.771877 32 H 6.759469 7.926039 7.041841 8.887196 7.135298 33 H 5.733875 7.630290 7.224155 11.294919 8.086362 34 H 2.436319 4.187175 3.172122 7.107404 3.783533 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829341 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768502 6.907815 42 H 7.643535 10.058872 9.632880 13.936944 10.622502 43 H 6.519899 8.782621 8.670867 13.633834 9.877281 44 H 3.386217 5.145619 5.014322 9.892372 6.135864 45 H 2.552526 3.923281 3.538361 8.138936 4.486230 46 H 2.767248 4.799252 4.189987 8.574622 5.085812 47 H 2.690992 4.482879 4.394824 9.432144 5.580341 48 H 3.436270 5.707384 5.404079 10.242595 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082595 9.038868 7.930664 6.719321 27 C 8.705464 9.614341 9.370983 8.149458 7.063859 28 C 10.088784 10.997925 10.730240 9.486776 8.425435 29 C 10.851016 11.859841 11.718470 10.529494 9.386776 30 C 10.333757 11.442482 11.463918 10.369447 9.137867 31 C 8.979624 10.112090 10.194821 9.152688 7.889559 32 H 7.905815 8.355933 8.091694 7.332459 6.823980 33 H 9.102242 10.066482 10.126411 9.223692 8.166991 34 H 5.112887 6.007114 5.854244 4.737412 3.545495 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932486 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257011 9.051272 8.676761 7.403531 6.419224 42 H 11.928305 12.926132 12.755882 11.546301 10.425421 43 H 11.064419 12.225351 12.329759 11.281039 10.016779 44 H 7.100227 8.259288 8.573400 7.796358 6.559623 45 H 5.426198 6.528701 6.830074 6.111431 4.920053 46 H 6.442877 7.429721 7.308379 6.150465 4.920314 47 H 6.778486 7.934063 8.088421 7.122521 5.810865 48 H 7.832887 8.935622 8.935807 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645127 5.637814 6.466839 7.232442 7.238909 33 H 3.156624 3.668857 4.082626 4.086037 3.621157 34 H 3.196447 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302352 8.315329 9.603055 10.032398 9.217266 37 H 8.342468 9.148840 10.519211 11.167773 10.526088 38 H 10.060712 10.637994 12.023833 12.856381 12.392932 39 H 8.154368 8.188496 9.471609 10.606733 10.588472 40 H 5.900477 6.128613 7.467407 8.477631 8.320650 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051195 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654302 4.734723 5.439767 5.222878 47 H 4.008387 4.727612 5.639643 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495163 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435994 5.005969 4.958740 0.000000 35 H 2.832796 7.123843 4.789515 3.483055 0.000000 36 H 7.857474 8.727992 8.554342 5.229403 5.206397 37 H 9.148608 8.359649 9.278998 5.640848 6.817413 38 H 11.046497 9.108822 10.906897 7.030394 8.943286 39 H 9.448908 7.389612 9.498292 5.025231 8.085042 40 H 7.131767 6.464453 7.579310 2.761455 5.629924 41 H 3.369445 5.293493 4.221880 3.170551 4.522595 42 H 3.390731 8.017064 4.853235 6.933336 6.064453 43 H 2.136240 8.028719 4.130997 6.557886 4.576310 44 H 2.806422 5.154479 2.687432 3.641699 2.564513 45 H 4.106436 4.594268 3.791859 2.555332 3.019867 46 H 4.248286 7.414986 6.252128 2.655724 3.062789 47 H 4.428776 8.594209 6.840476 3.887188 2.514401 48 H 3.065556 7.890621 5.742583 3.750282 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313418 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811196 10.096618 7.340892 5.439284 42 H 11.095206 12.250920 13.927992 11.582131 9.496011 43 H 9.728919 11.173576 13.144595 11.552273 9.241171 44 H 6.036948 7.111102 9.066897 8.311507 6.116881 45 H 4.828996 5.526239 7.347004 6.683755 4.608266 46 H 5.810312 6.879192 8.455286 6.376656 4.040548 47 H 5.373043 6.965504 8.863766 7.540638 5.153420 48 H 6.703482 8.112983 9.925166 8.087675 5.702432 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199675 6.085394 1.772528 0.000000 46 H 3.495127 6.394541 6.057687 4.767559 4.406539 47 H 4.897051 6.874102 5.985670 4.912788 4.822188 48 H 3.556631 5.132394 4.544119 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583917718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2447 2232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000075 -0.000000109 -0.000000164 2 9 0.000000193 0.000000586 0.000000294 3 9 0.000000240 0.000000884 0.000000220 4 8 0.000000035 0.000000162 -0.000000042 5 7 0.000000121 0.000000054 0.000000599 6 7 0.000000065 -0.000000170 0.000000436 7 7 0.000000283 0.000000101 0.000000746 8 7 -0.000000064 -0.000000152 -0.000000261 9 7 -0.000000384 -0.000001311 -0.000000610 10 6 0.000000054 -0.000000166 0.000000739 11 6 0.000000160 0.000000075 0.000000692 12 6 0.000000152 0.000000110 0.000000301 13 6 0.000000070 0.000000276 0.000000110 14 6 0.000000019 0.000000206 -0.000000103 15 6 -0.000000000 0.000000446 -0.000000300 16 6 -0.000000035 0.000000014 -0.000000154 17 6 -0.000000160 -0.000000333 -0.000000355 18 6 -0.000000151 -0.000000361 -0.000000276 19 6 -0.000000551 -0.000001018 -0.000000754 20 6 -0.000000209 -0.000000545 -0.000000417 21 6 -0.000000244 -0.000000824 -0.000000356 22 6 -0.000000200 -0.000001047 -0.000000502 23 6 -0.000000250 -0.000000980 -0.000000442 24 6 -0.000000261 -0.000000714 -0.000000350 25 6 -0.000000180 -0.000000514 -0.000000421 26 6 0.000000183 0.000000466 0.000000185 27 6 0.000000158 0.000000574 0.000000175 28 6 0.000000194 0.000000831 0.000000231 29 6 0.000000303 0.000000940 0.000000356 30 6 0.000000254 0.000000874 0.000000396 31 6 0.000000170 0.000000660 0.000000264 32 1 0.000000122 -0.000000265 0.000000715 33 1 0.000000236 0.000000343 0.000000733 34 1 -0.000000030 -0.000000013 -0.000000035 35 1 0.000000087 0.000000345 0.000000001 36 1 -0.000000200 -0.000000484 -0.000000373 37 1 -0.000000268 -0.000000850 -0.000000358 38 1 -0.000000371 -0.000001169 -0.000000515 39 1 -0.000000279 -0.000000641 -0.000000532 40 1 -0.000000156 -0.000000326 -0.000000410 41 1 0.000000113 0.000000466 0.000000096 42 1 0.000000329 0.000001136 0.000000411 43 1 0.000000311 0.000000983 0.000000446 44 1 0.000000131 0.000000154 0.000000437 45 1 0.000000049 -0.000000081 0.000000249 46 1 -0.000000010 0.000000357 -0.000000385 47 1 -0.000000016 0.000000421 -0.000000457 48 1 0.000000061 0.000000608 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001311 RMS 0.000000444 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 0.000000035 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= 1.27D-11 DEPred=-4.31D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00210 0.00244 0.00309 0.00382 0.00490 Eigenvalues --- 0.00813 0.00946 0.01344 0.01480 0.01633 Eigenvalues --- 0.01795 0.01903 0.02037 0.02068 0.02074 Eigenvalues --- 0.02129 0.02142 0.02154 0.02174 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02262 0.02284 0.02294 0.02404 Eigenvalues --- 0.02464 0.02489 0.03098 0.04535 0.04715 Eigenvalues --- 0.04850 0.05169 0.05495 0.05558 0.05571 Eigenvalues --- 0.05658 0.06031 0.06241 0.06610 0.07129 Eigenvalues --- 0.07441 0.08434 0.08780 0.09800 0.12582 Eigenvalues --- 0.15133 0.15432 0.15799 0.15939 0.15961 Eigenvalues --- 0.15993 0.16002 0.16004 0.16014 0.16020 Eigenvalues --- 0.16035 0.16133 0.16203 0.16998 0.18747 Eigenvalues --- 0.19282 0.19478 0.20890 0.21601 0.22039 Eigenvalues --- 0.22174 0.22522 0.23001 0.23393 0.23702 Eigenvalues --- 0.24043 0.24511 0.24650 0.24833 0.25020 Eigenvalues --- 0.25064 0.25193 0.25815 0.25973 0.26997 Eigenvalues --- 0.27308 0.28784 0.29382 0.29862 0.31152 Eigenvalues --- 0.32562 0.33686 0.34425 0.34447 0.34530 Eigenvalues --- 0.34681 0.34716 0.34822 0.34872 0.35346 Eigenvalues --- 0.35414 0.35447 0.35461 0.35495 0.35521 Eigenvalues --- 0.35719 0.35977 0.36053 0.36658 0.36839 Eigenvalues --- 0.39154 0.40666 0.40977 0.41857 0.42338 Eigenvalues --- 0.43165 0.44114 0.45289 0.45548 0.46480 Eigenvalues --- 0.46724 0.46846 0.47097 0.47507 0.47704 Eigenvalues --- 0.47975 0.48350 0.49343 0.51090 0.52388 Eigenvalues --- 0.52838 0.54139 0.54311 0.56352 0.59341 Eigenvalues --- 0.63623 0.67561 1.26112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.39755954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09605861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 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0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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=-9.723558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977251 6.694373 2 9 0 -2.005373 10.811613 2.790467 3 9 0 2.380424 9.362857 -0.051223 4 8 0 1.084752 8.431529 4.468647 5 7 0 1.112913 11.206998 5.095351 6 7 0 2.111530 10.935099 5.962646 7 7 0 2.702800 12.624621 4.577908 8 7 0 -0.487057 7.380680 6.491409 9 7 0 3.763376 4.203128 11.978398 10 6 0 3.037987 11.809899 5.611598 11 6 0 1.483565 12.211750 4.279359 12 6 0 -0.111174 10.438713 5.109425 13 6 0 -0.054419 9.196621 4.176825 14 6 0 -1.350910 8.340591 4.375887 15 6 0 -1.363113 7.114369 3.453562 16 6 0 -1.472200 7.893357 5.806947 17 6 0 -2.182726 7.278566 8.051757 18 6 0 -0.862548 7.032626 7.771373 19 6 0 2.980399 4.686042 11.266891 20 6 0 0.125102 6.437946 8.682746 21 6 0 -0.109198 6.369093 10.064292 22 6 0 0.820799 5.793628 10.914435 23 6 0 2.016786 5.278598 10.393130 24 6 0 2.266432 5.349714 9.015739 25 6 0 1.326854 5.924555 8.174062 26 6 0 0.065209 9.648515 2.725257 27 6 0 1.182085 9.293442 1.967004 28 6 0 1.293240 9.720932 0.652484 29 6 0 0.324968 10.502237 0.040649 30 6 0 -0.793885 10.863898 0.784490 31 6 0 -0.902678 10.436146 2.097904 32 1 0 3.987978 11.865128 6.126140 33 1 0 0.841886 12.607221 3.504379 34 1 0 0.914041 7.995903 5.326338 35 1 0 -2.211646 8.972419 4.139680 36 1 0 -2.732902 7.070633 8.958192 37 1 0 -1.018931 6.784512 10.485365 38 1 0 0.632206 5.747637 11.981601 39 1 0 3.191834 4.952245 8.612756 40 1 0 1.515729 5.973369 7.107565 41 1 0 1.958470 8.684672 2.413066 42 1 0 0.446201 10.817711 -0.989488 43 1 0 -1.583706 11.472975 0.358734 44 1 0 -0.939512 11.090526 4.826721 45 1 0 -0.259665 10.114533 6.140912 46 1 0 -0.479557 6.497711 3.633356 47 1 0 -2.255042 6.509372 3.635961 48 1 0 -1.366253 7.421434 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441770 3.897759 5.612010 2.845483 0.000000 6 N 5.920275 5.198736 6.221806 3.090981 1.350321 7 N 7.628563 5.352461 5.672027 4.495780 2.192064 8 N 2.556261 5.270062 7.413332 2.768832 4.376024 9 N 9.350310 12.703094 13.162337 9.025007 10.171307 10 C 7.203513 5.864369 6.203865 4.066306 2.082285 11 C 6.599087 4.043498 5.260654 3.805910 1.346386 12 C 4.088023 3.017384 5.830764 2.422730 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847953 3.007960 5.879386 2.439124 3.847641 15 C 3.716401 3.810749 5.599401 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935759 4.262557 17 C 1.715142 6.339956 9.530209 4.984418 5.918965 18 C 2.543650 6.355802 8.782930 4.081288 5.337501 19 C 8.190297 11.585780 12.261006 7.989885 9.170511 20 C 3.983503 7.641128 9.482816 4.759615 6.048887 21 C 4.700519 8.731551 10.839026 6.081974 7.041964 22 C 6.074956 9.958226 11.636901 6.969675 7.953090 23 C 6.765800 10.227048 11.220424 6.775630 8.001836 24 C 6.297190 9.318512 9.916053 5.618719 7.141976 25 C 4.981783 7.998135 8.977039 4.480361 6.117878 26 C 5.265522 2.375785 3.626384 2.357951 3.023888 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594247 4.079387 1.343648 4.033501 4.688281 29 C 7.840136 3.617692 2.351920 4.946945 5.164064 30 C 6.926089 2.344009 3.609401 4.797782 4.726216 31 C 5.605757 1.355196 4.068102 3.686298 3.693442 32 H 7.985891 6.939514 6.856048 4.792244 3.124365 33 H 6.789752 3.441041 5.053246 4.292459 2.136650 34 H 4.112713 4.783497 5.739076 0.977009 3.225529 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048350 6.842612 37 H 4.424841 8.740827 11.367636 6.583239 7.290774 38 H 6.772131 10.820241 12.685225 7.990779 8.800917 39 H 7.122530 9.759210 9.755839 5.806793 7.471009 40 H 4.925251 7.378624 7.967720 3.632104 5.621578 41 H 6.562391 4.514240 2.590502 2.247860 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133622 43 H 7.366601 2.555099 4.509434 5.767361 5.456926 44 H 4.157030 2.315206 6.148264 3.360971 2.073204 45 H 3.491425 3.841731 6.773302 2.726981 2.042216 46 H 4.211111 4.652776 5.474000 2.623820 5.181773 47 H 3.465802 4.391636 6.574591 3.942370 5.961596 48 H 4.611161 3.471377 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434652 6.429276 0.000000 9 N 9.178088 11.261155 7.633483 0.000000 10 C 1.321678 1.358174 5.728698 9.946120 0.000000 11 C 2.204004 1.321411 5.667077 11.340669 2.086282 12 C 2.432035 3.602659 3.376794 10.053728 3.471244 13 C 3.301939 4.417501 2.973570 10.018736 4.295436 14 C 4.608445 5.901381 2.478528 10.053492 5.729354 15 C 5.741657 6.939646 3.172839 10.364797 6.787842 16 C 4.703143 6.428532 1.304543 8.894709 5.976558 17 C 6.014587 8.032204 2.306601 7.760989 7.330975 18 C 5.229334 7.360729 1.378566 6.863256 6.534611 19 C 8.242612 10.384632 6.487646 1.162970 9.095878 20 C 5.618650 7.859337 2.462813 5.393771 6.839206 21 C 6.527139 8.782902 3.732503 4.832394 7.702832 22 C 7.254028 9.505575 4.877744 3.510052 8.320548 23 C 7.185692 9.394226 5.090325 2.592351 8.158664 24 C 6.367252 8.532821 4.251914 3.511815 7.342851 25 C 5.532778 7.727641 2.870870 4.834555 6.643152 26 C 4.040225 4.387074 4.430798 11.355584 4.673324 27 C 4.418604 4.497349 5.187960 11.523991 4.802082 28 C 5.508323 5.082049 6.537528 12.838382 5.656919 29 C 6.200743 5.544846 7.212198 13.928793 6.332923 30 C 5.937996 5.451328 6.692972 13.799929 6.235313 31 C 4.926524 4.892783 5.367635 12.579616 5.455464 32 H 2.100652 2.150704 6.345836 9.643942 1.081798 33 H 3.232811 2.148434 6.164833 12.287102 3.146260 34 H 3.236934 5.018450 1.923269 8.170297 4.374824 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883016 8.920792 3.350368 7.716596 8.183122 37 H 6.890729 9.102538 4.073082 5.635880 8.091149 38 H 8.082449 10.314792 5.836248 3.491381 9.116784 39 H 6.632095 8.682425 4.891998 3.495051 7.487191 40 H 5.126850 7.214392 2.524148 5.648954 6.214521 41 H 4.205635 4.556728 4.930910 10.716225 4.600327 42 H 7.149774 6.273203 8.285407 14.930587 7.160735 43 H 6.734085 6.123876 7.453805 14.712530 7.004723 44 H 3.259346 3.960024 4.091315 10.986350 4.117526 45 H 2.515487 4.185657 2.765593 9.230699 3.745523 46 H 5.641785 6.968401 2.991347 9.638843 6.671274 47 H 6.638334 7.928666 3.469658 10.542123 7.746927 48 H 6.090852 6.953587 4.180229 11.327961 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211726 4.789069 4.819100 3.915589 4.673556 18 C 6.672462 4.387706 4.272789 3.671321 4.347498 19 C 10.377977 8.975825 8.934455 8.921990 9.263421 20 C 7.387291 5.369413 5.286384 4.934340 5.478750 21 C 8.374903 6.411905 6.531477 6.147081 6.769748 22 C 9.255042 7.492899 7.598800 7.345471 7.885331 23 C 9.259111 7.685867 7.634347 7.544826 7.934190 24 C 8.374588 6.841799 6.603040 6.599904 6.872075 25 C 7.397439 5.642477 5.347171 5.237727 5.561897 26 C 3.316194 2.517892 1.524981 2.537841 2.998738 27 C 3.735558 3.585940 2.534092 3.623079 3.665549 28 C 4.403932 4.727780 3.809470 4.770807 4.657942 29 C 4.715023 5.087901 4.353908 5.125970 5.096591 30 C 4.383787 4.399083 3.851565 4.424419 4.637557 31 C 3.688587 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632456 7.638492 33 H 1.081084 2.861280 3.589950 4.875655 5.919124 34 H 4.381084 2.658090 1.923804 2.480357 3.077308 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130262 5.747211 5.878398 4.951788 5.672669 37 H 8.615795 6.563379 6.822480 6.313265 7.047944 38 H 10.091289 8.353779 8.560460 8.276657 8.864350 39 H 8.625365 7.299625 6.944809 7.075908 7.213848 40 H 6.849612 5.155451 4.630762 4.613396 4.789712 41 H 4.018565 3.824975 2.724823 3.863037 3.818560 42 H 5.547993 6.136045 5.437770 6.176810 6.060451 43 H 5.032419 5.080070 4.700885 5.099367 5.350147 44 H 2.725445 1.091295 2.189207 2.816849 4.227863 45 H 3.301902 1.091380 2.177689 2.730018 4.176174 46 H 6.076300 4.224451 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453139 2.424959 25 C 4.161024 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239192 6.556105 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221718 7.968682 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498361 7.771878 32 H 6.759467 7.926042 7.041837 8.887171 7.135290 33 H 5.733876 7.630301 7.224158 11.294906 8.086361 34 H 2.436318 4.187177 3.172124 7.107403 3.783535 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829347 2.742436 2.729792 4.583558 2.162950 38 H 6.867241 5.070627 4.648817 2.674286 3.408243 39 H 6.186753 5.883229 4.633996 2.675818 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768500 6.907815 42 H 7.643535 10.058873 9.632881 13.936942 10.622503 43 H 6.519902 8.782625 8.670870 13.633833 9.877283 44 H 3.386220 5.145627 5.014325 9.892366 6.135865 45 H 2.552527 3.923290 3.538364 8.138930 4.486230 46 H 2.767249 4.799249 4.189989 8.574631 5.085816 47 H 2.690991 4.482872 4.394823 9.432151 5.580343 48 H 3.436270 5.707381 5.404080 10.242602 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040303 9.082605 9.038867 7.930652 6.719308 27 C 8.705475 9.614351 9.370982 8.149446 7.063846 28 C 10.088795 10.997934 10.730240 9.486764 8.425422 29 C 10.851027 11.859851 11.718469 10.529483 9.386765 30 C 10.333769 11.442492 11.463918 10.369437 9.137856 31 C 8.979637 10.112100 10.194820 9.152677 7.889548 32 H 7.905839 8.355951 8.091674 7.332403 6.823927 33 H 9.102267 10.066500 10.126401 9.223656 8.166956 34 H 5.112899 6.007124 5.854245 4.737400 3.545480 35 H 6.804309 8.074512 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275413 5.287553 4.290685 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257022 9.051281 8.676760 7.403518 6.419210 42 H 11.928316 12.926141 12.755882 11.546290 10.425410 43 H 11.064431 12.225361 12.329759 11.281030 10.016770 44 H 7.100246 8.259303 8.573396 7.796337 6.559601 45 H 5.426220 6.528716 6.830070 6.111407 4.920026 46 H 6.442876 7.429722 7.308386 6.150480 4.920329 47 H 6.778478 7.934058 8.088428 7.122538 5.810882 48 H 7.832887 8.935624 8.935813 7.822519 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645130 5.637820 6.466846 7.232448 7.238915 33 H 3.156613 3.668840 4.082608 4.086023 3.621148 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104271 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342491 9.148861 10.519232 11.167794 10.526111 38 H 10.060728 10.638009 12.023848 12.856397 12.392948 39 H 8.154347 8.188473 9.471587 10.606712 10.588453 40 H 5.900452 6.128586 7.467382 8.477609 8.320629 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988566 4.928003 4.985125 4.051197 45 H 3.462574 4.491585 5.717454 6.140466 5.434905 46 H 3.324001 3.654298 4.734719 5.439764 5.222876 47 H 4.008387 4.727611 5.639641 5.960343 5.406271 48 H 2.666760 3.192206 3.928295 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495167 0.000000 33 H 3.120136 4.161997 0.000000 34 H 4.435994 5.005964 4.958730 0.000000 35 H 2.832798 7.123842 4.789515 3.483054 0.000000 36 H 7.857477 8.727997 8.554355 5.229405 5.206395 37 H 9.148631 8.359703 9.279049 5.640870 6.817421 38 H 11.046514 9.108860 10.906932 7.030410 8.943291 39 H 9.448889 7.389524 9.498233 5.025210 8.085036 40 H 7.131745 6.464367 7.579249 2.761420 5.629917 41 H 3.369445 5.293498 4.221862 3.170550 4.522595 42 H 3.390731 8.017071 4.853221 6.933335 6.064455 43 H 2.136241 8.028724 4.130992 6.557885 4.576313 44 H 2.806424 5.154478 2.687440 3.641699 2.564514 45 H 4.106437 4.594265 3.791862 2.555330 3.019866 46 H 4.248284 7.414985 6.252117 2.655726 3.062789 47 H 4.428777 8.594208 6.840471 3.887189 2.514401 48 H 3.065555 7.890623 5.742574 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313400 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301539 4.959275 4.305050 0.000000 40 H 4.762318 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811216 10.096633 7.340868 5.439255 42 H 11.095207 12.250941 13.928008 11.582110 9.495989 43 H 9.728922 11.173599 13.144611 11.552254 9.241152 44 H 6.036956 7.111140 9.066922 8.311472 6.116842 45 H 4.829005 5.526282 7.347031 6.683717 4.608219 46 H 5.810308 6.879186 8.455283 6.376676 4.040572 47 H 5.373035 6.965487 8.863755 7.540663 5.153450 48 H 6.703477 8.112980 9.925165 8.087688 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985225 4.530360 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495123 6.394538 6.057686 4.767560 4.406540 47 H 4.897049 6.874102 5.985672 4.912790 4.822188 48 H 3.556630 5.132393 4.544118 4.416971 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586056682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000018 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2461 2214. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000063 -0.000000050 -0.000000182 2 9 0.000000193 0.000000547 0.000000346 3 9 0.000000234 0.000000899 0.000000200 4 8 0.000000103 0.000000116 -0.000000158 5 7 0.000000077 -0.000000087 0.000000366 6 7 0.000000101 0.000000034 0.000000673 7 7 0.000000123 0.000000118 0.000000963 8 7 -0.000000167 -0.000000031 -0.000000335 9 7 -0.000000496 -0.000001231 -0.000000710 10 6 0.000000265 -0.000000305 0.000000475 11 6 0.000000232 0.000000207 0.000000769 12 6 0.000000103 -0.000000008 0.000000302 13 6 0.000000073 0.000000356 0.000000096 14 6 0.000000064 0.000000207 -0.000000095 15 6 0.000000025 0.000000406 -0.000000284 16 6 0.000000049 -0.000000093 -0.000000167 17 6 -0.000000212 -0.000000356 -0.000000321 18 6 -0.000000152 -0.000000370 -0.000000255 19 6 -0.000000165 -0.000001291 -0.000000404 20 6 -0.000000178 -0.000000570 -0.000000320 21 6 -0.000000289 -0.000000756 -0.000000445 22 6 -0.000000332 -0.000000957 -0.000000485 23 6 -0.000000394 -0.000000888 -0.000000510 24 6 -0.000000311 -0.000000674 -0.000000620 25 6 -0.000000190 -0.000000552 -0.000000433 26 6 0.000000148 0.000000516 0.000000198 27 6 0.000000171 0.000000577 0.000000159 28 6 0.000000198 0.000000787 0.000000287 29 6 0.000000305 0.000000983 0.000000327 30 6 0.000000278 0.000000865 0.000000364 31 6 0.000000175 0.000000641 0.000000292 32 1 0.000000093 -0.000000256 0.000000717 33 1 0.000000217 0.000000325 0.000000703 34 1 -0.000000045 -0.000000070 0.000000115 35 1 0.000000049 0.000000370 -0.000000030 36 1 -0.000000159 -0.000000525 -0.000000346 37 1 -0.000000251 -0.000000808 -0.000000353 38 1 -0.000000341 -0.000001162 -0.000000446 39 1 -0.000000240 -0.000000701 -0.000000523 40 1 -0.000000177 -0.000000349 -0.000000420 41 1 0.000000110 0.000000484 0.000000083 42 1 0.000000331 0.000001125 0.000000413 43 1 0.000000293 0.000000979 0.000000458 44 1 0.000000117 0.000000187 0.000000346 45 1 0.000000010 -0.000000072 0.000000292 46 1 -0.000000027 0.000000376 -0.000000395 47 1 -0.000000021 0.000000435 -0.000000445 48 1 0.000000071 0.000000625 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001291 RMS 0.000000447 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 0.000000039 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= 1.09D-11 DEPred=-9.72D-12 R=-1.12D+00 Trust test=-1.12D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 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 --- 0.00225 0.00245 0.00296 0.00384 0.00436 Eigenvalues --- 0.00811 0.00949 0.01344 0.01472 0.01633 Eigenvalues --- 0.01794 0.01903 0.02038 0.02067 0.02074 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02257 0.02263 0.02281 0.02295 0.02404 Eigenvalues --- 0.02466 0.02490 0.03100 0.04532 0.04717 Eigenvalues --- 0.04836 0.05168 0.05491 0.05560 0.05589 Eigenvalues --- 0.05752 0.06055 0.06218 0.06623 0.07274 Eigenvalues --- 0.07452 0.08429 0.08766 0.09814 0.12567 Eigenvalues --- 0.15130 0.15417 0.15803 0.15938 0.15951 Eigenvalues --- 0.15993 0.16002 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16134 0.16194 0.16972 0.18743 Eigenvalues --- 0.19266 0.19401 0.20889 0.21595 0.22043 Eigenvalues --- 0.22304 0.22562 0.23005 0.23384 0.23705 Eigenvalues --- 0.24042 0.24467 0.24644 0.24834 0.25014 Eigenvalues --- 0.25064 0.25193 0.25810 0.25980 0.26975 Eigenvalues --- 0.27293 0.28728 0.29384 0.29877 0.31170 Eigenvalues --- 0.32571 0.33656 0.34419 0.34447 0.34528 Eigenvalues --- 0.34667 0.34710 0.34817 0.34859 0.35347 Eigenvalues --- 0.35414 0.35445 0.35461 0.35494 0.35522 Eigenvalues --- 0.35718 0.35977 0.36059 0.36637 0.36780 Eigenvalues --- 0.39177 0.40634 0.41055 0.41893 0.42332 Eigenvalues --- 0.43157 0.44084 0.45292 0.45509 0.46451 Eigenvalues --- 0.46738 0.46853 0.47030 0.47505 0.47684 Eigenvalues --- 0.47977 0.48380 0.49266 0.51068 0.52402 Eigenvalues --- 0.52841 0.54133 0.54358 0.56352 0.59327 Eigenvalues --- 0.63720 0.67477 1.26164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.44965259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25113798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15930 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 -0.00000 0.00000 -0.00000 -0.00000 0.03941 D14 -1.56875 -0.00000 0.00000 0.00001 0.00001 -1.56874 D15 2.56797 -0.00000 0.00000 0.00001 0.00001 2.56798 D16 0.52849 0.00000 0.00000 0.00001 0.00001 0.52850 D17 1.53701 0.00000 0.00000 0.00001 0.00001 1.53702 D18 -0.60946 0.00000 0.00000 0.00001 0.00001 -0.60945 D19 -2.64894 0.00000 0.00000 0.00001 0.00001 -2.64893 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91560 0.00000 0.00000 0.00000 0.00000 0.91560 D31 3.03150 0.00000 0.00000 0.00000 0.00000 3.03150 D32 -1.13779 -0.00000 0.00000 0.00000 0.00000 -1.13779 D33 3.04616 0.00000 0.00000 -0.00000 -0.00000 3.04616 D34 -1.12112 0.00000 0.00000 -0.00000 -0.00000 -1.12112 D35 0.99278 -0.00000 0.00000 -0.00000 -0.00000 0.99278 D36 -1.14974 -0.00000 0.00000 -0.00000 -0.00000 -1.14974 D37 0.96616 -0.00000 0.00000 -0.00000 -0.00000 0.96616 D38 3.08006 -0.00000 0.00000 -0.00000 -0.00000 3.08006 D39 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05278 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 -0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 0.00000 0.00000 -1.03440 D44 1.02945 -0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D50 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11171 -0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 -0.00000 0.00000 0.00000 0.00000 1.00634 D55 3.10183 -0.00000 0.00000 0.00000 0.00000 3.10183 D56 -1.09024 0.00000 0.00000 0.00000 0.00000 -1.09024 D57 -1.13356 0.00000 0.00000 0.00000 0.00000 -1.13356 D58 0.96193 0.00000 0.00000 0.00000 0.00000 0.96193 D59 3.05305 0.00000 0.00000 0.00000 0.00000 3.05305 D60 3.08506 -0.00000 0.00000 0.00000 0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 0.00000 0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 0.00000 0.00000 0.98848 D63 2.36089 -0.00000 0.00000 -0.00001 -0.00001 2.36089 D64 -0.80861 -0.00000 0.00000 -0.00000 -0.00000 -0.80861 D65 -1.77172 -0.00000 0.00000 -0.00001 -0.00001 -1.77172 D66 1.34197 -0.00000 0.00000 -0.00000 -0.00000 1.34196 D67 0.30060 -0.00000 0.00000 -0.00001 -0.00001 0.30059 D68 -2.86890 0.00000 0.00000 -0.00000 -0.00000 -2.86891 D69 -0.01284 0.00000 0.00000 -0.00000 -0.00000 -0.01284 D70 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D71 3.10298 -0.00000 0.00000 -0.00000 -0.00000 3.10298 D72 -0.02294 -0.00000 0.00000 -0.00000 -0.00000 -0.02294 D73 2.86894 -0.00000 0.00000 -0.00003 -0.00003 2.86891 D74 -0.27438 -0.00000 0.00000 -0.00003 -0.00003 -0.27441 D75 -0.28913 -0.00000 0.00000 -0.00003 -0.00003 -0.28916 D76 2.85074 -0.00000 0.00000 -0.00003 -0.00003 2.85071 D77 3.12914 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 -0.00000 0.00000 -0.00000 -0.00000 -0.03177 D79 -0.01076 0.00000 0.00000 -0.00000 -0.00000 -0.01076 D80 3.11153 -0.00000 0.00000 -0.00000 -0.00000 3.11152 D81 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D84 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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=-8.173625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977252 6.694372 2 9 0 -2.005374 10.811605 2.790466 3 9 0 2.380432 9.362867 -0.051219 4 8 0 1.084756 8.431530 4.468649 5 7 0 1.112906 11.207001 5.095353 6 7 0 2.111527 10.935103 5.962644 7 7 0 2.702784 12.624639 4.577918 8 7 0 -0.487055 7.380676 6.491406 9 7 0 3.763371 4.203116 11.978395 10 6 0 3.037978 11.809910 5.611599 11 6 0 1.483551 12.211763 4.279368 12 6 0 -0.111177 10.438712 5.109424 13 6 0 -0.054417 9.196620 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363105 7.114364 3.453561 16 6 0 -1.472198 7.893354 5.806944 17 6 0 -2.182723 7.278569 8.051757 18 6 0 -0.862546 7.032626 7.771372 19 6 0 2.980396 4.686033 11.266889 20 6 0 0.125103 6.437945 8.682745 21 6 0 -0.109182 6.369126 10.064295 22 6 0 0.820814 5.793657 10.914438 23 6 0 2.016784 5.278592 10.393129 24 6 0 2.266414 5.349675 9.015733 25 6 0 1.326838 5.924519 8.174055 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182090 9.293447 1.967006 28 6 0 1.293245 9.720937 0.652487 29 6 0 0.324971 10.502239 0.040650 30 6 0 -0.793884 10.863895 0.784490 31 6 0 -0.902677 10.436142 2.097903 32 1 0 3.987970 11.865141 6.126139 33 1 0 0.841867 12.607236 3.504393 34 1 0 0.914044 7.995903 5.326339 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732898 7.070636 8.958192 37 1 0 -1.018900 6.784574 10.485370 38 1 0 0.632235 5.747692 11.981607 39 1 0 3.191803 4.952178 8.612746 40 1 0 1.515700 5.973308 7.107555 41 1 0 1.958477 8.684679 2.413069 42 1 0 0.446204 10.817713 -0.989487 43 1 0 -1.583707 11.472970 0.358733 44 1 0 -0.939516 11.090522 4.826718 45 1 0 -0.259670 10.114531 6.140912 46 1 0 -0.479547 6.497708 3.633357 47 1 0 -2.255033 6.509366 3.635957 48 1 0 -1.366242 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441763 3.897758 5.612010 2.845486 0.000000 6 N 5.920271 5.198734 6.221799 3.090980 1.350321 7 N 7.628555 5.352460 5.672035 4.495789 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376026 9 N 9.350309 12.703094 13.162339 9.025008 10.171315 10 C 7.203508 5.864368 6.203862 4.066308 2.082285 11 C 6.599078 4.043497 5.260665 3.805920 1.346386 12 C 4.088016 3.017383 5.830763 2.422731 1.445284 13 C 4.036466 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810747 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262556 17 C 1.715143 6.339951 9.530210 4.984416 5.918960 18 C 2.543650 6.355798 8.782930 4.081286 5.337499 19 C 8.190297 11.585779 12.261007 7.989886 9.170518 20 C 3.983503 7.641125 9.482816 4.759614 6.048887 21 C 4.700519 8.731538 10.839017 6.081961 7.041940 22 C 6.074956 9.958216 11.636893 6.969665 7.953072 23 C 6.765799 10.227046 11.220425 6.775630 8.001841 24 C 6.297188 9.318519 9.916064 5.618730 7.142005 25 C 4.981780 7.998143 8.977051 4.480374 6.117908 26 C 5.265520 2.375785 3.626384 2.357952 3.023888 27 C 6.424481 3.625302 2.348207 2.647752 3.667837 28 C 7.594247 4.079387 1.343648 4.033501 4.688280 29 C 7.840134 3.617692 2.351920 4.946946 5.164063 30 C 6.926086 2.344010 3.609401 4.797782 4.726215 31 C 5.605754 1.355196 4.068102 3.686298 3.693441 32 H 7.985887 6.939512 6.856042 4.792245 3.124366 33 H 6.789742 3.441041 5.053265 4.292470 2.136650 34 H 4.112712 4.783496 5.739078 0.977009 3.225532 35 H 2.843150 2.290315 6.229222 3.356639 4.118173 36 H 2.449580 7.250172 10.609899 6.048348 6.842606 37 H 4.424842 8.740804 11.367619 6.583218 7.290730 38 H 6.772132 10.820225 12.685211 7.990764 8.800886 39 H 7.122528 9.759225 9.755859 5.806813 7.471056 40 H 4.925247 7.378641 7.967742 3.632134 5.621632 41 H 6.562392 4.514240 2.590502 2.247862 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133622 43 H 7.366596 2.555099 4.509434 5.767361 5.456925 44 H 4.157023 2.315204 6.148261 3.360971 2.073203 45 H 3.491417 3.841729 6.773302 2.726983 2.042217 46 H 4.211115 4.652776 5.474004 2.623819 5.181774 47 H 3.465809 4.391634 6.574593 3.942370 5.961596 48 H 4.611165 3.471377 4.882539 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434655 6.429281 0.000000 9 N 9.178099 11.261170 7.633483 0.000000 10 C 1.321678 1.358174 5.728703 9.946135 0.000000 11 C 2.204004 1.321411 5.667081 11.340681 2.086282 12 C 2.432036 3.602659 3.376794 10.053732 3.471245 13 C 3.301937 4.417505 2.973570 10.018737 4.295436 14 C 4.608445 5.901383 2.478528 10.053491 5.729355 15 C 5.741655 6.939651 3.172836 10.364792 6.787843 16 C 4.703144 6.428533 1.304543 8.894709 5.976559 17 C 6.014584 8.032198 2.306602 7.760988 7.330972 18 C 5.229334 7.360729 1.378566 6.863255 6.534611 19 C 8.242622 10.384646 6.487646 1.162970 9.095891 20 C 5.618653 7.859340 2.462813 5.393770 6.839209 21 C 6.527115 8.782877 3.732500 4.832395 7.702807 22 C 7.254010 9.505556 4.877741 3.510052 8.320529 23 C 7.185700 9.394236 5.090325 2.592351 8.158675 24 C 6.367287 8.532861 4.251916 3.511815 7.342892 25 C 5.532814 7.727680 2.870873 4.834555 6.643193 26 C 4.040221 4.387078 4.430798 11.355585 4.673322 27 C 4.418598 4.497356 5.187960 11.523992 4.802079 28 C 5.508317 5.082056 6.537528 12.838383 5.656916 29 C 6.200739 5.544851 7.212197 13.928794 6.332921 30 C 5.937993 5.451330 6.692970 13.799930 6.235310 31 C 4.926521 4.892785 5.367633 12.579617 5.455462 32 H 2.100652 2.150704 6.345841 9.643961 1.081798 33 H 3.232811 2.148434 6.164837 12.287113 3.146260 34 H 3.236935 5.018458 1.923269 8.170297 4.374828 35 H 5.085782 6.138601 3.322419 10.949545 6.146258 36 H 6.883013 8.920784 3.350368 7.716593 8.183117 37 H 6.890683 9.102487 4.073075 5.635882 8.091100 38 H 8.082416 10.314755 5.836245 3.491381 9.116747 39 H 6.632151 8.682490 4.892002 3.495051 7.487258 40 H 5.126913 7.214460 2.524154 5.648955 6.214590 41 H 4.205628 4.556736 4.930911 10.716227 4.600325 42 H 7.149770 6.273208 8.285407 14.930588 7.160733 43 H 6.734083 6.123877 7.453804 14.712531 7.004720 44 H 3.259348 3.960021 4.091315 10.986355 4.117526 45 H 2.515491 4.185657 2.765595 9.230704 3.745526 46 H 5.641783 6.968408 2.991343 9.638837 6.671276 47 H 6.638333 7.928670 3.469656 10.542118 7.746928 48 H 6.090848 6.953592 4.180227 11.327956 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386288 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481358 17 C 7.211719 4.789064 4.819098 3.915589 4.673558 18 C 6.672460 4.387703 4.272788 3.671321 4.347498 19 C 10.377987 8.975829 8.934456 8.921989 9.263416 20 C 7.387292 5.369412 5.286382 4.934339 5.478748 21 C 8.374878 6.411885 6.531465 6.147077 6.769750 22 C 9.255023 7.492884 7.598790 7.345468 7.885332 23 C 9.259118 7.685869 7.634347 7.544825 7.934186 24 C 8.374621 6.841818 6.603051 6.599906 6.872066 25 C 7.397472 5.642498 5.347183 5.237729 5.561888 26 C 3.316201 2.517892 1.524981 2.537841 2.998739 27 C 3.735568 3.585940 2.534092 3.623080 3.665550 28 C 4.403941 4.727779 3.809470 4.770807 4.657943 29 C 4.715030 5.087900 4.353908 5.125969 5.096592 30 C 4.383791 4.399083 3.851565 4.424418 4.637557 31 C 3.688591 3.113798 2.564737 3.127533 3.617183 32 H 3.130947 4.457737 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589957 4.875659 5.919132 34 H 4.381092 2.658091 1.923804 2.480358 3.077307 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130254 5.747205 5.878396 4.951789 5.672673 37 H 8.615747 6.563343 6.822458 6.313257 7.047949 38 H 10.091256 8.353755 8.560445 8.276652 8.864353 39 H 8.625420 7.299657 6.944828 7.075911 7.213836 40 H 6.849671 5.155491 4.630787 4.613401 4.789697 41 H 4.018576 3.824975 2.724823 3.863039 3.818562 42 H 5.547999 6.136044 5.437770 6.176810 6.060451 43 H 5.032421 5.080069 4.700884 5.099365 5.350146 44 H 2.725441 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176174 46 H 6.076308 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909044 11.868542 8.753722 29 C 6.579228 8.992130 8.556428 12.919287 9.552185 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771877 32 H 6.759469 7.926040 7.041839 8.887188 7.135295 33 H 5.733875 7.630293 7.224155 11.294915 8.086361 34 H 2.436319 4.187176 3.172122 7.107403 3.783533 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768501 6.907815 42 H 7.643535 10.058872 9.632879 13.936943 10.622502 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386219 5.145622 5.014323 9.892370 6.135865 45 H 2.552526 3.923283 3.538361 8.138935 4.486230 46 H 2.767248 4.799251 4.189987 8.574624 5.085813 47 H 2.690992 4.482878 4.394824 9.432146 5.580342 48 H 3.436270 5.707384 5.404079 10.242596 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930662 6.719319 27 C 8.705465 9.614342 9.370982 8.149456 7.063858 28 C 10.088785 10.997925 10.730240 9.486774 8.425433 29 C 10.851017 11.859842 11.718469 10.529493 9.386775 30 C 10.333758 11.442482 11.463917 10.369446 9.137865 31 C 8.979625 10.112090 10.194820 9.152686 7.889557 32 H 7.905815 8.355931 8.091687 7.332449 6.823971 33 H 9.102243 10.066482 10.126408 9.223687 8.166986 34 H 5.112888 6.007114 5.854244 4.737410 3.545493 35 H 6.804306 8.074509 8.404142 7.546733 6.171445 36 H 2.932485 4.252816 5.275410 5.287546 4.290678 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676761 7.403529 6.419222 42 H 11.928306 12.926132 12.755882 11.546299 10.425420 43 H 11.064419 12.225351 12.329758 11.281038 10.016778 44 H 7.100229 8.259290 8.573399 7.796355 6.559620 45 H 5.426200 6.528702 6.830073 6.111428 4.920049 46 H 6.442877 7.429722 7.308381 6.150468 4.920317 47 H 6.778486 7.934063 8.088423 7.122524 5.810868 48 H 7.832887 8.935623 8.935808 7.822511 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645128 5.637815 6.466841 7.232444 7.238911 33 H 3.156624 3.668856 4.082625 4.086038 3.621158 34 H 3.196447 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603055 10.032398 9.217266 37 H 8.342470 9.148842 10.519213 11.167774 10.526090 38 H 10.060713 10.637995 12.023834 12.856383 12.392933 39 H 8.154366 8.188493 9.471606 10.606730 10.588470 40 H 5.900474 6.128610 7.467404 8.477629 8.320647 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491585 5.717454 6.140465 5.434904 46 H 3.324003 3.654301 4.734722 5.439766 5.222877 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192206 3.928296 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495164 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005967 4.958739 0.000000 35 H 2.832796 7.123843 4.789516 3.483055 0.000000 36 H 7.857475 8.727993 8.554345 5.229404 5.206397 37 H 9.148610 8.359653 9.279003 5.640850 6.817413 38 H 11.046498 9.108822 10.906899 7.030396 8.943286 39 H 9.448905 7.389598 9.498283 5.025228 8.085041 40 H 7.131764 6.464440 7.579303 2.761451 5.629923 41 H 3.369445 5.293493 4.221878 3.170551 4.522595 42 H 3.390731 8.017066 4.853236 6.933336 6.064453 43 H 2.136240 8.028721 4.130998 6.557885 4.576310 44 H 2.806421 5.154479 2.687432 3.641699 2.564513 45 H 4.106436 4.594268 3.791859 2.555332 3.019866 46 H 4.248285 7.414986 6.252128 2.655725 3.062789 47 H 4.428775 8.594209 6.840477 3.887188 2.514401 48 H 3.065555 7.890621 5.742583 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313416 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762308 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811198 10.096620 7.340889 5.439281 42 H 11.095206 12.250922 13.927994 11.582128 9.496008 43 H 9.728919 11.173577 13.144596 11.552270 9.241169 44 H 6.036951 7.111106 9.066900 8.311502 6.116877 45 H 4.828998 5.526243 7.347006 6.683751 4.608261 46 H 5.810310 6.879192 8.455286 6.376660 4.040552 47 H 5.373041 6.965502 8.863765 7.540642 5.153424 48 H 6.703481 8.112983 9.925167 8.087677 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085394 1.772528 0.000000 46 H 3.495127 6.394541 6.057686 4.767559 4.406540 47 H 4.897051 6.874102 5.985669 4.912788 4.822187 48 H 3.556631 5.132393 4.544118 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584296493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000017 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2218. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1353 736. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000152 -0.000000097 -0.000000161 2 9 0.000000180 0.000000597 0.000000287 3 9 0.000000250 0.000000881 0.000000216 4 8 0.000000017 0.000000158 -0.000000019 5 7 0.000000278 0.000000063 0.000000715 6 7 -0.000000044 -0.000000155 0.000000299 7 7 0.000000385 0.000000191 0.000000686 8 7 -0.000000125 -0.000000164 -0.000000203 9 7 -0.000000421 -0.000001288 -0.000000645 10 6 0.000000001 -0.000000246 0.000000848 11 6 -0.000000028 -0.000000035 0.000000672 12 6 0.000000202 0.000000182 0.000000323 13 6 0.000000069 0.000000267 0.000000100 14 6 0.000000004 0.000000200 -0.000000124 15 6 -0.000000001 0.000000451 -0.000000304 16 6 0.000000080 -0.000000010 -0.000000107 17 6 -0.000000115 -0.000000338 -0.000000345 18 6 -0.000000094 -0.000000351 -0.000000362 19 6 -0.000000327 -0.000001155 -0.000000551 20 6 -0.000000228 -0.000000542 -0.000000410 21 6 -0.000000260 -0.000000808 -0.000000431 22 6 -0.000000343 -0.000000984 -0.000000453 23 6 -0.000000323 -0.000000939 -0.000000510 24 6 -0.000000239 -0.000000701 -0.000000504 25 6 -0.000000252 -0.000000472 -0.000000437 26 6 0.000000186 0.000000461 0.000000186 27 6 0.000000144 0.000000578 0.000000190 28 6 0.000000189 0.000000835 0.000000233 29 6 0.000000296 0.000000941 0.000000359 30 6 0.000000244 0.000000877 0.000000406 31 6 0.000000206 0.000000644 0.000000245 32 1 0.000000153 -0.000000252 0.000000721 33 1 0.000000249 0.000000360 0.000000729 34 1 -0.000000029 -0.000000000 -0.000000063 35 1 0.000000087 0.000000340 0.000000006 36 1 -0.000000210 -0.000000483 -0.000000372 37 1 -0.000000253 -0.000000863 -0.000000351 38 1 -0.000000358 -0.000001181 -0.000000479 39 1 -0.000000247 -0.000000660 -0.000000524 40 1 -0.000000147 -0.000000335 -0.000000382 41 1 0.000000113 0.000000465 0.000000094 42 1 0.000000329 0.000001137 0.000000409 43 1 0.000000313 0.000000983 0.000000443 44 1 0.000000135 0.000000139 0.000000451 45 1 0.000000049 -0.000000074 0.000000223 46 1 -0.000000010 0.000000357 -0.000000384 47 1 -0.000000017 0.000000419 -0.000000459 48 1 0.000000060 0.000000604 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000446 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 0.000000040 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= 1.82D-12 DEPred=-8.17D-12 R=-2.23D-01 Trust test=-2.23D-01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -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 --- 0.00203 0.00244 0.00310 0.00383 0.00504 Eigenvalues --- 0.00813 0.00946 0.01341 0.01481 0.01634 Eigenvalues --- 0.01795 0.01903 0.02038 0.02068 0.02074 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02257 0.02262 0.02287 0.02293 0.02404 Eigenvalues --- 0.02464 0.02490 0.03100 0.04535 0.04715 Eigenvalues --- 0.04856 0.05166 0.05492 0.05558 0.05567 Eigenvalues --- 0.05654 0.06022 0.06259 0.06611 0.07148 Eigenvalues --- 0.07477 0.08433 0.08786 0.09801 0.12595 Eigenvalues --- 0.15139 0.15425 0.15808 0.15937 0.15966 Eigenvalues --- 0.15992 0.16001 0.16004 0.16014 0.16019 Eigenvalues --- 0.16037 0.16132 0.16199 0.17001 0.18716 Eigenvalues --- 0.19278 0.19487 0.20917 0.21601 0.22038 Eigenvalues --- 0.22163 0.22524 0.23005 0.23393 0.23703 Eigenvalues --- 0.24046 0.24523 0.24632 0.24836 0.25009 Eigenvalues --- 0.25064 0.25198 0.25814 0.25998 0.27004 Eigenvalues --- 0.27326 0.28798 0.29390 0.29903 0.31186 Eigenvalues --- 0.32572 0.33662 0.34424 0.34448 0.34529 Eigenvalues --- 0.34675 0.34707 0.34820 0.34866 0.35346 Eigenvalues --- 0.35414 0.35447 0.35461 0.35494 0.35523 Eigenvalues --- 0.35719 0.35978 0.36059 0.36642 0.36803 Eigenvalues --- 0.39165 0.40672 0.41087 0.41925 0.42335 Eigenvalues --- 0.43155 0.44113 0.45273 0.45487 0.46431 Eigenvalues --- 0.46720 0.46840 0.47118 0.47498 0.47702 Eigenvalues --- 0.47972 0.48355 0.49322 0.51071 0.52496 Eigenvalues --- 0.52680 0.54142 0.54293 0.56310 0.59349 Eigenvalues --- 0.63842 0.67509 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.79718277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03398938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15930 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.26254 0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94039 0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 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0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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=-1.113530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977250 6.694373 2 9 0 -2.005373 10.811614 2.790467 3 9 0 2.380422 9.362854 -0.051224 4 8 0 1.084752 8.431530 4.468647 5 7 0 1.112914 11.206997 5.095351 6 7 0 2.111529 10.935098 5.962649 7 7 0 2.702805 12.624616 4.577909 8 7 0 -0.487057 7.380681 6.491409 9 7 0 3.763377 4.203130 11.978398 10 6 0 3.037988 11.809896 5.611601 11 6 0 1.483570 12.211747 4.279357 12 6 0 -0.111174 10.438714 5.109424 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350911 8.340592 4.375888 15 6 0 -1.363115 7.114370 3.453563 16 6 0 -1.472200 7.893358 5.806947 17 6 0 -2.182726 7.278565 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980401 4.686044 11.266891 20 6 0 0.125102 6.437946 8.682746 21 6 0 -0.109201 6.369087 10.064291 22 6 0 0.820796 5.793622 10.914434 23 6 0 2.016787 5.278599 10.393131 24 6 0 2.266436 5.349722 9.015740 25 6 0 1.326857 5.924562 8.174063 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182083 9.293441 1.967004 28 6 0 1.293238 9.720931 0.652483 29 6 0 0.324966 10.502236 0.040648 30 6 0 -0.793886 10.863898 0.784490 31 6 0 -0.902679 10.436146 2.097903 32 1 0 3.987978 11.865125 6.126145 33 1 0 0.841894 12.607217 3.504375 34 1 0 0.914041 7.995904 5.326338 35 1 0 -2.211647 8.972420 4.139680 36 1 0 -2.732902 7.070633 8.958191 37 1 0 -1.018937 6.784500 10.485364 38 1 0 0.632201 5.747625 11.981599 39 1 0 3.191841 4.952259 8.612757 40 1 0 1.515735 5.973381 7.107566 41 1 0 1.958469 8.684671 2.413066 42 1 0 0.446199 10.817709 -0.989490 43 1 0 -1.583707 11.472975 0.358734 44 1 0 -0.939510 11.090528 4.826719 45 1 0 -0.259666 10.114534 6.140911 46 1 0 -0.479559 6.497711 3.633356 47 1 0 -2.255044 6.509374 3.635962 48 1 0 -1.366255 7.421435 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441771 3.897760 5.612012 2.845482 0.000000 6 N 5.920274 5.198737 6.221810 3.090981 1.350320 7 N 7.628564 5.352464 5.672027 4.495776 2.192064 8 N 2.556261 5.270062 7.413332 2.768832 4.376023 9 N 9.350310 12.703095 13.162337 9.025008 10.171305 10 C 7.203512 5.864371 6.203869 4.066304 2.082285 11 C 6.599089 4.043500 5.260653 3.805907 1.346386 12 C 4.088024 3.017384 5.830764 2.422730 1.445284 13 C 4.036469 2.887283 4.881852 1.402939 2.499594 14 C 2.847953 3.007960 5.879386 2.439124 3.847640 15 C 3.716400 3.810749 5.599400 2.959283 5.057251 16 C 1.738193 4.230797 7.163817 2.935759 4.262556 17 C 1.715142 6.339957 9.530209 4.984418 5.918966 18 C 2.543650 6.355803 8.782929 4.081288 5.337501 19 C 8.190298 11.585781 12.261005 7.989886 9.170509 20 C 3.983503 7.641129 9.482816 4.759615 6.048886 21 C 4.700518 8.731554 10.839027 6.081976 7.041967 22 C 6.074956 9.958229 11.636903 6.969677 7.953093 23 C 6.765800 10.227048 11.220424 6.775630 8.001834 24 C 6.297191 9.318511 9.916051 5.618716 7.141970 25 C 4.981783 7.998133 8.977037 4.480358 6.117872 26 C 5.265522 2.375785 3.626384 2.357951 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594247 4.079387 1.343648 4.033500 4.688282 29 C 7.840136 3.617692 2.351920 4.946945 5.164066 30 C 6.926090 2.344009 3.609401 4.797781 4.726217 31 C 5.605758 1.355196 4.068102 3.686298 3.693443 32 H 7.985889 6.939516 6.856054 4.792243 3.124365 33 H 6.789756 3.441044 5.053241 4.292454 2.136650 34 H 4.112713 4.783497 5.739076 0.977009 3.225527 35 H 2.843150 2.290319 6.229223 3.356639 4.118173 36 H 2.449578 7.250177 10.609898 6.048350 6.842613 37 H 4.424840 8.740832 11.367639 6.583243 7.290782 38 H 6.772130 10.820244 12.685227 7.990782 8.800922 39 H 7.122531 9.759208 9.755835 5.806789 7.470999 40 H 4.925252 7.378621 7.967715 3.632098 5.621566 41 H 6.562391 4.514240 2.590502 2.247860 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133624 43 H 7.366601 2.555099 4.509434 5.767361 5.456927 44 H 4.157034 2.315206 6.148263 3.360971 2.073204 45 H 3.491426 3.841730 6.773302 2.726982 2.042216 46 H 4.211110 4.652777 5.473999 2.623820 5.181773 47 H 3.465800 4.391636 6.574590 3.942371 5.961596 48 H 4.611160 3.471377 4.882537 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429273 0.000000 9 N 9.178085 11.261149 7.633484 0.000000 10 C 1.321678 1.358174 5.728695 9.946114 0.000000 11 C 2.204004 1.321411 5.667075 11.340665 2.086282 12 C 2.432035 3.602659 3.376794 10.053729 3.471244 13 C 3.301939 4.417500 2.973570 10.018737 4.295436 14 C 4.608445 5.901380 2.478529 10.053492 5.729353 15 C 5.741657 6.939645 3.172839 10.364798 6.787842 16 C 4.703141 6.428531 1.304543 8.894710 5.976556 17 C 6.014585 8.032204 2.306601 7.760990 7.330973 18 C 5.229331 7.360727 1.378566 6.863256 6.534608 19 C 8.242609 10.384626 6.487647 1.162970 9.095872 20 C 5.618647 7.859334 2.462813 5.393771 6.839202 21 C 6.527141 8.782905 3.732504 4.832395 7.702834 22 C 7.254030 9.505577 4.877744 3.510052 8.320548 23 C 7.185689 9.394221 5.090326 2.592351 8.158658 24 C 6.367244 8.532810 4.251913 3.511815 7.342840 25 C 5.532769 7.727631 2.870870 4.834555 6.643141 26 C 4.040228 4.387074 4.430798 11.355585 4.673326 27 C 4.418607 4.497349 5.187959 11.523991 4.802085 28 C 5.508327 5.082051 6.537528 12.838382 5.656923 29 C 6.200747 5.544849 7.212198 13.928793 6.332928 30 C 5.937999 5.451331 6.692972 13.799930 6.235317 31 C 4.926526 4.892785 5.367635 12.579617 5.455467 32 H 2.100652 2.150704 6.345832 9.643934 1.081798 33 H 3.232811 2.148434 6.164833 12.287099 3.146260 34 H 3.236933 5.018446 1.923269 8.170297 4.374822 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883014 8.920792 3.350368 7.716597 8.183120 37 H 6.890735 9.102546 4.073083 5.635881 8.091156 38 H 8.082453 10.314797 5.836249 3.491381 9.116787 39 H 6.632083 8.682409 4.891998 3.495051 7.487175 40 H 5.126836 7.214376 2.524147 5.648954 6.214505 41 H 4.205638 4.556726 4.930909 10.716225 4.600329 42 H 7.149779 6.273206 8.285407 14.930587 7.160741 43 H 6.734088 6.123880 7.453806 14.712531 7.004727 44 H 3.259346 3.960025 4.091317 10.986351 4.117526 45 H 2.515485 4.185657 2.765594 9.230700 3.745523 46 H 5.641785 6.968399 2.991347 9.638845 6.671274 47 H 6.638333 7.928665 3.469659 10.542125 7.746927 48 H 6.090852 6.953587 4.180229 11.327962 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386282 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211727 4.789071 4.819101 3.915589 4.673555 18 C 6.672461 4.387707 4.272790 3.671321 4.347498 19 C 10.377973 8.975826 8.934456 8.921991 9.263422 20 C 7.387290 5.369414 5.286384 4.934340 5.478750 21 C 8.374906 6.411909 6.531479 6.147082 6.769747 22 C 9.255044 7.492903 7.598802 7.345472 7.885331 23 C 9.259108 7.685868 7.634348 7.544826 7.934191 24 C 8.374580 6.841796 6.603039 6.599904 6.872076 25 C 7.397431 5.642474 5.347169 5.237727 5.561898 26 C 3.316194 2.517892 1.524981 2.537841 2.998738 27 C 3.735556 3.585940 2.534092 3.623079 3.665548 28 C 4.403931 4.727780 3.809470 4.770807 4.657941 29 C 4.715024 5.087901 4.353908 5.125970 5.096591 30 C 4.383789 4.399083 3.851565 4.424419 4.637557 31 C 3.688589 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632455 7.638492 33 H 1.081084 2.861280 3.589948 4.875655 5.919123 34 H 4.381081 2.658090 1.923804 2.480357 3.077308 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130264 5.747212 5.878399 4.951788 5.672668 37 H 8.615803 6.563387 6.822485 6.313266 7.047943 38 H 10.091295 8.353785 8.560464 8.276658 8.864349 39 H 8.625353 7.299620 6.944806 7.075907 7.213850 40 H 6.849599 5.155444 4.630758 4.613395 4.789715 41 H 4.018562 3.824975 2.724823 3.863037 3.818559 42 H 5.547994 6.136045 5.437770 6.176810 6.060450 43 H 5.032422 5.080070 4.700885 5.099367 5.350147 44 H 2.725446 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177688 2.730017 4.176174 46 H 6.076298 4.224451 2.785717 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241902 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722939 3.029348 2.503056 3.718134 1.402963 22 C 5.979394 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270924 1.429381 2.801423 24 C 5.544713 4.944163 3.764459 2.453140 2.424959 25 C 4.161024 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299709 6.767794 27 C 4.873461 7.239191 6.556105 10.533279 7.373755 28 C 6.128308 8.532100 7.909045 11.868541 8.753722 29 C 6.579229 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221719 7.968683 12.739382 9.100332 31 C 4.532895 6.859826 6.616179 11.498362 7.771879 32 H 6.759464 7.926039 7.041833 8.887164 7.135284 33 H 5.733876 7.630304 7.224158 11.294904 8.086360 34 H 2.436318 4.187177 3.172124 7.107404 3.783535 35 H 2.119182 4.263135 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829347 2.742435 2.729792 4.583558 2.162950 38 H 6.867241 5.070627 4.648817 2.674286 3.408243 39 H 6.186753 5.883230 4.633996 2.675818 3.408380 40 H 3.782285 4.034057 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768500 6.907814 42 H 7.643535 10.058873 9.632881 13.936942 10.622503 43 H 6.519902 8.782625 8.670871 13.633834 9.877284 44 H 3.386222 5.145631 5.014328 9.892367 6.135867 45 H 2.552527 3.923291 3.538365 8.138931 4.486231 46 H 2.767248 4.799248 4.189988 8.574632 5.085816 47 H 2.690991 4.482871 4.394823 9.432152 5.580343 48 H 3.436270 5.707380 5.404080 10.242602 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040305 9.082607 9.038867 7.930650 6.719306 27 C 8.705477 9.614352 9.370982 8.149443 7.063844 28 C 10.088797 10.997936 10.730240 9.486762 8.425420 29 C 10.851029 11.859853 11.718469 10.529481 9.386763 30 C 10.333772 11.442494 11.463918 10.369435 9.137854 31 C 8.979639 10.112103 10.194821 9.152676 7.889546 32 H 7.905840 8.355950 8.091667 7.332390 6.823915 33 H 9.102272 10.066504 10.126399 9.223649 8.166949 34 H 5.112902 6.007126 5.854245 4.737398 3.545478 35 H 6.804310 8.074513 8.404142 7.546729 6.171442 36 H 2.932479 4.252813 5.275413 5.287554 4.290686 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257024 9.051283 8.676760 7.403515 6.419207 42 H 11.928318 12.926143 12.755882 11.546288 10.425408 43 H 11.064434 12.225363 12.329760 11.281028 10.016768 44 H 7.100252 8.259308 8.573398 7.796335 6.559599 45 H 5.426226 6.528721 6.830071 6.111405 4.920023 46 H 6.442875 7.429721 7.308387 6.150481 4.920330 47 H 6.778476 7.934056 8.088428 7.122541 5.810885 48 H 7.832886 8.935623 8.935813 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645133 5.637824 6.466851 7.232454 7.238920 33 H 3.156610 3.668835 4.082603 4.086021 3.621148 34 H 3.196446 3.611174 4.996441 5.879389 5.636558 35 H 2.764375 4.042398 5.000503 5.057352 4.104271 36 H 7.302355 8.315329 9.603055 10.032399 9.217269 37 H 8.342495 9.148865 10.519235 11.167798 10.526115 38 H 10.060731 10.638012 12.023851 12.856400 12.392951 39 H 8.154344 8.188469 9.471583 10.606709 10.588450 40 H 5.900447 6.128581 7.467378 8.477605 8.320625 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988566 4.928003 4.985124 4.051196 45 H 3.462574 4.491585 5.717454 6.140466 5.434905 46 H 3.324001 3.654298 4.734718 5.439764 5.222876 47 H 4.008387 4.727610 5.639641 5.960342 5.406270 48 H 2.666760 3.192205 3.928294 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495170 0.000000 33 H 3.120136 4.161997 0.000000 34 H 4.435994 5.005962 4.958726 0.000000 35 H 2.832799 7.123842 4.789517 3.483054 0.000000 36 H 7.857478 8.727993 8.554358 5.229406 5.206395 37 H 9.148636 8.359708 9.279058 5.640873 6.817422 38 H 11.046517 9.108863 10.906938 7.030412 8.943292 39 H 9.448886 7.389505 9.498221 5.025207 8.085035 40 H 7.131741 6.464349 7.579237 2.761414 5.629916 41 H 3.369445 5.293501 4.221856 3.170549 4.522595 42 H 3.390731 8.017078 4.853219 6.933335 6.064456 43 H 2.136241 8.028729 4.130993 6.557885 4.576313 44 H 2.806423 5.154478 2.687441 3.641699 2.564515 45 H 4.106436 4.594264 3.791863 2.555330 3.019864 46 H 4.248284 7.414985 6.252115 2.655727 3.062789 47 H 4.428777 8.594207 6.840471 3.887189 2.514401 48 H 3.065555 7.890624 5.742572 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313397 0.000000 38 H 4.713307 2.457659 0.000000 39 H 6.301541 4.959275 4.305051 0.000000 40 H 4.762320 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811219 10.096636 7.340864 5.439250 42 H 11.095207 12.250945 13.928011 11.582107 9.495985 43 H 9.728923 11.173603 13.144614 11.552251 9.241148 44 H 6.036959 7.111149 9.066929 8.311468 6.116836 45 H 4.829006 5.526290 7.347037 6.683712 4.608212 46 H 5.810307 6.879184 8.455282 6.376678 4.040576 47 H 5.373033 6.965483 8.863753 7.540666 5.153455 48 H 6.703476 8.112979 9.925165 8.087690 5.702449 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772527 0.000000 46 H 3.495122 6.394538 6.057685 4.767561 4.406540 47 H 4.897048 6.874101 5.985671 4.912791 4.822187 48 H 3.556630 5.132393 4.544118 4.416971 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586205008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000021 -0.000006 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3142. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3165 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000033 -0.000000053 -0.000000164 2 9 0.000000210 0.000000539 0.000000344 3 9 0.000000233 0.000000902 0.000000197 4 8 0.000000115 0.000000116 -0.000000216 5 7 0.000000047 -0.000000053 0.000000293 6 7 0.000000131 0.000000019 0.000000789 7 7 0.000000010 0.000000103 0.000000967 8 7 -0.000000157 -0.000000025 -0.000000334 9 7 -0.000000480 -0.000001238 -0.000000694 10 6 0.000000311 -0.000000309 0.000000402 11 6 0.000000308 0.000000261 0.000000768 12 6 0.000000095 -0.000000043 0.000000276 13 6 0.000000086 0.000000359 0.000000097 14 6 0.000000075 0.000000173 -0.000000099 15 6 0.000000016 0.000000415 -0.000000273 16 6 -0.000000007 -0.000000078 -0.000000227 17 6 -0.000000208 -0.000000353 -0.000000354 18 6 -0.000000155 -0.000000396 -0.000000151 19 6 -0.000000222 -0.000001261 -0.000000462 20 6 -0.000000169 -0.000000565 -0.000000347 21 6 -0.000000267 -0.000000761 -0.000000465 22 6 -0.000000289 -0.000000975 -0.000000496 23 6 -0.000000411 -0.000000876 -0.000000518 24 6 -0.000000332 -0.000000669 -0.000000599 25 6 -0.000000190 -0.000000565 -0.000000382 26 6 0.000000163 0.000000521 0.000000194 27 6 0.000000184 0.000000570 0.000000154 28 6 0.000000191 0.000000785 0.000000288 29 6 0.000000329 0.000000984 0.000000317 30 6 0.000000269 0.000000867 0.000000376 31 6 0.000000125 0.000000652 0.000000293 32 1 0.000000085 -0.000000260 0.000000716 33 1 0.000000238 0.000000307 0.000000738 34 1 -0.000000052 -0.000000088 0.000000171 35 1 0.000000055 0.000000386 -0.000000029 36 1 -0.000000160 -0.000000532 -0.000000342 37 1 -0.000000256 -0.000000801 -0.000000343 38 1 -0.000000336 -0.000001159 -0.000000456 39 1 -0.000000252 -0.000000701 -0.000000514 40 1 -0.000000171 -0.000000356 -0.000000432 41 1 0.000000104 0.000000487 0.000000085 42 1 0.000000333 0.000001124 0.000000413 43 1 0.000000292 0.000000979 0.000000458 44 1 0.000000111 0.000000190 0.000000340 45 1 -0.000000002 -0.000000067 0.000000320 46 1 -0.000000019 0.000000378 -0.000000394 47 1 -0.000000017 0.000000436 -0.000000446 48 1 0.000000072 0.000000630 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000448 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 0.000000046 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= -1.05D-11 DEPred=-1.11D-11 R= 9.39D-01 Trust test= 9.39D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -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 --- 0.00224 0.00247 0.00295 0.00386 0.00441 Eigenvalues --- 0.00811 0.00950 0.01341 0.01473 0.01634 Eigenvalues --- 0.01795 0.01903 0.02038 0.02067 0.02073 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02257 0.02263 0.02284 0.02295 0.02404 Eigenvalues --- 0.02467 0.02490 0.03100 0.04532 0.04715 Eigenvalues --- 0.04839 0.05165 0.05487 0.05559 0.05589 Eigenvalues --- 0.05757 0.06054 0.06232 0.06624 0.07285 Eigenvalues --- 0.07466 0.08428 0.08767 0.09813 0.12573 Eigenvalues --- 0.15135 0.15402 0.15815 0.15936 0.15949 Eigenvalues --- 0.15992 0.16001 0.16004 0.16014 0.16018 Eigenvalues --- 0.16037 0.16133 0.16187 0.16966 0.18718 Eigenvalues --- 0.19262 0.19392 0.20903 0.21592 0.22043 Eigenvalues --- 0.22305 0.22570 0.23007 0.23384 0.23704 Eigenvalues --- 0.24043 0.24466 0.24629 0.24837 0.25002 Eigenvalues --- 0.25063 0.25197 0.25809 0.26005 0.26978 Eigenvalues --- 0.27301 0.28721 0.29386 0.29931 0.31198 Eigenvalues --- 0.32588 0.33623 0.34405 0.34447 0.34526 Eigenvalues --- 0.34646 0.34705 0.34812 0.34860 0.35347 Eigenvalues --- 0.35414 0.35449 0.35461 0.35494 0.35522 Eigenvalues --- 0.35718 0.35978 0.36062 0.36591 0.36777 Eigenvalues --- 0.39193 0.40646 0.41099 0.41950 0.42329 Eigenvalues --- 0.43161 0.44068 0.45290 0.45504 0.46443 Eigenvalues --- 0.46730 0.46843 0.47032 0.47493 0.47667 Eigenvalues --- 0.47973 0.48387 0.49227 0.51058 0.52422 Eigenvalues --- 0.52817 0.54128 0.54354 0.56325 0.59321 Eigenvalues --- 0.63842 0.67380 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.66482211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23795019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -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 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.248815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977251 6.694371 2 9 0 -2.005374 10.811605 2.790466 3 9 0 2.380431 9.362867 -0.051219 4 8 0 1.084756 8.431530 4.468648 5 7 0 1.112907 11.207001 5.095353 6 7 0 2.111528 10.935102 5.962642 7 7 0 2.702783 12.624640 4.577918 8 7 0 -0.487055 7.380676 6.491406 9 7 0 3.763370 4.203116 11.978396 10 6 0 3.037979 11.809910 5.611598 11 6 0 1.483550 12.211764 4.279369 12 6 0 -0.111176 10.438711 5.109425 13 6 0 -0.054417 9.196620 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363105 7.114364 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278567 8.051756 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109182 6.369127 10.064295 22 6 0 0.820814 5.793658 10.914438 23 6 0 2.016784 5.278592 10.393129 24 6 0 2.266414 5.349675 9.015733 25 6 0 1.326838 5.924518 8.174056 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182090 9.293447 1.967006 28 6 0 1.293245 9.720938 0.652486 29 6 0 0.324970 10.502239 0.040651 30 6 0 -0.793884 10.863896 0.784491 31 6 0 -0.902677 10.436143 2.097903 32 1 0 3.987971 11.865141 6.126137 33 1 0 0.841866 12.607238 3.504395 34 1 0 0.914045 7.995902 5.326339 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732899 7.070634 8.958191 37 1 0 -1.018899 6.784576 10.485370 38 1 0 0.632235 5.747694 11.981608 39 1 0 3.191803 4.952177 8.612747 40 1 0 1.515700 5.973307 7.107555 41 1 0 1.958477 8.684679 2.413069 42 1 0 0.446204 10.817713 -0.989487 43 1 0 -1.583707 11.472970 0.358734 44 1 0 -0.939516 11.090521 4.826718 45 1 0 -0.259669 10.114531 6.140912 46 1 0 -0.479548 6.497708 3.633357 47 1 0 -2.255033 6.509366 3.635957 48 1 0 -1.366242 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441764 3.897757 5.612010 2.845486 0.000000 6 N 5.920273 5.198734 6.221797 3.090979 1.350321 7 N 7.628556 5.352459 5.672036 4.495790 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376026 9 N 9.350309 12.703094 13.162340 9.025008 10.171315 10 C 7.203510 5.864367 6.203861 4.066308 2.082285 11 C 6.599079 4.043497 5.260666 3.805921 1.346386 12 C 4.088017 3.017383 5.830763 2.422731 1.445284 13 C 4.036466 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810747 5.599402 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984417 5.918961 18 C 2.543650 6.355798 8.782930 4.081286 5.337500 19 C 8.190297 11.585779 12.261008 7.989886 9.170518 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731537 10.839017 6.081961 7.041940 22 C 6.074956 9.958215 11.636894 6.969665 7.953072 23 C 6.765799 10.227046 11.220426 6.775630 8.001841 24 C 6.297188 9.318519 9.916065 5.618730 7.142005 25 C 4.981780 7.998143 8.977051 4.480374 6.117908 26 C 5.265520 2.375785 3.626384 2.357952 3.023888 27 C 6.424481 3.625302 2.348207 2.647752 3.667837 28 C 7.594247 4.079387 1.343648 4.033501 4.688280 29 C 7.840134 3.617692 2.351920 4.946946 5.164063 30 C 6.926086 2.344010 3.609401 4.797782 4.726215 31 C 5.605754 1.355196 4.068102 3.686298 3.693441 32 H 7.985889 6.939512 6.856041 4.792245 3.124366 33 H 6.789742 3.441041 5.053268 4.292472 2.136650 34 H 4.112713 4.783496 5.739078 0.977009 3.225532 35 H 2.843150 2.290315 6.229222 3.356639 4.118173 36 H 2.449580 7.250172 10.609899 6.048348 6.842607 37 H 4.424842 8.740803 11.367619 6.583218 7.290729 38 H 6.772132 10.820224 12.685212 7.990764 8.800886 39 H 7.122528 9.759226 9.755860 5.806814 7.471057 40 H 4.925247 7.378641 7.967743 3.632135 5.621633 41 H 6.562392 4.514240 2.590502 2.247862 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133621 43 H 7.366596 2.555098 4.509434 5.767361 5.456924 44 H 4.157024 2.315204 6.148261 3.360971 2.073203 45 H 3.491418 3.841729 6.773302 2.726983 2.042217 46 H 4.211114 4.652776 5.474004 2.623819 5.181774 47 H 3.465808 4.391634 6.574593 3.942370 5.961596 48 H 4.611164 3.471377 4.882539 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434655 6.429282 0.000000 9 N 9.178099 11.261171 7.633483 0.000000 10 C 1.321678 1.358174 5.728703 9.946136 0.000000 11 C 2.204004 1.321411 5.667081 11.340681 2.086282 12 C 2.432036 3.602659 3.376794 10.053732 3.471245 13 C 3.301936 4.417505 2.973570 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172837 10.364793 6.787843 16 C 4.703145 6.428534 1.304543 8.894709 5.976560 17 C 6.014586 8.032199 2.306602 7.760988 7.330974 18 C 5.229335 7.360730 1.378566 6.863255 6.534612 19 C 8.242623 10.384647 6.487647 1.162970 9.095892 20 C 5.618654 7.859341 2.462813 5.393771 6.839210 21 C 6.527116 8.782877 3.732500 4.832395 7.702808 22 C 7.254010 9.505556 4.877741 3.510052 8.320529 23 C 7.185700 9.394237 5.090325 2.592351 8.158676 24 C 6.367287 8.532862 4.251916 3.511815 7.342893 25 C 5.532814 7.727681 2.870873 4.834555 6.643194 26 C 4.040220 4.387078 4.430798 11.355586 4.673322 27 C 4.418596 4.497357 5.187960 11.523992 4.802079 28 C 5.508315 5.082057 6.537528 12.838384 5.656915 29 C 6.200737 5.544851 7.212197 13.928794 6.332920 30 C 5.937992 5.451330 6.692970 13.799930 6.235309 31 C 4.926520 4.892784 5.367633 12.579617 5.455461 32 H 2.100653 2.150704 6.345842 9.643962 1.081798 33 H 3.232811 2.148434 6.164837 12.287113 3.146260 34 H 3.236934 5.018459 1.923270 8.170297 4.374828 35 H 5.085782 6.138601 3.322419 10.949545 6.146258 36 H 6.883015 8.920785 3.350368 7.716593 8.183120 37 H 6.890683 9.102486 4.073075 5.635882 8.091100 38 H 8.082416 10.314755 5.836245 3.491381 9.116748 39 H 6.632151 8.682492 4.892002 3.495051 7.487259 40 H 5.126914 7.214462 2.524155 5.648955 6.214592 41 H 4.205627 4.556737 4.930912 10.716228 4.600324 42 H 7.149768 6.273208 8.285407 14.930589 7.160731 43 H 6.734082 6.123876 7.453803 14.712531 7.004719 44 H 3.259348 3.960021 4.091315 10.986354 4.117526 45 H 2.515491 4.185657 2.765594 9.230704 3.745526 46 H 5.641783 6.968409 2.991344 9.638837 6.671276 47 H 6.638333 7.928670 3.469657 10.542119 7.746928 48 H 6.090848 6.953592 4.180227 11.327956 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481358 17 C 7.211720 4.789064 4.819099 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377987 8.975829 8.934456 8.921989 9.263417 20 C 7.387293 5.369412 5.286382 4.934339 5.478748 21 C 8.374878 6.411885 6.531464 6.147077 6.769750 22 C 9.255023 7.492884 7.598790 7.345468 7.885332 23 C 9.259119 7.685869 7.634347 7.544825 7.934187 24 C 8.374622 6.841818 6.603051 6.599906 6.872067 25 C 7.397473 5.642498 5.347184 5.237729 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735569 3.585940 2.534092 3.623080 3.665550 28 C 4.403942 4.727779 3.809470 4.770807 4.657943 29 C 4.715031 5.087900 4.353908 5.125969 5.096592 30 C 4.383792 4.399083 3.851565 4.424418 4.637557 31 C 3.688591 3.113798 2.564737 3.127533 3.617183 32 H 3.130947 4.457737 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589958 4.875659 5.919133 34 H 4.381093 2.658091 1.923804 2.480358 3.077307 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130255 5.747206 5.878397 4.951789 5.672672 37 H 8.615746 6.563342 6.822458 6.313257 7.047949 38 H 10.091255 8.353754 8.560445 8.276652 8.864353 39 H 8.625421 7.299657 6.944828 7.075912 7.213836 40 H 6.849673 5.155491 4.630788 4.613402 4.789698 41 H 4.018577 3.824975 2.724823 3.863039 3.818562 42 H 5.548000 6.136044 5.437770 6.176809 6.060451 43 H 5.032421 5.080069 4.700884 5.099365 5.350146 44 H 2.725440 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176174 46 H 6.076308 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992130 8.556428 12.919287 9.552185 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771876 32 H 6.759469 7.926042 7.041840 8.887189 7.135296 33 H 5.733876 7.630293 7.224155 11.294916 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408380 40 H 3.782288 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058872 9.632879 13.936944 10.622502 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386219 5.145623 5.014323 9.892370 6.135864 45 H 2.552526 3.923284 3.538361 8.138934 4.486229 46 H 2.767248 4.799251 4.189987 8.574625 5.085813 47 H 2.690992 4.482877 4.394824 9.432147 5.580343 48 H 3.436270 5.707383 5.404079 10.242597 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930662 6.719320 27 C 8.705465 9.614342 9.370983 8.149457 7.063858 28 C 10.088785 10.997925 10.730241 9.486775 8.425434 29 C 10.851016 11.859842 11.718470 10.529493 9.386775 30 C 10.333757 11.442482 11.463918 10.369446 9.137865 31 C 8.979624 10.112090 10.194820 9.152686 7.889558 32 H 7.905816 8.355933 8.091689 7.332450 6.823972 33 H 9.102242 10.066482 10.126408 9.223688 8.166987 34 H 5.112888 6.007114 5.854244 4.737410 3.545493 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051274 8.676761 7.403530 6.419223 42 H 11.928306 12.926132 12.755882 11.546300 10.425420 43 H 11.064419 12.225350 12.329758 11.281038 10.016778 44 H 7.100228 8.259289 8.573398 7.796355 6.559620 45 H 5.426199 6.528701 6.830073 6.111428 4.920049 46 H 6.442878 7.429722 7.308381 6.150468 4.920317 47 H 6.778487 7.934063 8.088424 7.122525 5.810868 48 H 7.832887 8.935623 8.935809 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645127 5.637814 6.466839 7.232442 7.238910 33 H 3.156626 3.668859 4.082628 4.086040 3.621159 34 H 3.196447 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057349 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217266 37 H 8.342469 9.148842 10.519213 11.167774 10.526089 38 H 10.060713 10.637995 12.023834 12.856382 12.392932 39 H 8.154366 8.188494 9.471607 10.606731 10.588470 40 H 5.900475 6.128610 7.467405 8.477630 8.320648 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491585 5.717454 6.140465 5.434904 46 H 3.324003 3.654302 4.734722 5.439767 5.222877 47 H 4.008387 4.727612 5.639642 5.960342 5.406269 48 H 2.666760 3.192206 3.928295 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495163 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005967 4.958740 0.000000 35 H 2.832796 7.123843 4.789516 3.483055 0.000000 36 H 7.857475 8.727996 8.554345 5.229404 5.206397 37 H 9.148609 8.359654 9.279001 5.640850 6.817413 38 H 11.046498 9.108823 10.906898 7.030396 8.943286 39 H 9.448906 7.389599 9.498285 5.025228 8.085041 40 H 7.131764 6.464442 7.579304 2.761451 5.629924 41 H 3.369445 5.293492 4.221881 3.170551 4.522595 42 H 3.390731 8.017065 4.853238 6.933336 6.064453 43 H 2.136240 8.028720 4.130998 6.557885 4.576309 44 H 2.806421 5.154479 2.687432 3.641699 2.564513 45 H 4.106436 4.594269 3.791859 2.555332 3.019866 46 H 4.248285 7.414986 6.252129 2.655725 3.062789 47 H 4.428775 8.594209 6.840477 3.887189 2.514401 48 H 3.065555 7.890621 5.742584 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811198 10.096620 7.340890 5.439282 42 H 11.095206 12.250921 13.927993 11.582129 9.496009 43 H 9.728919 11.173576 13.144595 11.552271 9.241169 44 H 6.036952 7.111105 9.066898 8.311502 6.116877 45 H 4.828999 5.526242 7.347005 6.683750 4.608261 46 H 5.810310 6.879192 8.455287 6.376661 4.040552 47 H 5.373040 6.965503 8.863766 7.540643 5.153424 48 H 6.703480 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085394 1.772528 0.000000 46 H 3.495127 6.394541 6.057686 4.767559 4.406540 47 H 4.897051 6.874101 5.985669 4.912788 4.822188 48 H 3.556631 5.132393 4.544118 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583989110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000023 0.000006 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3052 2483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000058 -0.000000124 -0.000000119 2 9 0.000000165 0.000000603 0.000000298 3 9 0.000000243 0.000000884 0.000000224 4 8 0.000000062 0.000000157 -0.000000057 5 7 0.000000089 0.000000050 0.000000659 6 7 0.000000086 -0.000000225 0.000000465 7 7 0.000000332 0.000000033 0.000000824 8 7 -0.000000042 -0.000000145 -0.000000319 9 7 -0.000000413 -0.000001293 -0.000000636 10 6 0.000000017 -0.000000056 0.000000650 11 6 0.000000197 0.000000108 0.000000630 12 6 0.000000161 0.000000112 0.000000302 13 6 0.000000045 0.000000238 0.000000107 14 6 0.000000010 0.000000177 -0.000000102 15 6 -0.000000011 0.000000464 -0.000000295 16 6 -0.000000024 0.000000023 -0.000000149 17 6 -0.000000194 -0.000000305 -0.000000379 18 6 -0.000000179 -0.000000371 -0.000000231 19 6 -0.000000407 -0.000001103 -0.000000627 20 6 -0.000000204 -0.000000542 -0.000000409 21 6 -0.000000274 -0.000000814 -0.000000378 22 6 -0.000000295 -0.000001000 -0.000000470 23 6 -0.000000283 -0.000000967 -0.000000469 24 6 -0.000000225 -0.000000722 -0.000000430 25 6 -0.000000212 -0.000000477 -0.000000457 26 6 0.000000178 0.000000468 0.000000198 27 6 0.000000175 0.000000573 0.000000163 28 6 0.000000168 0.000000857 0.000000208 29 6 0.000000304 0.000000930 0.000000381 30 6 0.000000264 0.000000870 0.000000396 31 6 0.000000193 0.000000665 0.000000205 32 1 0.000000098 -0.000000279 0.000000717 33 1 0.000000212 0.000000353 0.000000727 34 1 -0.000000047 -0.000000010 -0.000000022 35 1 0.000000098 0.000000342 0.000000011 36 1 -0.000000198 -0.000000478 -0.000000388 37 1 -0.000000245 -0.000000857 -0.000000354 38 1 -0.000000360 -0.000001166 -0.000000491 39 1 -0.000000262 -0.000000665 -0.000000535 40 1 -0.000000151 -0.000000346 -0.000000405 41 1 0.000000117 0.000000459 0.000000106 42 1 0.000000327 0.000001135 0.000000419 43 1 0.000000315 0.000000980 0.000000444 44 1 0.000000126 0.000000161 0.000000451 45 1 0.000000055 -0.000000079 0.000000249 46 1 -0.000000002 0.000000353 -0.000000385 47 1 -0.000000011 0.000000421 -0.000000462 48 1 0.000000060 0.000000605 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000444 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 0.000000029 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= 1.23D-11 DEPred=-1.25D-11 R=-9.83D-01 Trust test=-9.83D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -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 0.00307 0.00386 0.00478 Eigenvalues --- 0.00812 0.00949 0.01343 0.01477 0.01634 Eigenvalues --- 0.01795 0.01904 0.02037 0.02068 0.02074 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02257 0.02263 0.02286 0.02295 0.02404 Eigenvalues --- 0.02465 0.02490 0.03103 0.04535 0.04714 Eigenvalues --- 0.04847 0.05165 0.05489 0.05558 0.05580 Eigenvalues --- 0.05672 0.06034 0.06256 0.06614 0.07169 Eigenvalues --- 0.07462 0.08433 0.08777 0.09812 0.12597 Eigenvalues --- 0.15141 0.15412 0.15812 0.15937 0.15960 Eigenvalues --- 0.15992 0.16001 0.16004 0.16014 0.16018 Eigenvalues --- 0.16038 0.16132 0.16192 0.16995 0.18722 Eigenvalues --- 0.19281 0.19481 0.20897 0.21591 0.22041 Eigenvalues --- 0.22247 0.22530 0.23006 0.23392 0.23703 Eigenvalues --- 0.24045 0.24513 0.24643 0.24838 0.25005 Eigenvalues --- 0.25065 0.25200 0.25811 0.26016 0.26999 Eigenvalues --- 0.27333 0.28824 0.29389 0.29954 0.31207 Eigenvalues --- 0.32591 0.33657 0.34414 0.34448 0.34530 Eigenvalues --- 0.34662 0.34708 0.34820 0.34867 0.35346 Eigenvalues --- 0.35414 0.35450 0.35462 0.35495 0.35523 Eigenvalues --- 0.35719 0.35978 0.36067 0.36628 0.36771 Eigenvalues --- 0.39205 0.40663 0.41073 0.41927 0.42340 Eigenvalues --- 0.43157 0.44123 0.45269 0.45499 0.46480 Eigenvalues --- 0.46722 0.46846 0.47062 0.47504 0.47720 Eigenvalues --- 0.47980 0.48385 0.49278 0.51071 0.52421 Eigenvalues --- 0.52773 0.54131 0.54326 0.56311 0.59314 Eigenvalues --- 0.63884 0.67439 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.39711889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16871240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000017 0.000004 NO Predicted change in Energy=-5.445718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977249 6.694372 2 9 0 -2.005374 10.811611 2.790466 3 9 0 2.380427 9.362859 -0.051221 4 8 0 1.084752 8.431529 4.468647 5 7 0 1.112911 11.206997 5.095353 6 7 0 2.111528 10.935098 5.962648 7 7 0 2.702799 12.624621 4.577913 8 7 0 -0.487057 7.380680 6.491408 9 7 0 3.763377 4.203129 11.978396 10 6 0 3.037985 11.809898 5.611601 11 6 0 1.483565 12.211751 4.279362 12 6 0 -0.111175 10.438713 5.109424 13 6 0 -0.054420 9.196621 4.176824 14 6 0 -1.350911 8.340591 4.375886 15 6 0 -1.363113 7.114368 3.453562 16 6 0 -1.472200 7.893356 5.806946 17 6 0 -2.182726 7.278565 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980401 4.686043 11.266890 20 6 0 0.125102 6.437946 8.682746 21 6 0 -0.109194 6.369101 10.064292 22 6 0 0.820803 5.793635 10.914435 23 6 0 2.016787 5.278598 10.393129 24 6 0 2.266429 5.349708 9.015737 25 6 0 1.326851 5.924548 8.174060 26 6 0 0.065209 9.648515 2.725257 27 6 0 1.182086 9.293443 1.967005 28 6 0 1.293241 9.720933 0.652485 29 6 0 0.324969 10.502238 0.040650 30 6 0 -0.793884 10.863898 0.784490 31 6 0 -0.902678 10.436145 2.097903 32 1 0 3.987976 11.865127 6.126144 33 1 0 0.841886 12.607223 3.504382 34 1 0 0.914041 7.995903 5.326338 35 1 0 -2.211647 8.972418 4.139679 36 1 0 -2.732902 7.070632 8.958191 37 1 0 -1.018924 6.784526 10.485366 38 1 0 0.632214 5.747650 11.981602 39 1 0 3.191829 4.952233 8.612753 40 1 0 1.515723 5.973357 7.107562 41 1 0 1.958471 8.684674 2.413068 42 1 0 0.446203 10.817711 -0.989488 43 1 0 -1.583706 11.472974 0.358733 44 1 0 -0.939512 11.090526 4.826719 45 1 0 -0.259668 10.114533 6.140912 46 1 0 -0.479556 6.497710 3.633355 47 1 0 -2.255042 6.509371 3.635960 48 1 0 -1.366252 7.421434 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441769 3.897760 5.612010 2.845483 0.000000 6 N 5.920274 5.198737 6.221805 3.090981 1.350321 7 N 7.628562 5.352464 5.672027 4.495780 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350310 12.703094 13.162335 9.025006 10.171305 10 C 7.203512 5.864371 6.203865 4.066305 2.082285 11 C 6.599087 4.043500 5.260655 3.805911 1.346386 12 C 4.088023 3.017385 5.830763 2.422730 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879387 2.439124 3.847641 15 C 3.716401 3.810748 5.599402 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262556 17 C 1.715142 6.339957 9.530209 4.984417 5.918964 18 C 2.543650 6.355802 8.782929 4.081287 5.337499 19 C 8.190297 11.585780 12.261004 7.989885 9.170509 20 C 3.983503 7.641128 9.482815 4.759614 6.048885 21 C 4.700519 8.731549 10.839023 6.081970 7.041956 22 C 6.074956 9.958224 11.636898 6.969672 7.953083 23 C 6.765800 10.227047 11.220422 6.775629 8.001834 24 C 6.297190 9.318513 9.916053 5.618720 7.141979 25 C 4.981782 7.998137 8.977040 4.480362 6.117882 26 C 5.265522 2.375786 3.626384 2.357951 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667837 28 C 7.594248 4.079387 1.343648 4.033500 4.688281 29 C 7.840137 3.617692 2.351920 4.946945 5.164065 30 C 6.926090 2.344009 3.609401 4.797781 4.726217 31 C 5.605758 1.355196 4.068102 3.686298 3.693443 32 H 7.985889 6.939516 6.856048 4.792243 3.124365 33 H 6.789753 3.441044 5.053247 4.292459 2.136650 34 H 4.112713 4.783497 5.739076 0.977009 3.225528 35 H 2.843150 2.290318 6.229224 3.356639 4.118173 36 H 2.449579 7.250177 10.609898 6.048349 6.842611 37 H 4.424841 8.740823 11.367632 6.583234 7.290763 38 H 6.772131 10.820238 12.685220 7.990775 8.800908 39 H 7.122530 9.759214 9.755841 5.806796 7.471016 40 H 4.925250 7.378628 7.967723 3.632109 5.621587 41 H 6.562391 4.514240 2.590502 2.247860 3.777796 42 H 8.873689 4.505365 2.595797 5.991064 6.133623 43 H 7.366601 2.555098 4.509434 5.767361 5.456927 44 H 4.157032 2.315207 6.148262 3.360971 2.073203 45 H 3.491424 3.841731 6.773302 2.726983 2.042216 46 H 4.211111 4.652775 5.474001 2.623820 5.181773 47 H 3.465802 4.391635 6.574592 3.942370 5.961596 48 H 4.611161 3.471376 4.882540 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429275 0.000000 9 N 9.178085 11.261151 7.633483 0.000000 10 C 1.321678 1.358174 5.728696 9.946115 0.000000 11 C 2.204004 1.321411 5.667076 11.340666 2.086282 12 C 2.432036 3.602659 3.376794 10.053728 3.471245 13 C 3.301938 4.417501 2.973569 10.018736 4.295436 14 C 4.608445 5.901381 2.478528 10.053492 5.729353 15 C 5.741656 6.939647 3.172839 10.364797 6.787842 16 C 4.703142 6.428531 1.304543 8.894709 5.976557 17 C 6.014585 8.032202 2.306601 7.760989 7.330973 18 C 5.229331 7.360727 1.378566 6.863256 6.534608 19 C 8.242609 10.384628 6.487647 1.162970 9.095874 20 C 5.618647 7.859334 2.462813 5.393771 6.839202 21 C 6.527130 8.782893 3.732503 4.832395 7.702822 22 C 7.254020 9.505566 4.877743 3.510052 8.320538 23 C 7.185689 9.394222 5.090325 2.592351 8.158660 24 C 6.367255 8.532823 4.251914 3.511815 7.342854 25 C 5.532781 7.727644 2.870871 4.834555 6.643155 26 C 4.040225 4.387075 4.430798 11.355584 4.673324 27 C 4.418603 4.497350 5.187959 11.523989 4.802082 28 C 5.508323 5.082051 6.537528 12.838380 5.656919 29 C 6.200744 5.544849 7.212197 13.928791 6.332925 30 C 5.937997 5.451331 6.692971 13.799928 6.235314 31 C 4.926525 4.892785 5.367634 12.579616 5.455465 32 H 2.100652 2.150704 6.345833 9.643937 1.081798 33 H 3.232811 2.148434 6.164833 12.287100 3.146260 34 H 3.236933 5.018449 1.923269 8.170296 4.374823 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883014 8.920790 3.350368 7.716596 8.183119 37 H 6.890715 9.102524 4.073080 5.635881 8.091134 38 H 8.082437 10.314779 5.836247 3.491381 9.116770 39 H 6.632102 8.682432 4.891999 3.495051 7.487199 40 H 5.126859 7.214402 2.524150 5.648955 6.214531 41 H 4.205634 4.556728 4.930909 10.716223 4.600325 42 H 7.149775 6.273206 8.285407 14.930585 7.160737 43 H 6.734087 6.123880 7.453805 14.712530 7.004725 44 H 3.259347 3.960024 4.091316 10.986351 4.117526 45 H 2.515487 4.185657 2.765594 9.230700 3.745524 46 H 5.641784 6.968401 2.991347 9.638843 6.671274 47 H 6.638333 7.928666 3.469659 10.542124 7.746927 48 H 6.090851 6.953589 4.180229 11.327961 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386284 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211725 4.789069 4.819100 3.915589 4.673556 18 C 6.672460 4.387706 4.272789 3.671321 4.347498 19 C 10.377974 8.975825 8.934455 8.921990 9.263421 20 C 7.387289 5.369412 5.286383 4.934340 5.478750 21 C 8.374895 6.411900 6.531474 6.147080 6.769749 22 C 9.255034 7.492895 7.598798 7.345471 7.885332 23 C 9.259108 7.685867 7.634347 7.544826 7.934190 24 C 8.374591 6.841802 6.603042 6.599905 6.872074 25 C 7.397442 5.642481 5.347173 5.237727 5.561895 26 C 3.316196 2.517892 1.524981 2.537842 2.998738 27 C 3.735559 3.585940 2.534092 3.623080 3.665550 28 C 4.403933 4.727780 3.809470 4.770807 4.657943 29 C 4.715025 5.087901 4.353908 5.125970 5.096592 30 C 4.383790 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632455 7.638491 33 H 1.081084 2.861280 3.589951 4.875657 5.919126 34 H 4.381084 2.658090 1.923804 2.480357 3.077308 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130261 5.747211 5.878398 4.951789 5.672670 37 H 8.615783 6.563371 6.822475 6.313263 7.047945 38 H 10.091279 8.353773 8.560457 8.276656 8.864351 39 H 8.625372 7.299631 6.944813 7.075909 7.213846 40 H 6.849621 5.155459 4.630767 4.613397 4.789710 41 H 4.018565 3.824974 2.724823 3.863038 3.818561 42 H 5.547995 6.136045 5.437770 6.176811 6.060451 43 H 5.032422 5.080070 4.700885 5.099367 5.350147 44 H 2.725444 1.091295 2.189207 2.816850 4.227864 45 H 3.301902 1.091380 2.177689 2.730018 4.176174 46 H 6.076301 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299707 6.767793 27 C 4.873461 7.239192 6.556104 10.533277 7.373754 28 C 6.128309 8.532100 7.909044 11.868539 8.753721 29 C 6.579229 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221719 7.968682 12.739381 9.100331 31 C 4.532894 6.859826 6.616179 11.498361 7.771878 32 H 6.759465 7.926039 7.041834 8.887166 7.135285 33 H 5.733876 7.630301 7.224157 11.294904 8.086359 34 H 2.436318 4.187176 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829346 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034055 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768498 6.907814 42 H 7.643536 10.058873 9.632880 13.936941 10.622502 43 H 6.519902 8.782625 8.670870 13.633833 9.877283 44 H 3.386222 5.145629 5.014326 9.892367 6.135866 45 H 2.552527 3.923289 3.538364 8.138931 4.486230 46 H 2.767249 4.799249 4.189989 8.574631 5.085816 47 H 2.690991 4.482873 4.394824 9.432151 5.580344 48 H 3.436270 5.707381 5.404080 10.242601 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040300 9.082602 9.038866 7.930653 6.719310 27 C 8.705472 9.614348 9.370980 8.149446 7.063847 28 C 10.088792 10.997931 10.730238 9.486764 8.425423 29 C 10.851025 11.859848 11.718468 10.529484 9.386766 30 C 10.333767 11.442490 11.463917 10.369438 9.137857 31 C 8.979634 10.112098 10.194820 9.152678 7.889550 32 H 7.905828 8.355939 8.091669 7.332405 6.823930 33 H 9.102260 10.066494 10.126400 9.223659 8.166959 34 H 5.112896 6.007121 5.854243 4.737401 3.545482 35 H 6.804308 8.074511 8.404142 7.546730 6.171443 36 H 2.932481 4.252814 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051278 8.676758 7.403518 6.419211 42 H 11.928314 12.926138 12.755881 11.546290 10.425411 43 H 11.064429 12.225359 12.329759 11.281031 10.016771 44 H 7.100244 8.259301 8.573397 7.796341 6.559605 45 H 5.426216 6.528713 6.830071 6.111411 4.920031 46 H 6.442877 7.429722 7.308386 6.150478 4.920327 47 H 6.778481 7.934060 8.088428 7.122536 5.810880 48 H 7.832887 8.935624 8.935813 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645131 5.637819 6.466846 7.232450 7.238917 33 H 3.156615 3.668841 4.082610 4.086026 3.621152 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104271 36 H 7.302354 8.315329 9.603056 10.032400 9.217269 37 H 8.342486 9.148857 10.519227 11.167790 10.526106 38 H 10.060724 10.638005 12.023844 12.856393 12.392944 39 H 8.154350 8.188476 9.471589 10.606714 10.588455 40 H 5.900456 6.128590 7.467385 8.477612 8.320632 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928002 4.985123 4.051195 45 H 3.462574 4.491585 5.717454 6.140465 5.434905 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008387 4.727612 5.639642 5.960343 5.406271 48 H 2.666760 3.192207 3.928296 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495168 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005962 4.958730 0.000000 35 H 2.832798 7.123842 4.789517 3.483054 0.000000 36 H 7.857478 8.727993 8.554355 5.229405 5.206396 37 H 9.148627 8.359687 9.279038 5.640865 6.817419 38 H 11.046510 9.108845 10.906923 7.030406 8.943290 39 H 9.448892 7.389531 9.498239 5.025213 8.085037 40 H 7.131748 6.464377 7.579257 2.761426 5.629919 41 H 3.369445 5.293496 4.221862 3.170550 4.522596 42 H 3.390731 8.017073 4.853224 6.933335 6.064456 43 H 2.136241 8.028726 4.130995 6.557886 4.576313 44 H 2.806423 5.154478 2.687438 3.641699 2.564514 45 H 4.106436 4.594266 3.791862 2.555331 3.019865 46 H 4.248284 7.414984 6.252118 2.655727 3.062789 47 H 4.428776 8.594207 6.840473 3.887189 2.514401 48 H 3.065555 7.890623 5.742576 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313404 0.000000 38 H 4.713310 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762316 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811211 10.096629 7.340870 5.439259 42 H 11.095208 12.250937 13.928004 11.582112 9.495992 43 H 9.728923 11.173595 13.144608 11.552257 9.241155 44 H 6.036958 7.111134 9.066918 8.311478 6.116849 45 H 4.829004 5.526273 7.347025 6.683724 4.608228 46 H 5.810308 6.879188 8.455285 6.376674 4.040569 47 H 5.373036 6.965491 8.863758 7.540659 5.153445 48 H 6.703478 8.112981 9.925166 8.087687 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985223 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767560 4.406540 47 H 4.897050 6.874102 5.985671 4.912790 4.822187 48 H 3.556632 5.132394 4.544117 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586108439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000013 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2251 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2875 33. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000026 -0.000000058 -0.000000198 2 9 0.000000218 0.000000544 0.000000343 3 9 0.000000236 0.000000894 0.000000211 4 8 0.000000070 0.000000125 -0.000000067 5 7 0.000000090 0.000000021 0.000000366 6 7 0.000000105 -0.000000100 0.000000671 7 7 0.000000056 0.000000062 0.000000905 8 7 -0.000000080 -0.000000097 -0.000000267 9 7 -0.000000401 -0.000001297 -0.000000623 10 6 0.000000249 -0.000000202 0.000000511 11 6 0.000000257 0.000000233 0.000000709 12 6 0.000000087 0.000000024 0.000000284 13 6 0.000000091 0.000000263 0.000000101 14 6 0.000000061 0.000000228 -0.000000092 15 6 0.000000008 0.000000424 -0.000000297 16 6 -0.000000096 -0.000000016 -0.000000220 17 6 -0.000000167 -0.000000352 -0.000000361 18 6 -0.000000161 -0.000000391 -0.000000187 19 6 -0.000000498 -0.000001070 -0.000000708 20 6 -0.000000176 -0.000000557 -0.000000386 21 6 -0.000000252 -0.000000783 -0.000000389 22 6 -0.000000186 -0.000001020 -0.000000510 23 6 -0.000000288 -0.000000953 -0.000000464 24 6 -0.000000319 -0.000000704 -0.000000423 25 6 -0.000000158 -0.000000569 -0.000000392 26 6 0.000000136 0.000000524 0.000000176 27 6 0.000000172 0.000000577 0.000000162 28 6 0.000000217 0.000000795 0.000000264 29 6 0.000000304 0.000000972 0.000000328 30 6 0.000000261 0.000000872 0.000000381 31 6 0.000000160 0.000000639 0.000000305 32 1 0.000000107 -0.000000271 0.000000731 33 1 0.000000249 0.000000308 0.000000764 34 1 -0.000000033 -0.000000032 0.000000027 35 1 0.000000064 0.000000366 -0.000000025 36 1 -0.000000177 -0.000000511 -0.000000348 37 1 -0.000000262 -0.000000801 -0.000000351 38 1 -0.000000354 -0.000001141 -0.000000491 39 1 -0.000000291 -0.000000684 -0.000000532 40 1 -0.000000178 -0.000000356 -0.000000423 41 1 0.000000103 0.000000483 0.000000083 42 1 0.000000331 0.000001131 0.000000406 43 1 0.000000298 0.000000980 0.000000454 44 1 0.000000116 0.000000174 0.000000376 45 1 0.000000019 -0.000000087 0.000000287 46 1 -0.000000016 0.000000365 -0.000000390 47 1 -0.000000014 0.000000433 -0.000000448 48 1 0.000000069 0.000000618 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000444 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 0.000000037 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= 2.59D-11 DEPred=-5.45D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -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 --- 0.00232 0.00252 0.00297 0.00397 0.00429 Eigenvalues --- 0.00811 0.00953 0.01343 0.01473 0.01633 Eigenvalues --- 0.01795 0.01904 0.02037 0.02067 0.02074 Eigenvalues --- 0.02129 0.02144 0.02153 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02282 0.02297 0.02404 Eigenvalues --- 0.02467 0.02491 0.03101 0.04528 0.04713 Eigenvalues --- 0.04826 0.05165 0.05485 0.05559 0.05587 Eigenvalues --- 0.05744 0.06075 0.06240 0.06623 0.07283 Eigenvalues --- 0.07416 0.08431 0.08758 0.09813 0.12571 Eigenvalues --- 0.15130 0.15395 0.15799 0.15938 0.15951 Eigenvalues --- 0.15993 0.16002 0.16005 0.16014 0.16020 Eigenvalues --- 0.16037 0.16135 0.16185 0.16972 0.18748 Eigenvalues --- 0.19261 0.19384 0.20859 0.21579 0.22045 Eigenvalues --- 0.22330 0.22596 0.23009 0.23387 0.23701 Eigenvalues --- 0.24045 0.24465 0.24634 0.24839 0.25006 Eigenvalues --- 0.25064 0.25199 0.25806 0.26022 0.26970 Eigenvalues --- 0.27312 0.28772 0.29387 0.29959 0.31208 Eigenvalues --- 0.32599 0.33648 0.34395 0.34446 0.34528 Eigenvalues --- 0.34645 0.34708 0.34815 0.34860 0.35347 Eigenvalues --- 0.35414 0.35450 0.35462 0.35495 0.35523 Eigenvalues --- 0.35718 0.35978 0.36066 0.36593 0.36763 Eigenvalues --- 0.39227 0.40667 0.40981 0.41876 0.42337 Eigenvalues --- 0.43164 0.44069 0.45280 0.45538 0.46516 Eigenvalues --- 0.46740 0.46863 0.47017 0.47503 0.47720 Eigenvalues --- 0.47976 0.48378 0.49227 0.51075 0.52403 Eigenvalues --- 0.52833 0.54117 0.54323 0.56326 0.59305 Eigenvalues --- 0.63839 0.67366 1.26178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.74822944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32268807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 -0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 -0.00000 0.00000 -0.00001 -0.00001 0.03941 D14 -1.56875 0.00000 0.00000 0.00001 0.00001 -1.56874 D15 2.56797 -0.00000 0.00000 0.00001 0.00001 2.56798 D16 0.52849 0.00000 0.00000 0.00001 0.00001 0.52850 D17 1.53701 0.00000 0.00000 0.00001 0.00001 1.53702 D18 -0.60946 0.00000 0.00000 0.00001 0.00001 -0.60945 D19 -2.64894 0.00000 0.00000 0.00001 0.00001 -2.64893 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 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0.00000 3.14115 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11619 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13362 0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.057069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.977255 6.694372 2 9 0 -2.005375 10.811603 2.790465 3 9 0 2.380434 9.362870 -0.051218 4 8 0 1.084757 8.431532 4.468649 5 7 0 1.112903 11.207003 5.095353 6 7 0 2.111525 10.935105 5.962643 7 7 0 2.702777 12.624645 4.577921 8 7 0 -0.487055 7.380674 6.491405 9 7 0 3.763368 4.203110 11.978395 10 6 0 3.037974 11.809915 5.611600 11 6 0 1.483545 12.211767 4.279370 12 6 0 -0.111179 10.438711 5.109425 13 6 0 -0.054417 9.196620 4.176825 14 6 0 -1.350906 8.340585 4.375884 15 6 0 -1.363101 7.114361 3.453560 16 6 0 -1.472197 7.893352 5.806943 17 6 0 -2.182722 7.278572 8.051758 18 6 0 -0.862544 7.032626 7.771372 19 6 0 2.980394 4.686028 11.266888 20 6 0 0.125104 6.437944 8.682745 21 6 0 -0.109175 6.369137 10.064296 22 6 0 0.820820 5.793667 10.914439 23 6 0 2.016783 5.278589 10.393128 24 6 0 2.266408 5.349660 9.015731 25 6 0 1.326833 5.924505 8.174053 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182092 9.293448 1.967007 28 6 0 1.293247 9.720940 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793884 10.863895 0.784490 31 6 0 -0.902677 10.436142 2.097903 32 1 0 3.987966 11.865148 6.126140 33 1 0 0.841860 12.607240 3.504396 34 1 0 0.914045 7.995903 5.326339 35 1 0 -2.211644 8.972409 4.139673 36 1 0 -2.732896 7.070641 8.958194 37 1 0 -1.018888 6.784596 10.485372 38 1 0 0.632245 5.747712 11.981610 39 1 0 3.191792 4.952153 8.612743 40 1 0 1.515690 5.973286 7.107552 41 1 0 1.958480 8.684682 2.413070 42 1 0 0.446206 10.817714 -0.989487 43 1 0 -1.583708 11.472968 0.358733 44 1 0 -0.939519 11.090520 4.826718 45 1 0 -0.259671 10.114530 6.140912 46 1 0 -0.479543 6.497706 3.633359 47 1 0 -2.255029 6.509363 3.635956 48 1 0 -1.366236 7.421426 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918719 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246169 4.793263 0.000000 5 N 5.441759 3.897757 5.612009 2.845486 0.000000 6 N 5.920268 5.198734 6.221797 3.090979 1.350321 7 N 7.628551 5.352459 5.672037 4.495791 2.192064 8 N 2.556261 5.270059 7.413333 2.768833 4.376028 9 N 9.350308 12.703095 13.162340 9.025009 10.171319 10 C 7.203504 5.864367 6.203861 4.066309 2.082285 11 C 6.599073 4.043496 5.260667 3.805922 1.346386 12 C 4.088012 3.017383 5.830763 2.422731 1.445284 13 C 4.036464 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716408 3.810749 5.599403 2.959282 5.057251 16 C 1.738193 4.230792 7.163819 2.935759 4.262556 17 C 1.715143 6.339950 9.530210 4.984416 5.918956 18 C 2.543650 6.355797 8.782930 4.081286 5.337499 19 C 8.190296 11.585780 12.261008 7.989887 9.170522 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700520 8.731535 10.839014 6.081958 7.041933 22 C 6.074957 9.958213 11.636891 6.969662 7.953067 23 C 6.765799 10.227047 11.220426 6.775631 8.001844 24 C 6.297188 9.318523 9.916068 5.618735 7.142016 25 C 4.981780 7.998147 8.977055 4.480380 6.117920 26 C 5.265519 2.375785 3.626384 2.357951 3.023887 27 C 6.424480 3.625302 2.348207 2.647752 3.667836 28 C 7.594246 4.079387 1.343648 4.033501 4.688279 29 C 7.840133 3.617692 2.351920 4.946946 5.164062 30 C 6.926085 2.344010 3.609401 4.797782 4.726214 31 C 5.605752 1.355196 4.068102 3.686298 3.693440 32 H 7.985884 6.939511 6.856041 4.792246 3.124366 33 H 6.789737 3.441040 5.053269 4.292473 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118173 36 H 2.449580 7.250170 10.609899 6.048347 6.842602 37 H 4.424843 8.740797 11.367613 6.583212 7.290715 38 H 6.772132 10.820220 12.685207 7.990759 8.800876 39 H 7.122527 9.759232 9.755867 5.806822 7.471074 40 H 4.925246 7.378648 7.967750 3.632146 5.621652 41 H 6.562392 4.514240 2.590502 2.247862 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133621 43 H 7.366594 2.555098 4.509434 5.767361 5.456924 44 H 4.157018 2.315204 6.148262 3.360971 2.073203 45 H 3.491412 3.841730 6.773302 2.726983 2.042217 46 H 4.211117 4.652777 5.474006 2.623819 5.181775 47 H 3.465813 4.391634 6.574593 3.942370 5.961596 48 H 4.611167 3.471379 4.882538 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429284 0.000000 9 N 9.178105 11.261178 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946143 0.000000 11 C 2.204004 1.321411 5.667083 11.340686 2.086282 12 C 2.432036 3.602659 3.376795 10.053735 3.471245 13 C 3.301936 4.417506 2.973570 10.018738 4.295437 14 C 4.608445 5.901384 2.478528 10.053490 5.729355 15 C 5.741655 6.939652 3.172835 10.364790 6.787843 16 C 4.703144 6.428533 1.304543 8.894709 5.976560 17 C 6.014582 8.032195 2.306602 7.760987 7.330969 18 C 5.229334 7.360729 1.378566 6.863255 6.534612 19 C 8.242628 10.384652 6.487646 1.162970 9.095898 20 C 5.618655 7.859342 2.462813 5.393770 6.839212 21 C 6.527108 8.782869 3.732499 4.832395 7.702800 22 C 7.254005 9.505551 4.877740 3.510052 8.320523 23 C 7.185705 9.394242 5.090325 2.592351 8.158681 24 C 6.367301 8.532877 4.251916 3.511815 7.342909 25 C 5.532828 7.727695 2.870874 4.834555 6.643209 26 C 4.040220 4.387079 4.430798 11.355586 4.673322 27 C 4.418596 4.497358 5.187960 11.523993 4.802079 28 C 5.508314 5.082058 6.537528 12.838384 5.656915 29 C 6.200737 5.544852 7.212198 13.928795 6.332920 30 C 5.937991 5.451330 6.692971 13.799931 6.235309 31 C 4.926520 4.892784 5.367633 12.579618 5.455461 32 H 2.100652 2.150704 6.345844 9.643970 1.081798 33 H 3.232811 2.148434 6.164839 12.287118 3.146260 34 H 3.236935 5.018461 1.923270 8.170298 4.374830 35 H 5.085783 6.138601 3.322420 10.949545 6.146259 36 H 6.883010 8.920779 3.350368 7.716592 8.183114 37 H 6.890667 9.102470 4.073074 5.635882 8.091083 38 H 8.082406 10.314744 5.836244 3.491381 9.116736 39 H 6.632173 8.682515 4.892003 3.495051 7.487284 40 H 5.126937 7.214485 2.524156 5.648955 6.214617 41 H 4.205626 4.556739 4.930912 10.716228 4.600325 42 H 7.149767 6.273208 8.285407 14.930589 7.160731 43 H 6.734081 6.123876 7.453804 14.712532 7.004719 44 H 3.259348 3.960020 4.091316 10.986357 4.117526 45 H 2.515491 4.185656 2.765596 9.230706 3.745526 46 H 5.641782 6.968411 2.991341 9.638833 6.671277 47 H 6.638333 7.928671 3.469655 10.542115 7.746929 48 H 6.090847 6.953593 4.180225 11.327953 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481358 17 C 7.211716 4.789060 4.819097 3.915589 4.673560 18 C 6.672460 4.387702 4.272787 3.671320 4.347497 19 C 10.377992 8.975831 8.934457 8.921989 9.263414 20 C 7.387294 5.369412 5.286382 4.934339 5.478747 21 C 8.374871 6.411879 6.531461 6.147076 6.769750 22 C 9.255018 7.492880 7.598788 7.345467 7.885331 23 C 9.259122 7.685871 7.634348 7.544825 7.934184 24 C 8.374634 6.841826 6.603055 6.599907 6.872062 25 C 7.397485 5.642507 5.347188 5.237730 5.561884 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735570 3.585940 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715031 5.087900 4.353908 5.125969 5.096593 30 C 4.383791 4.399083 3.851565 4.424418 4.637558 31 C 3.688591 3.113798 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221277 6.632457 7.638492 33 H 1.081084 2.861279 3.589959 4.875660 5.919134 34 H 4.381094 2.658091 1.923805 2.480358 3.077305 35 H 4.916033 2.739054 2.169165 1.093557 2.154789 36 H 8.130249 5.747201 5.878395 4.951790 5.672675 37 H 8.615731 6.563330 6.822451 6.313255 7.047950 38 H 10.091245 8.353747 8.560441 8.276651 8.864353 39 H 8.625441 7.299669 6.944835 7.075913 7.213830 40 H 6.849693 5.155505 4.630797 4.613403 4.789691 41 H 4.018578 3.824975 2.724823 3.863039 3.818563 42 H 5.548000 6.136044 5.437770 6.176810 6.060452 43 H 5.032421 5.080069 4.700884 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176174 46 H 6.076310 4.224451 2.785718 2.169521 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433515 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741026 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029353 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270922 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763698 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759069 10.299710 6.767792 27 C 4.873461 7.239191 6.556104 10.533281 7.373755 28 C 6.128309 8.532099 7.909044 11.868543 8.753722 29 C 6.579228 8.992130 8.556428 12.919287 9.552185 30 C 5.874459 8.221715 7.968680 12.739383 9.100330 31 C 4.532892 6.859822 6.616176 11.498362 7.771877 32 H 6.759469 7.926038 7.041840 8.887196 7.135298 33 H 5.733875 7.630289 7.224154 11.294920 8.086362 34 H 2.436319 4.187176 3.172122 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607429 2.940126 37 H 4.829340 2.742444 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674285 3.408243 39 H 6.186756 5.883224 4.633996 2.675818 3.408379 40 H 3.782289 4.034048 2.686793 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058871 9.632879 13.936944 10.622502 43 H 6.519899 8.782620 8.670867 13.633834 9.877281 44 H 3.386217 5.145618 5.014321 9.892372 6.135864 45 H 2.552525 3.923279 3.538360 8.138937 4.486229 46 H 2.767248 4.799252 4.189986 8.574620 5.085811 47 H 2.690992 4.482880 4.394825 9.432143 5.580342 48 H 3.436270 5.707385 5.404079 10.242593 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040288 9.082593 9.038868 7.930666 6.719324 27 C 8.705462 9.614339 9.370983 8.149461 7.063862 28 C 10.088782 10.997923 10.730241 9.486778 8.425437 29 C 10.851013 11.859839 11.718470 10.529497 9.386779 30 C 10.333754 11.442480 11.463918 10.369450 9.137869 31 C 8.979621 10.112088 10.194820 9.152690 7.889562 32 H 7.905807 8.355926 8.091694 7.332467 6.823988 33 H 9.102236 10.066477 10.126411 9.223699 8.166997 34 H 5.112885 6.007112 5.854245 4.737415 3.545498 35 H 6.804305 8.074508 8.404142 7.546734 6.171447 36 H 2.932487 4.252817 5.275409 5.287544 4.290676 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257010 9.051271 8.676762 7.403534 6.419227 42 H 11.928303 12.926130 12.755883 11.546304 10.425424 43 H 11.064416 12.225348 12.329759 11.281042 10.016782 44 H 7.100222 8.259285 8.573400 7.796362 6.559627 45 H 5.426193 6.528696 6.830075 6.111436 4.920058 46 H 6.442877 7.429720 7.308377 6.150462 4.920311 47 H 6.778489 7.934065 8.088421 7.122519 5.810862 48 H 7.832887 8.935622 8.935806 7.822507 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645127 5.637814 6.466839 7.232442 7.238910 33 H 3.156627 3.668860 4.082629 4.086040 3.621160 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057349 4.104268 36 H 7.302352 8.315329 9.603055 10.032397 9.217265 37 H 8.342463 9.148836 10.519207 11.167768 10.526083 38 H 10.060708 10.637991 12.023829 12.856378 12.392928 39 H 8.154373 8.188501 9.471613 10.606737 10.588477 40 H 5.900483 6.128619 7.467412 8.477636 8.320655 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051194 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324004 3.654303 4.734724 5.439769 5.222879 47 H 4.008387 4.727612 5.639643 5.960343 5.406270 48 H 2.666760 3.192206 3.928296 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495163 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005969 4.958742 0.000000 35 H 2.832796 7.123844 4.789516 3.483055 0.000000 36 H 7.857473 8.727990 8.554340 5.229403 5.206397 37 H 9.148603 8.359635 9.278987 5.640844 6.817411 38 H 11.046494 9.108810 10.906889 7.030392 8.943285 39 H 9.448912 7.389627 9.498302 5.025235 8.085043 40 H 7.131771 6.464468 7.579322 2.761462 5.629925 41 H 3.369445 5.293493 4.221883 3.170551 4.522596 42 H 3.390731 8.017064 4.853238 6.933336 6.064453 43 H 2.136240 8.028719 4.130998 6.557885 4.576309 44 H 2.806421 5.154479 2.687432 3.641700 2.564513 45 H 4.106436 4.594268 3.791859 2.555333 3.019867 46 H 4.248287 7.414987 6.252131 2.655723 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514400 48 H 3.065556 7.890621 5.742585 3.750281 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313421 0.000000 38 H 4.713317 2.457661 0.000000 39 H 6.301528 4.959276 4.305051 0.000000 40 H 4.762305 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811192 10.096615 7.340897 5.439291 42 H 11.095206 12.250915 13.927989 11.582135 9.496016 43 H 9.728918 11.173570 13.144591 11.552277 9.241175 44 H 6.036946 7.111093 9.066891 8.311514 6.116890 45 H 4.828994 5.526229 7.346997 6.683763 4.608276 46 H 5.810312 6.879193 8.455286 6.376653 4.040543 47 H 5.373044 6.965508 8.863769 7.540634 5.153414 48 H 6.703483 8.112984 9.925166 8.087672 5.702429 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985223 4.530357 0.000000 45 H 4.567435 7.199675 6.085394 1.772528 0.000000 46 H 3.495128 6.394543 6.057688 4.767560 4.406539 47 H 4.897052 6.874102 5.985669 4.912788 4.822188 48 H 3.556630 5.132394 4.544119 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583845440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000016 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3283 3022. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3108 759. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000063 -0.000000113 -0.000000104 2 9 0.000000198 0.000000588 0.000000281 3 9 0.000000251 0.000000882 0.000000214 4 8 0.000000071 0.000000168 -0.000000130 5 7 0.000000139 0.000000102 0.000000635 6 7 0.000000040 -0.000000170 0.000000503 7 7 0.000000283 0.000000131 0.000000756 8 7 -0.000000053 -0.000000139 -0.000000265 9 7 -0.000000408 -0.000001294 -0.000000633 10 6 0.000000041 -0.000000204 0.000000675 11 6 0.000000134 0.000000037 0.000000651 12 6 0.000000214 0.000000107 0.000000265 13 6 0.000000058 0.000000289 0.000000113 14 6 0.000000022 0.000000114 -0.000000123 15 6 -0.000000021 0.000000474 -0.000000289 16 6 -0.000000058 0.000000015 -0.000000149 17 6 -0.000000133 -0.000000308 -0.000000430 18 6 -0.000000142 -0.000000399 -0.000000172 19 6 -0.000000340 -0.000001149 -0.000000569 20 6 -0.000000213 -0.000000522 -0.000000475 21 6 -0.000000264 -0.000000810 -0.000000424 22 6 -0.000000339 -0.000000975 -0.000000461 23 6 -0.000000305 -0.000000952 -0.000000472 24 6 -0.000000254 -0.000000696 -0.000000515 25 6 -0.000000249 -0.000000467 -0.000000427 26 6 0.000000205 0.000000450 0.000000189 27 6 0.000000182 0.000000561 0.000000172 28 6 0.000000144 0.000000862 0.000000211 29 6 0.000000334 0.000000924 0.000000367 30 6 0.000000249 0.000000871 0.000000422 31 6 0.000000122 0.000000691 0.000000211 32 1 0.000000127 -0.000000265 0.000000725 33 1 0.000000241 0.000000355 0.000000754 34 1 -0.000000065 -0.000000038 0.000000051 35 1 0.000000103 0.000000369 0.000000009 36 1 -0.000000212 -0.000000486 -0.000000378 37 1 -0.000000253 -0.000000863 -0.000000347 38 1 -0.000000362 -0.000001173 -0.000000485 39 1 -0.000000253 -0.000000663 -0.000000530 40 1 -0.000000142 -0.000000348 -0.000000393 41 1 0.000000107 0.000000464 0.000000109 42 1 0.000000327 0.000001136 0.000000418 43 1 0.000000316 0.000000981 0.000000441 44 1 0.000000129 0.000000154 0.000000454 45 1 0.000000044 -0.000000075 0.000000255 46 1 0.000000002 0.000000360 -0.000000384 47 1 -0.000000011 0.000000415 -0.000000464 48 1 0.000000060 0.000000608 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000445 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 0.000000033 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= -3.96D-11 DEPred=-1.06D-11 R= 3.74D+00 Trust test= 3.74D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -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 --- 0.00223 0.00244 0.00307 0.00389 0.00472 Eigenvalues --- 0.00812 0.00949 0.01345 0.01479 0.01633 Eigenvalues --- 0.01795 0.01904 0.02037 0.02068 0.02074 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02264 0.02285 0.02297 0.02404 Eigenvalues --- 0.02467 0.02490 0.03102 0.04532 0.04718 Eigenvalues --- 0.04842 0.05165 0.05490 0.05556 0.05580 Eigenvalues --- 0.05682 0.06051 0.06261 0.06612 0.07160 Eigenvalues --- 0.07434 0.08435 0.08776 0.09805 0.12593 Eigenvalues --- 0.15138 0.15407 0.15795 0.15939 0.15963 Eigenvalues --- 0.15993 0.16002 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16133 0.16198 0.17005 0.18748 Eigenvalues --- 0.19281 0.19494 0.20884 0.21582 0.22044 Eigenvalues --- 0.22261 0.22541 0.23011 0.23394 0.23699 Eigenvalues --- 0.24050 0.24513 0.24643 0.24839 0.25015 Eigenvalues --- 0.25065 0.25201 0.25811 0.26033 0.26989 Eigenvalues --- 0.27338 0.28843 0.29390 0.29958 0.31209 Eigenvalues --- 0.32594 0.33684 0.34410 0.34447 0.34530 Eigenvalues --- 0.34666 0.34712 0.34825 0.34877 0.35346 Eigenvalues --- 0.35414 0.35448 0.35462 0.35495 0.35524 Eigenvalues --- 0.35721 0.35978 0.36067 0.36643 0.36800 Eigenvalues --- 0.39215 0.40702 0.41015 0.41893 0.42337 Eigenvalues --- 0.43152 0.44122 0.45265 0.45498 0.46499 Eigenvalues --- 0.46730 0.46856 0.47085 0.47508 0.47750 Eigenvalues --- 0.47978 0.48375 0.49288 0.51094 0.52419 Eigenvalues --- 0.52791 0.54120 0.54273 0.56303 0.59311 Eigenvalues --- 0.63835 0.67425 1.26150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.04597875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22791354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.885004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977250 6.694372 2 9 0 -2.005374 10.811610 2.790466 3 9 0 2.380428 9.362862 -0.051220 4 8 0 1.084752 8.431529 4.468647 5 7 0 1.112910 11.206998 5.095353 6 7 0 2.111528 10.935098 5.962647 7 7 0 2.702796 12.624625 4.577914 8 7 0 -0.487057 7.380678 6.491407 9 7 0 3.763376 4.203127 11.978396 10 6 0 3.037984 11.809900 5.611600 11 6 0 1.483561 12.211753 4.279363 12 6 0 -0.111175 10.438712 5.109425 13 6 0 -0.054420 9.196621 4.176824 14 6 0 -1.350910 8.340590 4.375886 15 6 0 -1.363111 7.114367 3.453561 16 6 0 -1.472200 7.893355 5.806945 17 6 0 -2.182726 7.278566 8.051757 18 6 0 -0.862547 7.032625 7.771373 19 6 0 2.980400 4.686042 11.266890 20 6 0 0.125102 6.437946 8.682746 21 6 0 -0.109192 6.369106 10.064293 22 6 0 0.820806 5.793640 10.914435 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266426 5.349701 9.015736 25 6 0 1.326848 5.924542 8.174059 26 6 0 0.065209 9.648515 2.725257 27 6 0 1.182086 9.293444 1.967006 28 6 0 1.293242 9.720935 0.652486 29 6 0 0.324970 10.502239 0.040650 30 6 0 -0.793884 10.863898 0.784490 31 6 0 -0.902678 10.436145 2.097903 32 1 0 3.987975 11.865129 6.126142 33 1 0 0.841881 12.607225 3.504384 34 1 0 0.914041 7.995902 5.326338 35 1 0 -2.211647 8.972416 4.139678 36 1 0 -2.732901 7.070633 8.958192 37 1 0 -1.018919 6.784535 10.485367 38 1 0 0.632218 5.747659 11.981603 39 1 0 3.191823 4.952222 8.612751 40 1 0 1.515718 5.973347 7.107560 41 1 0 1.958473 8.684675 2.413068 42 1 0 0.446204 10.817713 -0.989488 43 1 0 -1.583706 11.472974 0.358733 44 1 0 -0.939513 11.090525 4.826720 45 1 0 -0.259668 10.114532 6.140912 46 1 0 -0.479555 6.497710 3.633355 47 1 0 -2.255040 6.509370 3.635959 48 1 0 -1.366250 7.421433 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441768 3.897760 5.612010 2.845484 0.000000 6 N 5.920273 5.198737 6.221803 3.090980 1.350321 7 N 7.628560 5.352463 5.672028 4.495782 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376024 9 N 9.350310 12.703094 13.162336 9.025006 10.171306 10 C 7.203511 5.864370 6.203863 4.066306 2.082285 11 C 6.599084 4.043499 5.260656 3.805913 1.346386 12 C 4.088021 3.017385 5.830763 2.422730 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879387 2.439124 3.847641 15 C 3.716402 3.810748 5.599402 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935759 4.262556 17 C 1.715142 6.339955 9.530210 4.984417 5.918962 18 C 2.543650 6.355801 8.782929 4.081287 5.337499 19 C 8.190297 11.585780 12.261004 7.989885 9.170510 20 C 3.983503 7.641128 9.482815 4.759614 6.048885 21 C 4.700519 8.731547 10.839021 6.081968 7.041953 22 C 6.074956 9.958223 11.636897 6.969671 7.953081 23 C 6.765800 10.227047 11.220423 6.775629 8.001835 24 C 6.297190 9.318515 9.916055 5.618722 7.141984 25 C 4.981782 7.998138 8.977042 4.480365 6.117887 26 C 5.265522 2.375785 3.626384 2.357951 3.023888 27 C 6.424481 3.625302 2.348207 2.647751 3.667837 28 C 7.594248 4.079387 1.343648 4.033500 4.688280 29 C 7.840136 3.617692 2.351920 4.946945 5.164064 30 C 6.926089 2.344009 3.609401 4.797782 4.726216 31 C 5.605757 1.355196 4.068102 3.686298 3.693442 32 H 7.985889 6.939515 6.856045 4.792243 3.124365 33 H 6.789749 3.441043 5.053251 4.292462 2.136650 34 H 4.112712 4.783497 5.739077 0.977009 3.225529 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250175 10.609898 6.048349 6.842609 37 H 4.424841 8.740819 11.367629 6.583231 7.290756 38 H 6.772131 10.820235 12.685218 7.990773 8.800903 39 H 7.122530 9.759216 9.755845 5.806800 7.471024 40 H 4.925249 7.378631 7.967727 3.632114 5.621596 41 H 6.562391 4.514240 2.590502 2.247860 3.777796 42 H 8.873689 4.505365 2.595797 5.991065 6.133622 43 H 7.366600 2.555099 4.509434 5.767361 5.456926 44 H 4.157029 2.315207 6.148262 3.360971 2.073203 45 H 3.491422 3.841731 6.773302 2.726982 2.042216 46 H 4.211113 4.652776 5.474001 2.623819 5.181773 47 H 3.465804 4.391635 6.574593 3.942370 5.961596 48 H 4.611162 3.471376 4.882540 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434651 6.429276 0.000000 9 N 9.178087 11.261154 7.633483 0.000000 10 C 1.321678 1.358174 5.728697 9.946119 0.000000 11 C 2.204004 1.321411 5.667077 11.340669 2.086282 12 C 2.432036 3.602659 3.376794 10.053728 3.471244 13 C 3.301938 4.417502 2.973569 10.018736 4.295436 14 C 4.608445 5.901381 2.478528 10.053491 5.729354 15 C 5.741656 6.939647 3.172838 10.364797 6.787842 16 C 4.703142 6.428532 1.304543 8.894709 5.976557 17 C 6.014584 8.032201 2.306601 7.760989 7.330972 18 C 5.229331 7.360727 1.378566 6.863256 6.534608 19 C 8.242611 10.384631 6.487646 1.162970 9.095877 20 C 5.618648 7.859335 2.462813 5.393771 6.839203 21 C 6.527127 8.782889 3.732502 4.832395 7.702819 22 C 7.254017 9.505564 4.877743 3.510052 8.320536 23 C 7.185691 9.394225 5.090325 2.592351 8.158662 24 C 6.367261 8.532831 4.251914 3.511815 7.342861 25 C 5.532788 7.727651 2.870871 4.834555 6.643163 26 C 4.040224 4.387075 4.430798 11.355584 4.673323 27 C 4.418601 4.497350 5.187959 11.523989 4.802080 28 C 5.508320 5.082051 6.537528 12.838381 5.656918 29 C 6.200742 5.544848 7.212198 13.928792 6.332923 30 C 5.937996 5.451329 6.692971 13.799928 6.235313 31 C 4.926524 4.892784 5.367634 12.579616 5.455464 32 H 2.100652 2.150704 6.345835 9.643941 1.081798 33 H 3.232811 2.148434 6.164834 12.287102 3.146260 34 H 3.236933 5.018451 1.923269 8.170296 4.374824 35 H 5.085781 6.138601 3.322419 10.949544 6.146258 36 H 6.883013 8.920788 3.350368 7.716595 8.183118 37 H 6.890709 9.102516 4.073079 5.635881 8.091128 38 H 8.082433 10.314774 5.836247 3.491381 9.116765 39 H 6.632111 8.682444 4.892000 3.495051 7.487210 40 H 5.126870 7.214414 2.524151 5.648954 6.214543 41 H 4.205632 4.556729 4.930910 10.716224 4.600324 42 H 7.149773 6.273205 8.285407 14.930586 7.160735 43 H 6.734086 6.123878 7.453805 14.712530 7.004723 44 H 3.259347 3.960023 4.091315 10.986351 4.117526 45 H 2.515488 4.185657 2.765593 9.230700 3.745524 46 H 5.641784 6.968402 2.991346 9.638842 6.671274 47 H 6.638333 7.928667 3.469658 10.542123 7.746927 48 H 6.090850 6.953589 4.180228 11.327960 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386285 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896511 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969472 2.523073 1.504214 2.481359 17 C 7.211723 4.789067 4.819100 3.915589 4.673557 18 C 6.672460 4.387705 4.272789 3.671321 4.347498 19 C 10.377976 8.975825 8.934455 8.921990 9.263420 20 C 7.387289 5.369412 5.286383 4.934340 5.478750 21 C 8.374891 6.411897 6.531472 6.147079 6.769749 22 C 9.255032 7.492892 7.598796 7.345470 7.885332 23 C 9.259110 7.685866 7.634347 7.544826 7.934190 24 C 8.374597 6.841805 6.603044 6.599905 6.872073 25 C 7.397448 5.642484 5.347175 5.237728 5.561894 26 C 3.316197 2.517892 1.524981 2.537842 2.998738 27 C 3.735560 3.585940 2.534092 3.623080 3.665550 28 C 4.403934 4.727779 3.809470 4.770808 4.657943 29 C 4.715025 5.087901 4.353908 5.125970 5.096592 30 C 4.383789 4.399083 3.851565 4.424419 4.637558 31 C 3.688590 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221276 6.632455 7.638491 33 H 1.081084 2.861279 3.589952 4.875657 5.919127 34 H 4.381085 2.658090 1.923804 2.480357 3.077307 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130259 5.747209 5.878397 4.951789 5.672671 37 H 8.615775 6.563365 6.822472 6.313262 7.047946 38 H 10.091273 8.353769 8.560454 8.276655 8.864352 39 H 8.625382 7.299635 6.944816 7.075909 7.213844 40 H 6.849631 5.155465 4.630771 4.613398 4.789708 41 H 4.018567 3.824974 2.724823 3.863038 3.818561 42 H 5.547995 6.136045 5.437770 6.176811 6.060451 43 H 5.032421 5.080070 4.700885 5.099367 5.350147 44 H 2.725444 1.091295 2.189207 2.816850 4.227863 45 H 3.301901 1.091380 2.177689 2.730018 4.176174 46 H 6.076302 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880669 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299707 6.767793 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868539 8.753722 29 C 6.579229 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739381 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771878 32 H 6.759466 7.926039 7.041835 8.887170 7.135287 33 H 5.733876 7.630298 7.224156 11.294906 8.086359 34 H 2.436318 4.187176 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829345 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034054 2.686795 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768498 6.907814 42 H 7.643536 10.058873 9.632880 13.936941 10.622502 43 H 6.519901 8.782624 8.670870 13.633832 9.877283 44 H 3.386221 5.145626 5.014325 9.892367 6.135865 45 H 2.552527 3.923287 3.538363 8.138931 4.486229 46 H 2.767249 4.799250 4.189989 8.574630 5.085816 47 H 2.690992 4.482874 4.394824 9.432150 5.580344 48 H 3.436270 5.707382 5.404080 10.242601 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040298 9.082601 9.038866 7.930655 6.719312 27 C 8.705470 9.614346 9.370981 8.149448 7.063849 28 C 10.088790 10.997930 10.730238 9.486766 8.425425 29 C 10.851023 11.859847 11.718468 10.529486 9.386768 30 C 10.333765 11.442488 11.463917 10.369440 9.137859 31 C 8.979632 10.112096 10.194820 9.152680 7.889551 32 H 7.905825 8.355938 8.091672 7.332413 6.823938 33 H 9.102256 10.066491 10.126401 9.223664 8.166964 34 H 5.112894 6.007120 5.854244 4.737403 3.545484 35 H 6.804308 8.074511 8.404142 7.546731 6.171443 36 H 2.932482 4.252815 5.275412 5.287550 4.290682 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051277 8.676759 7.403520 6.419213 42 H 11.928312 12.926137 12.755881 11.546292 10.425413 43 H 11.064427 12.225357 12.329759 11.281032 10.016773 44 H 7.100240 8.259298 8.573396 7.796343 6.559608 45 H 5.426212 6.528710 6.830070 6.111414 4.920034 46 H 6.442877 7.429723 7.308386 6.150476 4.920325 47 H 6.778482 7.934061 8.088427 7.122534 5.810878 48 H 7.832887 8.935624 8.935812 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645130 5.637818 6.466843 7.232447 7.238914 33 H 3.156616 3.668844 4.082613 4.086028 3.621153 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104271 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342483 9.148854 10.519224 11.167787 10.526103 38 H 10.060722 10.638003 12.023842 12.856391 12.392942 39 H 8.154353 8.188479 9.471592 10.606718 10.588458 40 H 5.900460 6.128594 7.467389 8.477616 8.320635 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639643 5.960344 5.406271 48 H 2.666760 3.192207 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495167 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005963 4.958732 0.000000 35 H 2.832798 7.123842 4.789516 3.483054 0.000000 36 H 7.857477 8.727993 8.554352 5.229404 5.206396 37 H 9.148623 8.359680 9.279031 5.640862 6.817418 38 H 11.046508 9.108840 10.906917 7.030404 8.943289 39 H 9.448894 7.389544 9.498248 5.025216 8.085038 40 H 7.131752 6.464390 7.579267 2.761431 5.629920 41 H 3.369445 5.293495 4.221866 3.170550 4.522596 42 H 3.390731 8.017070 4.853226 6.933335 6.064456 43 H 2.136241 8.028724 4.130995 6.557886 4.576313 44 H 2.806423 5.154479 2.687437 3.641699 2.564514 45 H 4.106436 4.594266 3.791861 2.555331 3.019865 46 H 4.248284 7.414984 6.252120 2.655726 3.062789 47 H 4.428777 8.594207 6.840473 3.887189 2.514401 48 H 3.065555 7.890622 5.742577 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313406 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301536 4.959275 4.305051 0.000000 40 H 4.762315 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811208 10.096627 7.340874 5.439264 42 H 11.095207 12.250934 13.928002 11.582116 9.495996 43 H 9.728922 11.173591 13.144605 11.552259 9.241158 44 H 6.036955 7.111128 9.066913 8.311483 6.116855 45 H 4.829002 5.526267 7.347020 6.683728 4.608234 46 H 5.810309 6.879189 8.455286 6.376671 4.040566 47 H 5.373037 6.965493 8.863760 7.540656 5.153441 48 H 6.703479 8.112981 9.925166 8.087685 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772527 0.000000 46 H 3.495124 6.394539 6.057685 4.767560 4.406540 47 H 4.897050 6.874103 5.985671 4.912790 4.822187 48 H 3.556632 5.132394 4.544118 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586191145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000013 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2251 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000003 -0.000000065 -0.000000203 2 9 0.000000208 0.000000548 0.000000342 3 9 0.000000227 0.000000897 0.000000215 4 8 0.000000077 0.000000123 -0.000000069 5 7 -0.000000004 0.000000010 0.000000326 6 7 0.000000183 -0.000000123 0.000000729 7 7 0.000000022 -0.000000002 0.000000938 8 7 -0.000000077 -0.000000100 -0.000000290 9 7 -0.000000469 -0.000001256 -0.000000685 10 6 0.000000249 -0.000000133 0.000000466 11 6 0.000000376 0.000000301 0.000000707 12 6 0.000000051 -0.000000018 0.000000290 13 6 0.000000093 0.000000260 0.000000103 14 6 0.000000054 0.000000236 -0.000000079 15 6 0.000000014 0.000000421 -0.000000295 16 6 -0.000000110 -0.000000006 -0.000000236 17 6 -0.000000181 -0.000000353 -0.000000338 18 6 -0.000000174 -0.000000388 -0.000000177 19 6 -0.000000173 -0.000001271 -0.000000410 20 6 -0.000000180 -0.000000561 -0.000000365 21 6 -0.000000273 -0.000000764 -0.000000445 22 6 -0.000000376 -0.000000936 -0.000000452 23 6 -0.000000394 -0.000000889 -0.000000563 24 6 -0.000000290 -0.000000690 -0.000000625 25 6 -0.000000212 -0.000000540 -0.000000405 26 6 0.000000136 0.000000526 0.000000182 27 6 0.000000174 0.000000577 0.000000158 28 6 0.000000227 0.000000791 0.000000259 29 6 0.000000294 0.000000974 0.000000333 30 6 0.000000268 0.000000868 0.000000374 31 6 0.000000164 0.000000648 0.000000300 32 1 0.000000082 -0.000000278 0.000000724 33 1 0.000000233 0.000000301 0.000000753 34 1 -0.000000029 -0.000000031 0.000000024 35 1 0.000000060 0.000000359 -0.000000024 36 1 -0.000000169 -0.000000508 -0.000000356 37 1 -0.000000243 -0.000000808 -0.000000348 38 1 -0.000000333 -0.000001156 -0.000000443 39 1 -0.000000245 -0.000000709 -0.000000520 40 1 -0.000000170 -0.000000359 -0.000000421 41 1 0.000000109 0.000000480 0.000000086 42 1 0.000000330 0.000001130 0.000000408 43 1 0.000000299 0.000000979 0.000000455 44 1 0.000000115 0.000000188 0.000000368 45 1 0.000000022 -0.000000090 0.000000304 46 1 -0.000000018 0.000000364 -0.000000391 47 1 -0.000000015 0.000000436 -0.000000447 48 1 0.000000069 0.000000619 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000446 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 0.000000042 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= 1.50D-11 DEPred=-7.89D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -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 --- 0.00234 0.00249 0.00297 0.00400 0.00418 Eigenvalues --- 0.00811 0.00954 0.01345 0.01473 0.01633 Eigenvalues --- 0.01795 0.01904 0.02037 0.02067 0.02074 Eigenvalues --- 0.02129 0.02144 0.02153 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02265 0.02280 0.02299 0.02404 Eigenvalues --- 0.02468 0.02491 0.03103 0.04527 0.04716 Eigenvalues --- 0.04823 0.05166 0.05488 0.05560 0.05588 Eigenvalues --- 0.05749 0.06092 0.06252 0.06625 0.07307 Eigenvalues --- 0.07404 0.08432 0.08755 0.09822 0.12571 Eigenvalues --- 0.15131 0.15402 0.15801 0.15938 0.15953 Eigenvalues --- 0.15992 0.16002 0.16004 0.16014 0.16020 Eigenvalues --- 0.16038 0.16138 0.16198 0.16982 0.18774 Eigenvalues --- 0.19269 0.19387 0.20859 0.21579 0.22046 Eigenvalues --- 0.22366 0.22629 0.23016 0.23391 0.23700 Eigenvalues --- 0.24047 0.24465 0.24652 0.24840 0.25020 Eigenvalues --- 0.25065 0.25199 0.25807 0.26030 0.26967 Eigenvalues --- 0.27319 0.28792 0.29389 0.29949 0.31210 Eigenvalues --- 0.32599 0.33678 0.34404 0.34446 0.34529 Eigenvalues --- 0.34658 0.34715 0.34823 0.34872 0.35347 Eigenvalues --- 0.35414 0.35449 0.35462 0.35494 0.35524 Eigenvalues --- 0.35720 0.35977 0.36070 0.36632 0.36788 Eigenvalues --- 0.39213 0.40679 0.41105 0.41961 0.42328 Eigenvalues --- 0.43158 0.44068 0.45254 0.45479 0.46466 Eigenvalues --- 0.46735 0.46858 0.47015 0.47513 0.47754 Eigenvalues --- 0.47985 0.48412 0.49233 0.51096 0.52371 Eigenvalues --- 0.52921 0.54110 0.54322 0.56330 0.59312 Eigenvalues --- 0.63816 0.67386 1.26186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.98933070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34233482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 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2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 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2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 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0.00000 0.00000 3.14115 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11619 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13362 0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.096219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.977260 6.694373 2 9 0 -2.005376 10.811600 2.790463 3 9 0 2.380437 9.362872 -0.051216 4 8 0 1.084758 8.431534 4.468650 5 7 0 1.112901 11.207005 5.095353 6 7 0 2.111521 10.935110 5.962645 7 7 0 2.702774 12.624649 4.577921 8 7 0 -0.487054 7.380673 6.491405 9 7 0 3.763366 4.203103 11.978393 10 6 0 3.037970 11.809921 5.611602 11 6 0 1.483543 12.211769 4.279369 12 6 0 -0.111180 10.438712 5.109424 13 6 0 -0.054417 9.196621 4.176825 14 6 0 -1.350905 8.340584 4.375883 15 6 0 -1.363097 7.114360 3.453561 16 6 0 -1.472196 7.893353 5.806943 17 6 0 -2.182720 7.278576 8.051759 18 6 0 -0.862543 7.032627 7.771372 19 6 0 2.980392 4.686022 11.266887 20 6 0 0.125104 6.437944 8.682745 21 6 0 -0.109172 6.369143 10.064297 22 6 0 0.820823 5.793671 10.914439 23 6 0 2.016782 5.278585 10.393127 24 6 0 2.266404 5.349650 9.015728 25 6 0 1.326829 5.924497 8.174052 26 6 0 0.065213 9.648515 2.725257 27 6 0 1.182093 9.293450 1.967008 28 6 0 1.293248 9.720940 0.652488 29 6 0 0.324973 10.502239 0.040651 30 6 0 -0.793884 10.863893 0.784489 31 6 0 -0.902677 10.436140 2.097902 32 1 0 3.987960 11.865156 6.126143 33 1 0 0.841859 12.607239 3.504392 34 1 0 0.914046 7.995904 5.326339 35 1 0 -2.211643 8.972406 4.139671 36 1 0 -2.732893 7.070647 8.958196 37 1 0 -1.018881 6.784608 10.485374 38 1 0 0.632251 5.747720 11.981611 39 1 0 3.191785 4.952137 8.612739 40 1 0 1.515684 5.973273 7.107549 41 1 0 1.958481 8.684684 2.413071 42 1 0 0.446207 10.817713 -0.989487 43 1 0 -1.583708 11.472965 0.358731 44 1 0 -0.939521 11.090520 4.826717 45 1 0 -0.259673 10.114532 6.140912 46 1 0 -0.479540 6.497705 3.633361 47 1 0 -2.255025 6.509361 3.635956 48 1 0 -1.366232 7.421423 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918717 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246169 4.793263 0.000000 5 N 5.441755 3.897757 5.612009 2.845486 0.000000 6 N 5.920263 5.198734 6.221798 3.090980 1.350321 7 N 7.628546 5.352459 5.672037 4.495790 2.192064 8 N 2.556261 5.270060 7.413333 2.768833 4.376030 9 N 9.350309 12.703097 13.162340 9.025010 10.171325 10 C 7.203500 5.864367 6.203863 4.066310 2.082285 11 C 6.599069 4.043496 5.260665 3.805921 1.346386 12 C 4.088008 3.017383 5.830763 2.422731 1.445284 13 C 4.036463 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716410 3.810749 5.599403 2.959282 5.057251 16 C 1.738193 4.230792 7.163819 2.935759 4.262555 17 C 1.715143 6.339948 9.530210 4.984415 5.918953 18 C 2.543650 6.355797 8.782930 4.081286 5.337498 19 C 8.190296 11.585782 12.261008 7.989888 9.170527 20 C 3.983503 7.641126 9.482817 4.759614 6.048890 21 C 4.700520 8.731534 10.839012 6.081956 7.041930 22 C 6.074957 9.958212 11.636889 6.969661 7.953066 23 C 6.765799 10.227048 11.220426 6.775631 8.001849 24 C 6.297188 9.318526 9.916070 5.618738 7.142025 25 C 4.981779 7.998149 8.977057 4.480383 6.117928 26 C 5.265517 2.375785 3.626384 2.357951 3.023887 27 C 6.424479 3.625302 2.348207 2.647752 3.667836 28 C 7.594246 4.079387 1.343648 4.033501 4.688279 29 C 7.840132 3.617692 2.351920 4.946946 5.164062 30 C 6.926083 2.344010 3.609401 4.797782 4.726214 31 C 5.605751 1.355196 4.068102 3.686298 3.693440 32 H 7.985879 6.939511 6.856043 4.792247 3.124366 33 H 6.789733 3.441040 5.053266 4.292471 2.136650 34 H 4.112711 4.783496 5.739077 0.977009 3.225534 35 H 2.843149 2.290315 6.229222 3.356640 4.118173 36 H 2.449580 7.250168 10.609899 6.048346 6.842598 37 H 4.424843 8.740794 11.367609 6.583208 7.290707 38 H 6.772133 10.820219 12.685204 7.990757 8.800873 39 H 7.122527 9.759236 9.755870 5.806827 7.471087 40 H 4.925245 7.378652 7.967754 3.632152 5.621665 41 H 6.562392 4.514240 2.590502 2.247862 3.777796 42 H 8.873685 4.505365 2.595797 5.991065 6.133621 43 H 7.366593 2.555098 4.509434 5.767361 5.456924 44 H 4.157013 2.315204 6.148262 3.360971 2.073203 45 H 3.491407 3.841730 6.773302 2.726982 2.042217 46 H 4.211119 4.652778 5.474007 2.623819 5.181775 47 H 3.465817 4.391634 6.574593 3.942370 5.961596 48 H 4.611170 3.471380 4.882538 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434660 6.429285 0.000000 9 N 9.178112 11.261185 7.633483 0.000000 10 C 1.321678 1.358174 5.728707 9.946150 0.000000 11 C 2.204004 1.321411 5.667084 11.340692 2.086282 12 C 2.432036 3.602659 3.376797 10.053739 3.471245 13 C 3.301937 4.417506 2.973571 10.018740 4.295437 14 C 4.608445 5.901384 2.478527 10.053490 5.729355 15 C 5.741655 6.939652 3.172833 10.364786 6.787844 16 C 4.703144 6.428533 1.304543 8.894709 5.976559 17 C 6.014578 8.032191 2.306602 7.760988 7.330965 18 C 5.229333 7.360728 1.378566 6.863255 6.534611 19 C 8.242634 10.384658 6.487646 1.162970 9.095905 20 C 5.618657 7.859344 2.462813 5.393770 6.839214 21 C 6.527104 8.782865 3.732499 4.832395 7.702795 22 C 7.254003 9.505549 4.877740 3.510052 8.320522 23 C 7.185710 9.394246 5.090325 2.592351 8.158686 24 C 6.367312 8.532887 4.251916 3.511815 7.342921 25 C 5.532838 7.727704 2.870874 4.834555 6.643219 26 C 4.040221 4.387079 4.430799 11.355588 4.673323 27 C 4.418597 4.497358 5.187961 11.523994 4.802080 28 C 5.508316 5.082057 6.537529 12.838385 5.656917 29 C 6.200738 5.544852 7.212198 13.928796 6.332921 30 C 5.937992 5.451330 6.692971 13.799932 6.235310 31 C 4.926520 4.892784 5.367634 12.579619 5.455462 32 H 2.100652 2.150704 6.345846 9.643978 1.081798 33 H 3.232811 2.148434 6.164840 12.287123 3.146260 34 H 3.236938 5.018462 1.923270 8.170299 4.374832 35 H 5.085783 6.138602 3.322420 10.949546 6.146259 36 H 6.883005 8.920775 3.350368 7.716592 8.183108 37 H 6.890658 9.102461 4.073073 5.635882 8.091073 38 H 8.082401 10.314739 5.836243 3.491381 9.116730 39 H 6.632189 8.682530 4.892004 3.495051 7.487302 40 H 5.126953 7.214499 2.524157 5.648955 6.214633 41 H 4.205628 4.556739 4.930912 10.716228 4.600326 42 H 7.149769 6.273208 8.285407 14.930590 7.160733 43 H 6.734082 6.123876 7.453804 14.712533 7.004720 44 H 3.259348 3.960021 4.091317 10.986361 4.117526 45 H 2.515490 4.185656 2.765598 9.230711 3.745525 46 H 5.641784 6.968411 2.991338 9.638828 6.671278 47 H 6.638333 7.928671 3.469653 10.542111 7.746929 48 H 6.090848 6.953593 4.180223 11.327949 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969470 2.523072 1.504214 2.481359 17 C 7.211713 4.789057 4.819096 3.915589 4.673561 18 C 6.672459 4.387702 4.272787 3.671320 4.347497 19 C 10.377997 8.975835 8.934458 8.921989 9.263411 20 C 7.387295 5.369413 5.286383 4.934339 5.478745 21 C 8.374868 6.411877 6.531459 6.147075 6.769749 22 C 9.255017 7.492879 7.598787 7.345466 7.885330 23 C 9.259127 7.685874 7.634349 7.544824 7.934181 24 C 8.374643 6.841832 6.603058 6.599907 6.872058 25 C 7.397493 5.642513 5.347191 5.237730 5.561880 26 C 3.316201 2.517892 1.524981 2.537841 2.998740 27 C 3.735569 3.585940 2.534092 3.623080 3.665551 28 C 4.403942 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087900 4.353908 5.125969 5.096594 30 C 4.383791 4.399082 3.851565 4.424418 4.637559 31 C 3.688590 3.113798 2.564737 3.127533 3.617185 32 H 3.130947 4.457737 5.221278 6.632458 7.638493 33 H 1.081084 2.861279 3.589957 4.875659 5.919133 34 H 4.381095 2.658092 1.923805 2.480357 3.077304 35 H 4.916033 2.739054 2.169165 1.093557 2.154789 36 H 8.130245 5.747198 5.878394 4.951790 5.672676 37 H 8.615724 6.563325 6.822447 6.313254 7.047951 38 H 10.091241 8.353744 8.560439 8.276650 8.864352 39 H 8.625453 7.299678 6.944840 7.075913 7.213825 40 H 6.849705 5.155515 4.630802 4.613403 4.789686 41 H 4.018577 3.824975 2.724824 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032420 5.080069 4.700884 5.099365 5.350148 44 H 2.725441 1.091295 2.189206 2.816848 4.227863 45 H 3.301900 1.091380 2.177689 2.730018 4.176174 46 H 6.076310 4.224451 2.785718 2.169521 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433515 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029353 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944157 3.764458 2.453140 2.424959 25 C 4.161026 3.763697 2.486655 3.719371 1.402333 26 C 3.865360 6.248315 5.759069 10.299711 6.767793 27 C 4.873461 7.239190 6.556104 10.533281 7.373755 28 C 6.128309 8.532099 7.909044 11.868543 8.753722 29 C 6.579228 8.992129 8.556428 12.919288 9.552185 30 C 5.874459 8.221714 7.968679 12.739384 9.100330 31 C 4.532892 6.859821 6.616175 11.498364 7.771877 32 H 6.759469 7.926033 7.041839 8.887204 7.135300 33 H 5.733874 7.630286 7.224154 11.294925 8.086364 34 H 2.436319 4.187175 3.172122 7.107405 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607430 2.940125 37 H 4.829340 2.742445 2.729791 4.583559 2.162949 38 H 6.867237 5.070632 4.648817 2.674286 3.408243 39 H 6.186757 5.883223 4.633996 2.675818 3.408380 40 H 3.782289 4.034047 2.686793 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768503 6.907816 42 H 7.643534 10.058871 9.632879 13.936945 10.622502 43 H 6.519898 8.782619 8.670866 13.633835 9.877281 44 H 3.386217 5.145615 5.014321 9.892376 6.135865 45 H 2.552525 3.923275 3.538360 8.138941 4.486231 46 H 2.767248 4.799253 4.189985 8.574616 5.085808 47 H 2.690993 4.482883 4.394824 9.432140 5.580340 48 H 3.436270 5.707386 5.404078 10.242590 6.527086 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040286 9.082592 9.038868 7.930669 6.719326 27 C 8.705460 9.614338 9.370983 8.149463 7.063865 28 C 10.088780 10.997921 10.730241 9.486780 8.425439 29 C 10.851012 11.859838 11.718470 10.529499 9.386781 30 C 10.333753 11.442479 11.463919 10.369452 9.137871 31 C 8.979620 10.112087 10.194821 9.152693 7.889564 32 H 7.905802 8.355924 8.091700 7.332481 6.824000 33 H 9.102233 10.066476 10.126415 9.223706 8.167004 34 H 5.112883 6.007111 5.854245 4.737417 3.545502 35 H 6.804304 8.074508 8.404142 7.546734 6.171447 36 H 2.932488 4.252817 5.275408 5.287543 4.290675 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257008 9.051269 8.676762 7.403536 6.419230 42 H 11.928301 12.926128 12.755883 11.546305 10.425426 43 H 11.064415 12.225347 12.329760 11.281044 10.016784 44 H 7.100220 8.259284 8.573403 7.796368 6.559633 45 H 5.426190 6.528696 6.830078 6.111442 4.920064 46 H 6.442875 7.429718 7.308373 6.150457 4.920306 47 H 6.778489 7.934064 8.088418 7.122514 5.810857 48 H 7.832886 8.935621 8.935802 7.822503 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645128 5.637817 6.466841 7.232444 7.238911 33 H 3.156624 3.668857 4.082626 4.086038 3.621158 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057349 4.104268 36 H 7.302351 8.315328 9.603054 10.032397 9.217264 37 H 8.342460 9.148832 10.519203 11.167765 10.526080 38 H 10.060706 10.637988 12.023827 12.856376 12.392926 39 H 8.154377 8.188504 9.471617 10.606741 10.588480 40 H 5.900487 6.128623 7.467416 8.477640 8.320658 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051194 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324005 3.654305 4.734725 5.439770 5.222881 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192206 3.928296 4.235705 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495164 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435994 5.005971 4.958741 0.000000 35 H 2.832796 7.123844 4.789516 3.483055 0.000000 36 H 7.857472 8.727984 8.554337 5.229403 5.206397 37 H 9.148600 8.359624 9.278981 5.640841 6.817410 38 H 11.046492 9.108803 10.906886 7.030390 8.943285 39 H 9.448916 7.389647 9.498313 5.025240 8.085044 40 H 7.131775 6.464486 7.579332 2.761469 5.629926 41 H 3.369445 5.293495 4.221880 3.170551 4.522595 42 H 3.390731 8.017066 4.853236 6.933336 6.064453 43 H 2.136240 8.028720 4.130997 6.557885 4.576309 44 H 2.806421 5.154478 2.687433 3.641701 2.564514 45 H 4.106436 4.594267 3.791859 2.555333 3.019868 46 H 4.248288 7.414988 6.252130 2.655721 3.062789 47 H 4.428776 8.594210 6.840477 3.887186 2.514400 48 H 3.065557 7.890621 5.742584 3.750279 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313424 0.000000 38 H 4.713318 2.457661 0.000000 39 H 6.301527 4.959276 4.305051 0.000000 40 H 4.762303 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811188 10.096613 7.340901 5.439296 42 H 11.095205 12.250912 13.927987 11.582139 9.496019 43 H 9.728917 11.173568 13.144589 11.552280 9.241179 44 H 6.036943 7.111088 9.066889 8.311522 6.116898 45 H 4.828990 5.526223 7.346995 6.683772 4.608286 46 H 5.810313 6.879192 8.455284 6.376646 4.040536 47 H 5.373047 6.965511 8.863770 7.540627 5.153407 48 H 6.703485 8.112984 9.925165 8.087667 5.702424 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985223 4.530357 0.000000 45 H 4.567435 7.199675 6.085394 1.772528 0.000000 46 H 3.495129 6.394544 6.057689 4.767560 4.406539 47 H 4.897052 6.874102 5.985670 4.912788 4.822187 48 H 3.556629 5.132395 4.544120 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583322554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000013 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2207. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3496 3412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2207. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3116 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000090 -0.000000112 -0.000000072 2 9 0.000000203 0.000000588 0.000000281 3 9 0.000000253 0.000000882 0.000000212 4 8 0.000000071 0.000000166 -0.000000159 5 7 0.000000165 0.000000099 0.000000658 6 7 0.000000004 -0.000000133 0.000000488 7 7 0.000000298 0.000000191 0.000000739 8 7 -0.000000049 -0.000000134 -0.000000247 9 7 -0.000000401 -0.000001295 -0.000000625 10 6 0.000000045 -0.000000284 0.000000690 11 6 0.000000065 -0.000000018 0.000000662 12 6 0.000000270 0.000000128 0.000000249 13 6 0.000000073 0.000000312 0.000000127 14 6 0.000000027 0.000000082 -0.000000139 15 6 -0.000000030 0.000000483 -0.000000284 16 6 -0.000000044 -0.000000004 -0.000000138 17 6 -0.000000122 -0.000000307 -0.000000462 18 6 -0.000000133 -0.000000405 -0.000000163 19 6 -0.000000420 -0.000001105 -0.000000648 20 6 -0.000000207 -0.000000516 -0.000000483 21 6 -0.000000248 -0.000000818 -0.000000451 22 6 -0.000000273 -0.000001006 -0.000000478 23 6 -0.000000308 -0.000000948 -0.000000458 24 6 -0.000000267 -0.000000697 -0.000000459 25 6 -0.000000258 -0.000000466 -0.000000402 26 6 0.000000218 0.000000446 0.000000179 27 6 0.000000185 0.000000556 0.000000173 28 6 0.000000127 0.000000871 0.000000205 29 6 0.000000352 0.000000919 0.000000366 30 6 0.000000245 0.000000870 0.000000434 31 6 0.000000104 0.000000690 0.000000197 32 1 0.000000143 -0.000000260 0.000000728 33 1 0.000000244 0.000000366 0.000000755 34 1 -0.000000076 -0.000000045 0.000000079 35 1 0.000000110 0.000000383 0.000000009 36 1 -0.000000218 -0.000000488 -0.000000376 37 1 -0.000000258 -0.000000866 -0.000000340 38 1 -0.000000363 -0.000001175 -0.000000496 39 1 -0.000000260 -0.000000655 -0.000000523 40 1 -0.000000136 -0.000000350 -0.000000388 41 1 0.000000099 0.000000467 0.000000112 42 1 0.000000328 0.000001136 0.000000419 43 1 0.000000315 0.000000982 0.000000439 44 1 0.000000127 0.000000147 0.000000458 45 1 0.000000038 -0.000000061 0.000000246 46 1 0.000000006 0.000000364 -0.000000382 47 1 -0.000000011 0.000000410 -0.000000467 48 1 0.000000058 0.000000608 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001295 RMS 0.000000446 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 0.000000041 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= -1.36D-11 DEPred=-1.10D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -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 --- 0.00224 0.00243 0.00307 0.00389 0.00472 Eigenvalues --- 0.00812 0.00949 0.01347 0.01481 0.01633 Eigenvalues --- 0.01795 0.01904 0.02036 0.02068 0.02074 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02264 0.02285 0.02298 0.02404 Eigenvalues --- 0.02468 0.02490 0.03102 0.04529 0.04722 Eigenvalues --- 0.04840 0.05165 0.05491 0.05555 0.05579 Eigenvalues --- 0.05690 0.06065 0.06272 0.06611 0.07153 Eigenvalues --- 0.07425 0.08435 0.08775 0.09803 0.12590 Eigenvalues --- 0.15135 0.15407 0.15797 0.15939 0.15966 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16039 0.16135 0.16210 0.17020 0.18766 Eigenvalues --- 0.19279 0.19500 0.20889 0.21576 0.22044 Eigenvalues --- 0.22254 0.22542 0.23016 0.23397 0.23698 Eigenvalues --- 0.24048 0.24509 0.24650 0.24841 0.25030 Eigenvalues --- 0.25065 0.25202 0.25813 0.26035 0.26988 Eigenvalues --- 0.27344 0.28847 0.29392 0.29932 0.31209 Eigenvalues --- 0.32587 0.33710 0.34419 0.34446 0.34531 Eigenvalues --- 0.34676 0.34722 0.34832 0.34891 0.35347 Eigenvalues --- 0.35414 0.35449 0.35463 0.35494 0.35525 Eigenvalues --- 0.35722 0.35978 0.36069 0.36671 0.36863 Eigenvalues --- 0.39190 0.40711 0.41074 0.41950 0.42333 Eigenvalues --- 0.43147 0.44115 0.45234 0.45476 0.46472 Eigenvalues --- 0.46726 0.46851 0.47093 0.47516 0.47785 Eigenvalues --- 0.47983 0.48388 0.49325 0.51114 0.52393 Eigenvalues --- 0.52822 0.54129 0.54227 0.56296 0.59322 Eigenvalues --- 0.63792 0.67460 1.26162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.00121006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24241979D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 -0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 -0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00000 -0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 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0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000024 0.000004 NO Predicted change in Energy=-1.068107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977251 6.694372 2 9 0 -2.005374 10.811610 2.790466 3 9 0 2.380428 9.362862 -0.051220 4 8 0 1.084753 8.431529 4.468647 5 7 0 1.112910 11.206998 5.095353 6 7 0 2.111529 10.935098 5.962645 7 7 0 2.702794 12.624626 4.577913 8 7 0 -0.487057 7.380677 6.491407 9 7 0 3.763376 4.203127 11.978397 10 6 0 3.037983 11.809900 5.611599 11 6 0 1.483560 12.211754 4.279364 12 6 0 -0.111175 10.438712 5.109425 13 6 0 -0.054419 9.196620 4.176824 14 6 0 -1.350910 8.340589 4.375886 15 6 0 -1.363111 7.114367 3.453561 16 6 0 -1.472200 7.893355 5.806945 17 6 0 -2.182725 7.278567 8.051757 18 6 0 -0.862547 7.032625 7.771373 19 6 0 2.980399 4.686041 11.266890 20 6 0 0.125102 6.437945 8.682746 21 6 0 -0.109191 6.369107 10.064293 22 6 0 0.820806 5.793641 10.914436 23 6 0 2.016786 5.278597 10.393130 24 6 0 2.266425 5.349699 9.015736 25 6 0 1.326847 5.924540 8.174059 26 6 0 0.065209 9.648515 2.725257 27 6 0 1.182087 9.293444 1.967006 28 6 0 1.293243 9.720935 0.652486 29 6 0 0.324970 10.502239 0.040650 30 6 0 -0.793884 10.863898 0.784490 31 6 0 -0.902678 10.436145 2.097903 32 1 0 3.987975 11.865130 6.126140 33 1 0 0.841879 12.607227 3.504386 34 1 0 0.914041 7.995902 5.326338 35 1 0 -2.211646 8.972416 4.139678 36 1 0 -2.732901 7.070635 8.958192 37 1 0 -1.018918 6.784538 10.485367 38 1 0 0.632219 5.747662 11.981603 39 1 0 3.191822 4.952219 8.612751 40 1 0 1.515717 5.973343 7.107560 41 1 0 1.958473 8.684675 2.413068 42 1 0 0.446204 10.817714 -0.989487 43 1 0 -1.583706 11.472974 0.358734 44 1 0 -0.939514 11.090524 4.826721 45 1 0 -0.259667 10.114531 6.140912 46 1 0 -0.479554 6.497709 3.633355 47 1 0 -2.255039 6.509369 3.635959 48 1 0 -1.366250 7.421432 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441767 3.897759 5.612009 2.845484 0.000000 6 N 5.920273 5.198736 6.221801 3.090980 1.350321 7 N 7.628559 5.352461 5.672028 4.495783 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376024 9 N 9.350310 12.703094 13.162336 9.025007 10.171307 10 C 7.203510 5.864369 6.203861 4.066306 2.082285 11 C 6.599083 4.043498 5.260657 3.805914 1.346386 12 C 4.088020 3.017385 5.830763 2.422730 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879387 2.439124 3.847641 15 C 3.716403 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230796 7.163819 2.935759 4.262556 17 C 1.715142 6.339955 9.530210 4.984417 5.918962 18 C 2.543650 6.355801 8.782929 4.081287 5.337499 19 C 8.190297 11.585780 12.261005 7.989885 9.170511 20 C 3.983503 7.641127 9.482815 4.759614 6.048885 21 C 4.700519 8.731546 10.839021 6.081968 7.041952 22 C 6.074956 9.958222 11.636897 6.969670 7.953080 23 C 6.765800 10.227047 11.220423 6.775629 8.001835 24 C 6.297190 9.318515 9.916056 5.618722 7.141985 25 C 4.981782 7.998138 8.977043 4.480366 6.117889 26 C 5.265521 2.375785 3.626384 2.357951 3.023888 27 C 6.424481 3.625302 2.348207 2.647751 3.667837 28 C 7.594248 4.079387 1.343648 4.033500 4.688280 29 C 7.840136 3.617692 2.351920 4.946945 5.164063 30 C 6.926089 2.344010 3.609401 4.797782 4.726215 31 C 5.605757 1.355196 4.068102 3.686298 3.693442 32 H 7.985889 6.939514 6.856042 4.792243 3.124365 33 H 6.789748 3.441042 5.053254 4.292464 2.136650 34 H 4.112712 4.783497 5.739077 0.977009 3.225530 35 H 2.843150 2.290318 6.229223 3.356639 4.118172 36 H 2.449579 7.250175 10.609898 6.048349 6.842608 37 H 4.424841 8.740818 11.367628 6.583230 7.290754 38 H 6.772131 10.820234 12.685218 7.990772 8.800901 39 H 7.122530 9.759217 9.755846 5.806801 7.471026 40 H 4.925249 7.378631 7.967729 3.632116 5.621599 41 H 6.562391 4.514240 2.590502 2.247860 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133622 43 H 7.366600 2.555099 4.509434 5.767361 5.456926 44 H 4.157027 2.315207 6.148263 3.360971 2.073203 45 H 3.491421 3.841731 6.773302 2.726982 2.042216 46 H 4.211113 4.652776 5.474002 2.623819 5.181773 47 H 3.465805 4.391636 6.574593 3.942370 5.961596 48 H 4.611162 3.471377 4.882540 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434652 6.429277 0.000000 9 N 9.178088 11.261156 7.633483 0.000000 10 C 1.321678 1.358174 5.728699 9.946121 0.000000 11 C 2.204004 1.321411 5.667078 11.340670 2.086282 12 C 2.432036 3.602659 3.376794 10.053728 3.471244 13 C 3.301938 4.417502 2.973570 10.018736 4.295436 14 C 4.608445 5.901382 2.478528 10.053491 5.729354 15 C 5.741656 6.939648 3.172838 10.364797 6.787842 16 C 4.703143 6.428532 1.304543 8.894709 5.976558 17 C 6.014584 8.032200 2.306601 7.760989 7.330972 18 C 5.229332 7.360728 1.378566 6.863256 6.534609 19 C 8.242613 10.384633 6.487647 1.162970 9.095879 20 C 5.618649 7.859336 2.462813 5.393771 6.839205 21 C 6.527127 8.782889 3.732502 4.832395 7.702819 22 C 7.254018 9.505564 4.877743 3.510052 8.320537 23 C 7.185692 9.394226 5.090325 2.592351 8.158664 24 C 6.367263 8.532834 4.251914 3.511815 7.342864 25 C 5.532790 7.727654 2.870871 4.834555 6.643166 26 C 4.040223 4.387075 4.430798 11.355584 4.673323 27 C 4.418600 4.497350 5.187960 11.523990 4.802079 28 C 5.508319 5.082050 6.537528 12.838381 5.656916 29 C 6.200741 5.544847 7.212198 13.928792 6.332921 30 C 5.937995 5.451328 6.692971 13.799929 6.235311 31 C 4.926523 4.892784 5.367634 12.579616 5.455463 32 H 2.100652 2.150704 6.345837 9.643944 1.081798 33 H 3.232811 2.148434 6.164834 12.287103 3.146260 34 H 3.236933 5.018453 1.923269 8.170296 4.374825 35 H 5.085781 6.138600 3.322419 10.949545 6.146258 36 H 6.883013 8.920787 3.350368 7.716596 8.183118 37 H 6.890708 9.102515 4.073079 5.635881 8.091127 38 H 8.082432 10.314773 5.836247 3.491381 9.116765 39 H 6.632114 8.682448 4.892000 3.495051 7.487215 40 H 5.126873 7.214418 2.524151 5.648954 6.214547 41 H 4.205631 4.556730 4.930910 10.716224 4.600324 42 H 7.149771 6.273203 8.285407 14.930586 7.160733 43 H 6.734084 6.123876 7.453805 14.712530 7.004721 44 H 3.259347 3.960023 4.091315 10.986350 4.117526 45 H 2.515488 4.185657 2.765593 9.230699 3.745524 46 H 5.641783 6.968403 2.991346 9.638843 6.671274 47 H 6.638333 7.928667 3.469658 10.542123 7.746927 48 H 6.090850 6.953589 4.180228 11.327961 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386285 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896511 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969472 2.523073 1.504214 2.481359 17 C 7.211722 4.789066 4.819099 3.915589 4.673557 18 C 6.672460 4.387704 4.272788 3.671321 4.347499 19 C 10.377977 8.975825 8.934455 8.921990 9.263421 20 C 7.387290 5.369411 5.286383 4.934339 5.478750 21 C 8.374890 6.411895 6.531471 6.147079 6.769749 22 C 9.255031 7.492891 7.598795 7.345470 7.885332 23 C 9.259111 7.685866 7.634347 7.544826 7.934190 24 C 8.374599 6.841805 6.603044 6.599905 6.872072 25 C 7.397450 5.642485 5.347176 5.237728 5.561894 26 C 3.316197 2.517892 1.524981 2.537842 2.998738 27 C 3.735561 3.585940 2.534092 3.623080 3.665550 28 C 4.403935 4.727779 3.809470 4.770808 4.657943 29 C 4.715025 5.087901 4.353908 5.125970 5.096593 30 C 4.383789 4.399083 3.851565 4.424419 4.637558 31 C 3.688589 3.113799 2.564737 3.127534 3.617184 32 H 3.130947 4.457736 5.221276 6.632455 7.638491 33 H 1.081084 2.861279 3.589953 4.875657 5.919128 34 H 4.381087 2.658090 1.923804 2.480357 3.077307 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130257 5.747207 5.878397 4.951789 5.672671 37 H 8.615773 6.563363 6.822471 6.313262 7.047947 38 H 10.091272 8.353767 8.560453 8.276655 8.864352 39 H 8.625385 7.299636 6.944816 7.075910 7.213844 40 H 6.849635 5.155467 4.630773 4.613399 4.789707 41 H 4.018568 3.824974 2.724823 3.863038 3.818561 42 H 5.547995 6.136045 5.437770 6.176811 6.060452 43 H 5.032420 5.080070 4.700885 5.099367 5.350147 44 H 2.725444 1.091295 2.189207 2.816849 4.227863 45 H 3.301901 1.091380 2.177689 2.730018 4.176174 46 H 6.076302 4.224451 2.785717 2.169520 1.092367 47 H 6.848963 4.712429 3.515193 2.172167 1.093082 48 H 5.880669 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556105 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739381 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771878 32 H 6.759467 7.926040 7.041836 8.887173 7.135289 33 H 5.733875 7.630297 7.224156 11.294907 8.086359 34 H 2.436318 4.187176 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829345 2.742439 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782287 4.034054 2.686795 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768499 6.907814 42 H 7.643536 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782624 8.670870 13.633833 9.877283 44 H 3.386220 5.145624 5.014323 9.892366 6.135864 45 H 2.552526 3.923286 3.538362 8.138930 4.486228 46 H 2.767249 4.799251 4.189989 8.574630 5.085816 47 H 2.690992 4.482875 4.394824 9.432150 5.580344 48 H 3.436270 5.707382 5.404080 10.242601 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040297 9.082600 9.038866 7.930656 6.719313 27 C 8.705470 9.614346 9.370981 8.149449 7.063850 28 C 10.088790 10.997929 10.730239 9.486767 8.425426 29 C 10.851022 11.859846 11.718469 10.529487 9.386768 30 C 10.333764 11.442488 11.463917 10.369440 9.137860 31 C 8.979632 10.112096 10.194820 9.152681 7.889552 32 H 7.905826 8.355939 8.091675 7.332417 6.823941 33 H 9.102255 10.066490 10.126402 9.223667 8.166966 34 H 5.112894 6.007119 5.854244 4.737404 3.545485 35 H 6.804307 8.074511 8.404142 7.546731 6.171443 36 H 2.932482 4.252815 5.275412 5.287550 4.290682 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051277 8.676759 7.403521 6.419214 42 H 11.928312 12.926137 12.755881 11.546293 10.425414 43 H 11.064426 12.225357 12.329759 11.281033 10.016773 44 H 7.100238 8.259296 8.573395 7.796343 6.559608 45 H 5.426210 6.528708 6.830069 6.111414 4.920034 46 H 6.442878 7.429723 7.308386 6.150476 4.920325 47 H 6.778482 7.934061 8.088427 7.122534 5.810877 48 H 7.832888 8.935624 8.935812 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645128 5.637816 6.466841 7.232445 7.238913 33 H 3.156618 3.668847 4.082615 4.086029 3.621153 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302353 8.315329 9.603056 10.032399 9.217268 37 H 8.342482 9.148853 10.519224 11.167786 10.526102 38 H 10.060721 10.638003 12.023841 12.856390 12.392941 39 H 8.154354 8.188481 9.471594 10.606719 10.588459 40 H 5.900461 6.128595 7.467391 8.477617 8.320637 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928003 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639643 5.960344 5.406271 48 H 2.666760 3.192207 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495165 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005964 4.958733 0.000000 35 H 2.832798 7.123842 4.789516 3.483054 0.000000 36 H 7.857476 8.727994 8.554350 5.229404 5.206396 37 H 9.148622 8.359680 9.279028 5.640861 6.817417 38 H 11.046507 9.108840 10.906916 7.030403 8.943288 39 H 9.448895 7.389549 9.498252 5.025217 8.085038 40 H 7.131753 6.464394 7.579270 2.761432 5.629920 41 H 3.369445 5.293493 4.221868 3.170550 4.522595 42 H 3.390731 8.017067 4.853227 6.933335 6.064456 43 H 2.136241 8.028722 4.130995 6.557886 4.576313 44 H 2.806424 5.154479 2.687437 3.641699 2.564514 45 H 4.106437 4.594266 3.791861 2.555330 3.019866 46 H 4.248284 7.414984 6.252121 2.655726 3.062789 47 H 4.428777 8.594207 6.840474 3.887188 2.514401 48 H 3.065555 7.890622 5.742578 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313407 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301536 4.959275 4.305051 0.000000 40 H 4.762314 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811208 10.096626 7.340875 5.439265 42 H 11.095207 12.250933 13.928001 11.582117 9.495997 43 H 9.728922 11.173590 13.144604 11.552260 9.241159 44 H 6.036953 7.111125 9.066911 8.311483 6.116856 45 H 4.829001 5.526264 7.347018 6.683729 4.608235 46 H 5.810310 6.879190 8.455286 6.376671 4.040565 47 H 5.373038 6.965494 8.863760 7.540655 5.153440 48 H 6.703479 8.112982 9.925167 8.087685 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985224 4.530360 0.000000 45 H 4.567434 7.199675 6.085395 1.772527 0.000000 46 H 3.495124 6.394539 6.057685 4.767560 4.406540 47 H 4.897050 6.874103 5.985672 4.912789 4.822188 48 H 3.556632 5.132395 4.544118 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586135759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000012 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1692. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1399 613. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000045 -0.000000050 -0.000000243 2 9 0.000000217 0.000000544 0.000000334 3 9 0.000000235 0.000000894 0.000000205 4 8 0.000000061 0.000000117 -0.000000067 5 7 0.000000100 0.000000026 0.000000349 6 7 0.000000137 -0.000000064 0.000000651 7 7 0.000000055 0.000000092 0.000000850 8 7 -0.000000152 -0.000000089 -0.000000252 9 7 -0.000000452 -0.000001269 -0.000000670 10 6 0.000000227 -0.000000266 0.000000592 11 6 0.000000263 0.000000223 0.000000728 12 6 0.000000043 -0.000000005 0.000000307 13 6 0.000000108 0.000000301 0.000000089 14 6 0.000000048 0.000000240 -0.000000087 15 6 0.000000033 0.000000403 -0.000000297 16 6 -0.000000035 -0.000000027 -0.000000201 17 6 -0.000000150 -0.000000367 -0.000000302 18 6 -0.000000128 -0.000000372 -0.000000273 19 6 -0.000000282 -0.000001203 -0.000000505 20 6 -0.000000189 -0.000000565 -0.000000367 21 6 -0.000000254 -0.000000776 -0.000000414 22 6 -0.000000311 -0.000000969 -0.000000471 23 6 -0.000000363 -0.000000904 -0.000000536 24 6 -0.000000303 -0.000000687 -0.000000565 25 6 -0.000000181 -0.000000560 -0.000000391 26 6 0.000000138 0.000000520 0.000000180 27 6 0.000000150 0.000000583 0.000000181 28 6 0.000000238 0.000000772 0.000000284 29 6 0.000000284 0.000000984 0.000000317 30 6 0.000000258 0.000000872 0.000000378 31 6 0.000000180 0.000000635 0.000000330 32 1 0.000000108 -0.000000258 0.000000722 33 1 0.000000252 0.000000303 0.000000746 34 1 -0.000000019 -0.000000029 0.000000020 35 1 0.000000049 0.000000355 -0.000000026 36 1 -0.000000180 -0.000000516 -0.000000339 37 1 -0.000000262 -0.000000812 -0.000000350 38 1 -0.000000343 -0.000001164 -0.000000468 39 1 -0.000000261 -0.000000685 -0.000000517 40 1 -0.000000172 -0.000000343 -0.000000418 41 1 0.000000108 0.000000483 0.000000077 42 1 0.000000331 0.000001130 0.000000403 43 1 0.000000298 0.000000981 0.000000454 44 1 0.000000125 0.000000183 0.000000364 45 1 0.000000022 -0.000000089 0.000000288 46 1 -0.000000032 0.000000372 -0.000000394 47 1 -0.000000021 0.000000436 -0.000000443 48 1 0.000000069 0.000000621 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000444 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 0.000000028 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= 2.46D-11 DEPred=-1.07D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00232 0.00246 0.00297 0.00389 0.00428 Eigenvalues --- 0.00811 0.00950 0.01346 0.01474 0.01633 Eigenvalues --- 0.01795 0.01904 0.02037 0.02068 0.02074 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02257 0.02264 0.02283 0.02297 0.02405 Eigenvalues --- 0.02468 0.02491 0.03101 0.04531 0.04724 Eigenvalues --- 0.04840 0.05167 0.05492 0.05562 0.05588 Eigenvalues --- 0.05751 0.06080 0.06266 0.06623 0.07282 Eigenvalues --- 0.07436 0.08432 0.08766 0.09823 0.12579 Eigenvalues --- 0.15139 0.15417 0.15804 0.15938 0.15957 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16019 Eigenvalues --- 0.16038 0.16138 0.16211 0.16998 0.18763 Eigenvalues --- 0.19277 0.19422 0.20901 0.21591 0.22046 Eigenvalues --- 0.22346 0.22607 0.23022 0.23393 0.23699 Eigenvalues --- 0.24045 0.24477 0.24651 0.24841 0.25026 Eigenvalues --- 0.25065 0.25200 0.25810 0.26040 0.26979 Eigenvalues --- 0.27328 0.28770 0.29390 0.29930 0.31218 Eigenvalues --- 0.32599 0.33689 0.34419 0.34446 0.34530 Eigenvalues --- 0.34673 0.34720 0.34831 0.34887 0.35349 Eigenvalues --- 0.35414 0.35450 0.35463 0.35494 0.35525 Eigenvalues --- 0.35721 0.35979 0.36071 0.36663 0.36841 Eigenvalues --- 0.39180 0.40697 0.41094 0.41961 0.42330 Eigenvalues --- 0.43175 0.44051 0.45294 0.45509 0.46468 Eigenvalues --- 0.46744 0.46854 0.47039 0.47514 0.47745 Eigenvalues --- 0.47981 0.48420 0.49298 0.51104 0.52430 Eigenvalues --- 0.52903 0.54111 0.54339 0.56305 0.59340 Eigenvalues --- 0.63875 0.67429 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.22763686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31660928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 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 0.000014 0.000004 NO Predicted change in Energy=-3.814636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977255 6.694373 2 9 0 -2.005375 10.811604 2.790465 3 9 0 2.380433 9.362868 -0.051218 4 8 0 1.084756 8.431531 4.468649 5 7 0 1.112905 11.207002 5.095353 6 7 0 2.111525 10.935105 5.962645 7 7 0 2.702782 12.624640 4.577918 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763370 4.203112 11.978395 10 6 0 3.037976 11.809913 5.611600 11 6 0 1.483549 12.211764 4.279367 12 6 0 -0.111178 10.438712 5.109424 13 6 0 -0.054417 9.196620 4.176825 14 6 0 -1.350906 8.340586 4.375885 15 6 0 -1.363103 7.114363 3.453561 16 6 0 -1.472197 7.893354 5.806944 17 6 0 -2.182722 7.278571 8.051758 18 6 0 -0.862545 7.032626 7.771372 19 6 0 2.980395 4.686030 11.266888 20 6 0 0.125104 6.437945 8.682745 21 6 0 -0.109180 6.369129 10.064296 22 6 0 0.820816 5.793659 10.914438 23 6 0 2.016784 5.278590 10.393128 24 6 0 2.266412 5.349670 9.015732 25 6 0 1.326837 5.924515 8.174055 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324971 10.502239 0.040650 30 6 0 -0.793884 10.863895 0.784490 31 6 0 -0.902678 10.436142 2.097903 32 1 0 3.987967 11.865145 6.126141 33 1 0 0.841866 12.607235 3.504391 34 1 0 0.914045 7.995903 5.326339 35 1 0 -2.211644 8.972411 4.139674 36 1 0 -2.732897 7.070640 8.958193 37 1 0 -1.018896 6.784580 10.485371 38 1 0 0.632237 5.747697 11.981608 39 1 0 3.191800 4.952170 8.612744 40 1 0 1.515698 5.973302 7.107554 41 1 0 1.958478 8.684680 2.413070 42 1 0 0.446205 10.817713 -0.989487 43 1 0 -1.583708 11.472968 0.358733 44 1 0 -0.939518 11.090521 4.826718 45 1 0 -0.259671 10.114532 6.140912 46 1 0 -0.479545 6.497708 3.633358 47 1 0 -2.255031 6.509364 3.635957 48 1 0 -1.366240 7.421428 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246169 4.793263 0.000000 5 N 5.441761 3.897758 5.612010 2.845486 0.000000 6 N 5.920269 5.198735 6.221800 3.090980 1.350321 7 N 7.628553 5.352460 5.672034 4.495788 2.192064 8 N 2.556261 5.270060 7.413333 2.768833 4.376027 9 N 9.350309 12.703095 13.162340 9.025008 10.171318 10 C 7.203505 5.864368 6.203862 4.066308 2.082285 11 C 6.599076 4.043497 5.260663 3.805919 1.346386 12 C 4.088014 3.017383 5.830763 2.422731 1.445284 13 C 4.036465 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716407 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262556 17 C 1.715143 6.339951 9.530210 4.984416 5.918958 18 C 2.543650 6.355798 8.782930 4.081286 5.337499 19 C 8.190297 11.585780 12.261008 7.989886 9.170521 20 C 3.983503 7.641125 9.482816 4.759614 6.048888 21 C 4.700519 8.731538 10.839016 6.081961 7.041939 22 C 6.074956 9.958215 11.636893 6.969665 7.953072 23 C 6.765799 10.227047 11.220425 6.775630 8.001843 24 C 6.297188 9.318521 9.916065 5.618731 7.142009 25 C 4.981780 7.998144 8.977052 4.480376 6.117912 26 C 5.265519 2.375785 3.626384 2.357952 3.023888 27 C 6.424480 3.625302 2.348207 2.647752 3.667837 28 C 7.594247 4.079387 1.343648 4.033501 4.688280 29 C 7.840134 3.617692 2.351920 4.946946 5.164063 30 C 6.926085 2.344010 3.609401 4.797782 4.726215 31 C 5.605753 1.355196 4.068102 3.686298 3.693441 32 H 7.985884 6.939512 6.856043 4.792245 3.124366 33 H 6.789740 3.441041 5.053263 4.292469 2.136650 34 H 4.112712 4.783496 5.739078 0.977009 3.225532 35 H 2.843150 2.290315 6.229222 3.356639 4.118173 36 H 2.449580 7.250171 10.609899 6.048347 6.842604 37 H 4.424842 8.740803 11.367617 6.583217 7.290726 38 H 6.772132 10.820225 12.685210 7.990763 8.800885 39 H 7.122528 9.759228 9.755861 5.806816 7.471063 40 H 4.925247 7.378643 7.967744 3.632137 5.621638 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133621 43 H 7.366596 2.555099 4.509434 5.767361 5.456925 44 H 4.157020 2.315204 6.148261 3.360971 2.073203 45 H 3.491414 3.841729 6.773302 2.726983 2.042217 46 H 4.211117 4.652776 5.474004 2.623819 5.181774 47 H 3.465811 4.391634 6.574593 3.942370 5.961596 48 H 4.611166 3.471377 4.882539 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434656 6.429282 0.000000 9 N 9.178103 11.261174 7.633483 0.000000 10 C 1.321678 1.358174 5.728703 9.946139 0.000000 11 C 2.204004 1.321411 5.667081 11.340684 2.086282 12 C 2.432036 3.602659 3.376795 10.053735 3.471245 13 C 3.301937 4.417504 2.973570 10.018738 4.295436 14 C 4.608445 5.901383 2.478528 10.053491 5.729355 15 C 5.741656 6.939651 3.172835 10.364791 6.787843 16 C 4.703144 6.428533 1.304543 8.894709 5.976559 17 C 6.014582 8.032196 2.306602 7.760988 7.330970 18 C 5.229333 7.360729 1.378566 6.863255 6.534611 19 C 8.242626 10.384649 6.487646 1.162970 9.095895 20 C 5.618654 7.859341 2.462813 5.393771 6.839210 21 C 6.527113 8.782875 3.732500 4.832395 7.702805 22 C 7.254009 9.505555 4.877741 3.510052 8.320528 23 C 7.185703 9.394239 5.090325 2.592351 8.158678 24 C 6.367293 8.532866 4.251916 3.511815 7.342898 25 C 5.532819 7.727685 2.870873 4.834555 6.643198 26 C 4.040222 4.387078 4.430798 11.355586 4.673323 27 C 4.418598 4.497356 5.187960 11.523993 4.802080 28 C 5.508317 5.082056 6.537528 12.838384 5.656917 29 C 6.200739 5.544851 7.212198 13.928795 6.332921 30 C 5.937993 5.451330 6.692971 13.799931 6.235310 31 C 4.926521 4.892784 5.367634 12.579618 5.455462 32 H 2.100652 2.150704 6.345842 9.643965 1.081798 33 H 3.232811 2.148434 6.164837 12.287116 3.146260 34 H 3.236935 5.018458 1.923270 8.170297 4.374829 35 H 5.085782 6.138601 3.322419 10.949545 6.146258 36 H 6.883010 8.920781 3.350368 7.716593 8.183115 37 H 6.890678 9.102483 4.073075 5.635882 8.091095 38 H 8.082414 10.314753 5.836245 3.491381 9.116745 39 H 6.632159 8.682498 4.892002 3.495051 7.487267 40 H 5.126921 7.214467 2.524155 5.648955 6.214598 41 H 4.205629 4.556736 4.930911 10.716227 4.600325 42 H 7.149770 6.273207 8.285407 14.930589 7.160733 43 H 6.734083 6.123877 7.453804 14.712532 7.004720 44 H 3.259348 3.960021 4.091316 10.986357 4.117526 45 H 2.515490 4.185657 2.765596 9.230707 3.745525 46 H 5.641783 6.968408 2.991342 9.638835 6.671276 47 H 6.638333 7.928669 3.469656 10.542116 7.746928 48 H 6.090849 6.953592 4.180226 11.327954 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386288 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896514 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969471 2.523072 1.504214 2.481359 17 C 7.211717 4.789062 4.819098 3.915589 4.673559 18 C 6.672460 4.387703 4.272788 3.671321 4.347498 19 C 10.377990 8.975831 8.934457 8.921989 9.263415 20 C 7.387293 5.369413 5.286383 4.934339 5.478747 21 C 8.374877 6.411884 6.531464 6.147077 6.769750 22 C 9.255023 7.492884 7.598790 7.345468 7.885331 23 C 9.259120 7.685871 7.634348 7.544825 7.934185 24 C 8.374626 6.841822 6.603052 6.599906 6.872064 25 C 7.397476 5.642501 5.347185 5.237729 5.561886 26 C 3.316200 2.517892 1.524981 2.537841 2.998739 27 C 3.735567 3.585940 2.534092 3.623080 3.665551 28 C 4.403940 4.727779 3.809470 4.770807 4.657943 29 C 4.715029 5.087900 4.353908 5.125969 5.096593 30 C 4.383791 4.399082 3.851565 4.424418 4.637558 31 C 3.688590 3.113798 2.564737 3.127533 3.617183 32 H 3.130947 4.457736 5.221277 6.632457 7.638492 33 H 1.081084 2.861279 3.589956 4.875659 5.919132 34 H 4.381092 2.658091 1.923804 2.480357 3.077306 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130252 5.747203 5.878396 4.951789 5.672674 37 H 8.615744 6.563340 6.822457 6.313257 7.047949 38 H 10.091254 8.353754 8.560445 8.276652 8.864352 39 H 8.625426 7.299661 6.944830 7.075912 7.213833 40 H 6.849677 5.155496 4.630790 4.613401 4.789695 41 H 4.018575 3.824975 2.724823 3.863039 3.818562 42 H 5.547999 6.136044 5.437770 6.176810 6.060451 43 H 5.032421 5.080069 4.700885 5.099365 5.350147 44 H 2.725441 1.091295 2.189206 2.816848 4.227862 45 H 3.301901 1.091380 2.177689 2.730018 4.176174 46 H 6.076307 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880672 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299710 6.767792 27 C 4.873461 7.239191 6.556104 10.533280 7.373755 28 C 6.128309 8.532100 7.909044 11.868542 8.753722 29 C 6.579228 8.992130 8.556428 12.919287 9.552185 30 C 5.874459 8.221715 7.968680 12.739383 9.100330 31 C 4.532892 6.859822 6.616176 11.498363 7.771877 32 H 6.759468 7.926038 7.041839 8.887192 7.135296 33 H 5.733875 7.630291 7.224155 11.294918 8.086362 34 H 2.436319 4.187175 3.172122 7.107404 3.783533 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829341 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768502 6.907815 42 H 7.643535 10.058872 9.632879 13.936944 10.622502 43 H 6.519899 8.782621 8.670867 13.633834 9.877281 44 H 3.386218 5.145620 5.014322 9.892372 6.135865 45 H 2.552526 3.923281 3.538361 8.138937 4.486230 46 H 2.767248 4.799252 4.189987 8.574623 5.085812 47 H 2.690992 4.482879 4.394824 9.432144 5.580341 48 H 3.436270 5.707384 5.404079 10.242595 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930664 6.719321 27 C 8.705464 9.614341 9.370983 8.149458 7.063859 28 C 10.088784 10.997925 10.730240 9.486775 8.425434 29 C 10.851016 11.859841 11.718470 10.529494 9.386776 30 C 10.333757 11.442482 11.463918 10.369447 9.137866 31 C 8.979624 10.112090 10.194820 9.152687 7.889559 32 H 7.905812 8.355930 8.091690 7.332455 6.823976 33 H 9.102242 10.066482 10.126410 9.223690 8.166989 34 H 5.112887 6.007114 5.854244 4.737411 3.545495 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932486 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676761 7.403530 6.419224 42 H 11.928305 12.926132 12.755882 11.546301 10.425421 43 H 11.064419 12.225351 12.329759 11.281039 10.016779 44 H 7.100228 8.259289 8.573400 7.796358 6.559623 45 H 5.426199 6.528701 6.830075 6.111431 4.920053 46 H 6.442877 7.429721 7.308379 6.150465 4.920314 47 H 6.778486 7.934062 8.088422 7.122522 5.810865 48 H 7.832887 8.935622 8.935807 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645128 5.637816 6.466841 7.232444 7.238912 33 H 3.156623 3.668855 4.082623 4.086036 3.621157 34 H 3.196447 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302352 8.315329 9.603055 10.032398 9.217266 37 H 8.342468 9.148841 10.519211 11.167773 10.526088 38 H 10.060712 10.637994 12.023833 12.856382 12.392932 39 H 8.154368 8.188495 9.471608 10.606732 10.588472 40 H 5.900477 6.128612 7.467406 8.477631 8.320649 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051194 45 H 3.462574 4.491585 5.717454 6.140465 5.434904 46 H 3.324003 3.654302 4.734722 5.439767 5.222878 47 H 4.008387 4.727612 5.639643 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495164 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435994 5.005968 4.958739 0.000000 35 H 2.832796 7.123843 4.789515 3.483055 0.000000 36 H 7.857474 8.727991 8.554343 5.229403 5.206397 37 H 9.148608 8.359648 9.279000 5.640849 6.817413 38 H 11.046498 9.108819 10.906898 7.030395 8.943286 39 H 9.448908 7.389608 9.498289 5.025230 8.085042 40 H 7.131766 6.464449 7.579308 2.761454 5.629924 41 H 3.369445 5.293494 4.221877 3.170551 4.522595 42 H 3.390731 8.017067 4.853234 6.933336 6.064453 43 H 2.136240 8.028721 4.130997 6.557885 4.576310 44 H 2.806421 5.154479 2.687433 3.641700 2.564513 45 H 4.106436 4.594268 3.791859 2.555332 3.019866 46 H 4.248285 7.414986 6.252127 2.655724 3.062789 47 H 4.428776 8.594209 6.840476 3.887188 2.514401 48 H 3.065556 7.890622 5.742582 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811196 10.096619 7.340891 5.439284 42 H 11.095206 12.250920 13.927993 11.582130 9.496010 43 H 9.728919 11.173576 13.144595 11.552272 9.241171 44 H 6.036949 7.111103 9.066898 8.311507 6.116881 45 H 4.828996 5.526240 7.347005 6.683755 4.608266 46 H 5.810311 6.879192 8.455286 6.376657 4.040549 47 H 5.373042 6.965504 8.863765 7.540638 5.153420 48 H 6.703482 8.112983 9.925166 8.087675 5.702432 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985223 4.530357 0.000000 45 H 4.567435 7.199675 6.085394 1.772528 0.000000 46 H 3.495127 6.394541 6.057686 4.767559 4.406539 47 H 4.897051 6.874102 5.985670 4.912788 4.822187 48 H 3.556631 5.132394 4.544118 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584163704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000008 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2605 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2818 2697. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000070 -0.000000110 -0.000000163 2 9 0.000000191 0.000000588 0.000000287 3 9 0.000000237 0.000000886 0.000000223 4 8 0.000000038 0.000000163 -0.000000053 5 7 0.000000111 0.000000080 0.000000567 6 7 0.000000091 -0.000000203 0.000000475 7 7 0.000000240 0.000000082 0.000000749 8 7 -0.000000046 -0.000000158 -0.000000255 9 7 -0.000000380 -0.000001311 -0.000000607 10 6 0.000000056 -0.000000148 0.000000716 11 6 0.000000186 0.000000103 0.000000681 12 6 0.000000141 0.000000101 0.000000304 13 6 0.000000079 0.000000276 0.000000120 14 6 0.000000018 0.000000197 -0.000000099 15 6 -0.000000003 0.000000444 -0.000000301 16 6 -0.000000063 0.000000025 -0.000000164 17 6 -0.000000155 -0.000000329 -0.000000366 18 6 -0.000000159 -0.000000368 -0.000000250 19 6 -0.000000553 -0.000001020 -0.000000755 20 6 -0.000000210 -0.000000542 -0.000000425 21 6 -0.000000245 -0.000000823 -0.000000360 22 6 -0.000000202 -0.000001046 -0.000000498 23 6 -0.000000254 -0.000000977 -0.000000446 24 6 -0.000000262 -0.000000714 -0.000000357 25 6 -0.000000176 -0.000000516 -0.000000415 26 6 0.000000189 0.000000467 0.000000189 27 6 0.000000169 0.000000570 0.000000167 28 6 0.000000190 0.000000836 0.000000223 29 6 0.000000300 0.000000939 0.000000363 30 6 0.000000261 0.000000872 0.000000392 31 6 0.000000157 0.000000672 0.000000251 32 1 0.000000121 -0.000000270 0.000000719 33 1 0.000000239 0.000000336 0.000000746 34 1 -0.000000034 -0.000000014 -0.000000033 35 1 0.000000089 0.000000344 0.000000002 36 1 -0.000000198 -0.000000485 -0.000000373 37 1 -0.000000268 -0.000000849 -0.000000357 38 1 -0.000000370 -0.000001168 -0.000000514 39 1 -0.000000279 -0.000000642 -0.000000530 40 1 -0.000000155 -0.000000327 -0.000000411 41 1 0.000000114 0.000000464 0.000000099 42 1 0.000000329 0.000001135 0.000000415 43 1 0.000000313 0.000000982 0.000000447 44 1 0.000000136 0.000000152 0.000000439 45 1 0.000000047 -0.000000079 0.000000258 46 1 -0.000000007 0.000000357 -0.000000384 47 1 -0.000000015 0.000000422 -0.000000457 48 1 0.000000061 0.000000608 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001311 RMS 0.000000444 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 0.000000035 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= 9.55D-12 DEPred=-3.81D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00212 0.00245 0.00308 0.00385 0.00490 Eigenvalues --- 0.00814 0.00946 0.01344 0.01481 0.01633 Eigenvalues --- 0.01795 0.01905 0.02037 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02263 0.02288 0.02296 0.02404 Eigenvalues --- 0.02467 0.02490 0.03101 0.04536 0.04724 Eigenvalues --- 0.04861 0.05167 0.05494 0.05560 0.05577 Eigenvalues --- 0.05679 0.06049 0.06287 0.06612 0.07140 Eigenvalues --- 0.07466 0.08434 0.08782 0.09813 0.12598 Eigenvalues --- 0.15149 0.15424 0.15787 0.15939 0.15964 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16036 0.16136 0.16217 0.17025 0.18745 Eigenvalues --- 0.19286 0.19495 0.20944 0.21596 0.22043 Eigenvalues --- 0.22242 0.22538 0.23022 0.23403 0.23699 Eigenvalues --- 0.24045 0.24516 0.24651 0.24842 0.25028 Eigenvalues --- 0.25065 0.25205 0.25813 0.26043 0.27006 Eigenvalues --- 0.27354 0.28785 0.29392 0.29938 0.31225 Eigenvalues --- 0.32598 0.33693 0.34428 0.34446 0.34531 Eigenvalues --- 0.34682 0.34725 0.34835 0.34892 0.35349 Eigenvalues --- 0.35414 0.35448 0.35462 0.35495 0.35526 Eigenvalues --- 0.35721 0.35980 0.36072 0.36680 0.36860 Eigenvalues --- 0.39161 0.40718 0.41028 0.41900 0.42341 Eigenvalues --- 0.43177 0.44084 0.45299 0.45559 0.46505 Eigenvalues --- 0.46748 0.46855 0.47076 0.47508 0.47750 Eigenvalues --- 0.47980 0.48417 0.49368 0.51101 0.52441 Eigenvalues --- 0.52883 0.54141 0.54307 0.56289 0.59346 Eigenvalues --- 0.63879 0.67494 1.26169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.25954391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11774069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 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0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10039 A77 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0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.647722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977250 6.694373 2 9 0 -2.005372 10.811613 2.790468 3 9 0 2.380425 9.362858 -0.051222 4 8 0 1.084753 8.431529 4.468647 5 7 0 1.112913 11.206998 5.095351 6 7 0 2.111531 10.935098 5.962644 7 7 0 2.702799 12.624623 4.577908 8 7 0 -0.487057 7.380679 6.491409 9 7 0 3.763375 4.203128 11.978398 10 6 0 3.037987 11.809899 5.611596 11 6 0 1.483564 12.211752 4.279359 12 6 0 -0.111173 10.438713 5.109425 13 6 0 -0.054419 9.196621 4.176825 14 6 0 -1.350910 8.340591 4.375887 15 6 0 -1.363113 7.114368 3.453562 16 6 0 -1.472200 7.893357 5.806946 17 6 0 -2.182726 7.278566 8.051757 18 6 0 -0.862548 7.032625 7.771374 19 6 0 2.980399 4.686042 11.266891 20 6 0 0.125102 6.437946 8.682747 21 6 0 -0.109198 6.369094 10.064292 22 6 0 0.820799 5.793629 10.914435 23 6 0 2.016786 5.278598 10.393131 24 6 0 2.266431 5.349713 9.015740 25 6 0 1.326853 5.924553 8.174062 26 6 0 0.065209 9.648515 2.725257 27 6 0 1.182085 9.293442 1.967005 28 6 0 1.293240 9.720933 0.652484 29 6 0 0.324968 10.502238 0.040650 30 6 0 -0.793884 10.863898 0.784491 31 6 0 -0.902678 10.436146 2.097904 32 1 0 3.987979 11.865129 6.126136 33 1 0 0.841883 12.607224 3.504381 34 1 0 0.914042 7.995902 5.326338 35 1 0 -2.211646 8.972418 4.139679 36 1 0 -2.732902 7.070633 8.958192 37 1 0 -1.018930 6.784514 10.485365 38 1 0 0.632207 5.747639 11.981601 39 1 0 3.191833 4.952243 8.612756 40 1 0 1.515728 5.973366 7.107565 41 1 0 1.958471 8.684672 2.413066 42 1 0 0.446201 10.817711 -0.989488 43 1 0 -1.583706 11.472976 0.358735 44 1 0 -0.939512 11.090525 4.826722 45 1 0 -0.259664 10.114532 6.140913 46 1 0 -0.479556 6.497710 3.633356 47 1 0 -2.255042 6.509372 3.635961 48 1 0 -1.366252 7.421434 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441770 3.897758 5.612010 2.845484 0.000000 6 N 5.920277 5.198735 6.221803 3.090981 1.350321 7 N 7.628563 5.352460 5.672027 4.495781 2.192064 8 N 2.556261 5.270061 7.413333 2.768832 4.376025 9 N 9.350310 12.703094 13.162338 9.025007 10.171307 10 C 7.203514 5.864368 6.203863 4.066306 2.082285 11 C 6.599086 4.043496 5.260656 3.805912 1.346386 12 C 4.088023 3.017384 5.830764 2.422730 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847953 3.007960 5.879387 2.439124 3.847641 15 C 3.716401 3.810749 5.599401 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935759 4.262557 17 C 1.715142 6.339956 9.530210 4.984418 5.918965 18 C 2.543650 6.355802 8.782930 4.081288 5.337502 19 C 8.190297 11.585779 12.261006 7.989885 9.170511 20 C 3.983503 7.641128 9.482816 4.759615 6.048887 21 C 4.700519 8.731550 10.839026 6.081973 7.041963 22 C 6.074956 9.958225 11.636901 6.969675 7.953090 23 C 6.765800 10.227047 11.220424 6.775630 8.001836 24 C 6.297190 9.318512 9.916054 5.618719 7.141977 25 C 4.981783 7.998135 8.977040 4.480361 6.117880 26 C 5.265522 2.375785 3.626384 2.357951 3.023888 27 C 6.424481 3.625302 2.348207 2.647751 3.667837 28 C 7.594247 4.079387 1.343648 4.033501 4.688280 29 C 7.840136 3.617692 2.351920 4.946946 5.164063 30 C 6.926089 2.344009 3.609401 4.797782 4.726215 31 C 5.605757 1.355196 4.068102 3.686298 3.693441 32 H 7.985892 6.939513 6.856045 4.792244 3.124365 33 H 6.789751 3.441040 5.053250 4.292461 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225530 35 H 2.843150 2.290318 6.229223 3.356639 4.118172 36 H 2.449579 7.250175 10.609898 6.048350 6.842612 37 H 4.424841 8.740826 11.367636 6.583239 7.290773 38 H 6.772131 10.820240 12.685225 7.990779 8.800916 39 H 7.122530 9.759211 9.755841 5.806794 7.471011 40 H 4.925251 7.378624 7.967721 3.632105 5.621580 41 H 6.562391 4.514240 2.590502 2.247860 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133622 43 H 7.366600 2.555099 4.509434 5.767361 5.456925 44 H 4.157029 2.315206 6.148264 3.360971 2.073204 45 H 3.491425 3.841731 6.773302 2.726981 2.042216 46 H 4.211111 4.652776 5.474000 2.623819 5.181773 47 H 3.465802 4.391636 6.574591 3.942370 5.961596 48 H 4.611161 3.471377 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434653 6.429277 0.000000 9 N 9.178089 11.261157 7.633483 0.000000 10 C 1.321678 1.358174 5.728699 9.946122 0.000000 11 C 2.204004 1.321411 5.667078 11.340670 2.086282 12 C 2.432036 3.602659 3.376793 10.053728 3.471244 13 C 3.301938 4.417501 2.973570 10.018736 4.295436 14 C 4.608445 5.901381 2.478528 10.053491 5.729354 15 C 5.741657 6.939647 3.172839 10.364798 6.787842 16 C 4.703144 6.428532 1.304543 8.894709 5.976559 17 C 6.014588 8.032204 2.306601 7.760989 7.330977 18 C 5.229335 7.360730 1.378566 6.863256 6.534612 19 C 8.242613 10.384634 6.487647 1.162970 9.095880 20 C 5.618652 7.859338 2.462813 5.393771 6.839207 21 C 6.527140 8.782902 3.732503 4.832395 7.702833 22 C 7.254029 9.505576 4.877744 3.510052 8.320549 23 C 7.185693 9.394228 5.090325 2.592351 8.158666 24 C 6.367254 8.532824 4.251914 3.511815 7.342854 25 C 5.532780 7.727644 2.870870 4.834555 6.643155 26 C 4.040224 4.387074 4.430798 11.355585 4.673323 27 C 4.418602 4.497349 5.187960 11.523991 4.802080 28 C 5.508320 5.082049 6.537528 12.838382 5.656917 29 C 6.200741 5.544846 7.212198 13.928793 6.332921 30 C 5.937995 5.451326 6.692972 13.799929 6.235311 31 C 4.926523 4.892782 5.367635 12.579616 5.455462 32 H 2.100652 2.150704 6.345837 9.643945 1.081798 33 H 3.232811 2.148434 6.164834 12.287103 3.146260 34 H 3.236934 5.018451 1.923270 8.170297 4.374825 35 H 5.085782 6.138600 3.322419 10.949544 6.146258 36 H 6.883018 8.920792 3.350368 7.716596 8.183124 37 H 6.890729 9.102537 4.073081 5.635880 8.091150 38 H 8.082449 10.314792 5.836248 3.491381 9.116784 39 H 6.632097 8.682429 4.891999 3.495051 7.487195 40 H 5.126852 7.214396 2.524149 5.648954 6.214524 41 H 4.205633 4.556729 4.930910 10.716225 4.600325 42 H 7.149772 6.273202 8.285407 14.930587 7.160733 43 H 6.734084 6.123874 7.453805 14.712530 7.004721 44 H 3.259347 3.960024 4.091314 10.986349 4.117526 45 H 2.515487 4.185657 2.765593 9.230698 3.745524 46 H 5.641785 6.968402 2.991347 9.638844 6.671274 47 H 6.638334 7.928666 3.469659 10.542124 7.746927 48 H 6.090851 6.953588 4.180229 11.327962 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386284 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481358 17 C 7.211726 4.789069 4.819100 3.915589 4.673556 18 C 6.672462 4.387706 4.272789 3.671321 4.347498 19 C 10.377978 8.975825 8.934455 8.921990 9.263421 20 C 7.387292 5.369412 5.286383 4.934340 5.478750 21 C 8.374902 6.411904 6.531476 6.147081 6.769748 22 C 9.255041 7.492898 7.598800 7.345471 7.885331 23 C 9.259112 7.685866 7.634347 7.544826 7.934191 24 C 8.374590 6.841799 6.603041 6.599905 6.872075 25 C 7.397441 5.642477 5.347172 5.237727 5.561897 26 C 3.316195 2.517892 1.524981 2.537841 2.998738 27 C 3.735560 3.585940 2.534092 3.623079 3.665549 28 C 4.403933 4.727780 3.809470 4.770807 4.657942 29 C 4.715023 5.087901 4.353908 5.125970 5.096592 30 C 4.383787 4.399083 3.851565 4.424419 4.637558 31 C 3.688587 3.113799 2.564737 3.127534 3.617184 32 H 3.130947 4.457736 5.221276 6.632456 7.638492 33 H 1.081084 2.861280 3.589951 4.875656 5.919126 34 H 4.381085 2.658089 1.923804 2.480357 3.077308 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130262 5.747210 5.878398 4.951788 5.672670 37 H 8.615793 6.563377 6.822479 6.313265 7.047944 38 H 10.091288 8.353777 8.560460 8.276657 8.864350 39 H 8.625368 7.299625 6.944810 7.075908 7.213848 40 H 6.849616 5.155452 4.630763 4.613397 4.789712 41 H 4.018567 3.824975 2.724823 3.863037 3.818560 42 H 5.547993 6.136045 5.437770 6.176810 6.060451 43 H 5.032418 5.080070 4.700885 5.099367 5.350147 44 H 2.725445 1.091295 2.189207 2.816849 4.227863 45 H 3.301902 1.091380 2.177689 2.730018 4.176174 46 H 6.076301 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241902 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453139 2.424959 25 C 4.161024 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239192 6.556105 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868541 8.753723 29 C 6.579229 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221718 7.968682 12.739382 9.100332 31 C 4.532894 6.859825 6.616179 11.498361 7.771878 32 H 6.759468 7.926044 7.041839 8.887174 7.135292 33 H 5.733875 7.630300 7.224157 11.294907 8.086361 34 H 2.436319 4.187177 3.172124 7.107403 3.783535 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829347 2.742436 2.729792 4.583558 2.162950 38 H 6.867241 5.070627 4.648817 2.674286 3.408243 39 H 6.186754 5.883229 4.633996 2.675818 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768500 6.907815 42 H 7.643535 10.058873 9.632881 13.936942 10.622503 43 H 6.519901 8.782624 8.670870 13.633833 9.877283 44 H 3.386220 5.145626 5.014324 9.892365 6.135864 45 H 2.552527 3.923289 3.538364 8.138929 4.486229 46 H 2.767249 4.799249 4.189989 8.574631 5.085817 47 H 2.690991 4.482873 4.394824 9.432151 5.580343 48 H 3.436270 5.707381 5.404080 10.242602 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040302 9.082605 9.038867 7.930653 6.719309 27 C 8.705475 9.614351 9.370982 8.149446 7.063847 28 C 10.088795 10.997934 10.730240 9.486764 8.425423 29 C 10.851027 11.859851 11.718469 10.529484 9.386765 30 C 10.333769 11.442491 11.463918 10.369437 9.137856 31 C 8.979636 10.112100 10.194820 9.152678 7.889548 32 H 7.905841 8.355953 8.091677 7.332406 6.823930 33 H 9.102266 10.066500 10.126402 9.223658 8.166957 34 H 5.112899 6.007124 5.854245 4.737400 3.545480 35 H 6.804309 8.074512 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275413 5.287553 4.290685 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257022 9.051281 8.676760 7.403518 6.419210 42 H 11.928316 12.926141 12.755882 11.546291 10.425411 43 H 11.064431 12.225360 12.329759 11.281030 10.016770 44 H 7.100245 8.259301 8.573395 7.796337 6.559601 45 H 5.426219 6.528715 6.830069 6.111406 4.920026 46 H 6.442876 7.429722 7.308387 6.150480 4.920329 47 H 6.778479 7.934058 8.088428 7.122538 5.810882 48 H 7.832887 8.935624 8.935813 7.822519 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645129 5.637817 6.466843 7.232445 7.238912 33 H 3.156615 3.668843 4.082611 4.086026 3.621149 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342490 9.148861 10.519231 11.167794 10.526110 38 H 10.060727 10.638009 12.023848 12.856397 12.392947 39 H 8.154348 8.188474 9.471588 10.606713 10.588454 40 H 5.900453 6.128587 7.467383 8.477610 8.320630 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988566 4.928004 4.985125 4.051197 45 H 3.462574 4.491585 5.717454 6.140466 5.434905 46 H 3.324001 3.654298 4.734719 5.439764 5.222876 47 H 4.008387 4.727611 5.639642 5.960343 5.406271 48 H 2.666760 3.192206 3.928296 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495165 0.000000 33 H 3.120136 4.161997 0.000000 34 H 4.435994 5.005965 4.958732 0.000000 35 H 2.832798 7.123842 4.789515 3.483054 0.000000 36 H 7.857477 8.727999 8.554354 5.229406 5.206395 37 H 9.148630 8.359705 9.279047 5.640869 6.817421 38 H 11.046513 9.108862 10.906930 7.030409 8.943290 39 H 9.448889 7.389527 9.498236 5.025210 8.085036 40 H 7.131745 6.464371 7.579252 2.761421 5.629918 41 H 3.369445 5.293495 4.221866 3.170550 4.522595 42 H 3.390731 8.017068 4.853224 6.933335 6.064455 43 H 2.136241 8.028722 4.130992 6.557885 4.576313 44 H 2.806424 5.154479 2.687438 3.641698 2.564513 45 H 4.106437 4.594266 3.791862 2.555329 3.019866 46 H 4.248284 7.414985 6.252119 2.655726 3.062789 47 H 4.428777 8.594208 6.840472 3.887189 2.514401 48 H 3.065555 7.890622 5.742575 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313401 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301539 4.959275 4.305051 0.000000 40 H 4.762318 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811216 10.096633 7.340869 5.439256 42 H 11.095207 12.250941 13.928008 11.582111 9.495990 43 H 9.728922 11.173598 13.144610 11.552255 9.241152 44 H 6.036955 7.111138 9.066920 8.311472 6.116842 45 H 4.829005 5.526280 7.347029 6.683717 4.608219 46 H 5.810308 6.879187 8.455284 6.376676 4.040572 47 H 5.373035 6.965488 8.863755 7.540662 5.153449 48 H 6.703477 8.112980 9.925166 8.087688 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985225 4.530360 0.000000 45 H 4.567434 7.199675 6.085395 1.772527 0.000000 46 H 3.495123 6.394539 6.057686 4.767560 4.406540 47 H 4.897049 6.874102 5.985672 4.912789 4.822188 48 H 3.556631 5.132394 4.544118 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585817287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000016 -0.000006 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2251 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2849 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000074 -0.000000051 -0.000000194 2 9 0.000000186 0.000000550 0.000000350 3 9 0.000000231 0.000000898 0.000000203 4 8 0.000000094 0.000000120 -0.000000130 5 7 0.000000105 -0.000000097 0.000000400 6 7 0.000000067 0.000000037 0.000000614 7 7 0.000000167 0.000000127 0.000000946 8 7 -0.000000172 -0.000000041 -0.000000331 9 7 -0.000000499 -0.000001230 -0.000000714 10 6 0.000000251 -0.000000299 0.000000515 11 6 0.000000198 0.000000177 0.000000777 12 6 0.000000107 0.000000009 0.000000312 13 6 0.000000057 0.000000351 0.000000090 14 6 0.000000063 0.000000229 -0.000000097 15 6 0.000000031 0.000000405 -0.000000284 16 6 0.000000073 -0.000000098 -0.000000144 17 6 -0.000000212 -0.000000362 -0.000000299 18 6 -0.000000148 -0.000000351 -0.000000311 19 6 -0.000000169 -0.000001285 -0.000000406 20 6 -0.000000180 -0.000000576 -0.000000309 21 6 -0.000000286 -0.000000758 -0.000000434 22 6 -0.000000328 -0.000000962 -0.000000489 23 6 -0.000000391 -0.000000891 -0.000000514 24 6 -0.000000302 -0.000000681 -0.000000596 25 6 -0.000000196 -0.000000548 -0.000000444 26 6 0.000000138 0.000000511 0.000000206 27 6 0.000000164 0.000000580 0.000000161 28 6 0.000000206 0.000000788 0.000000285 29 6 0.000000299 0.000000982 0.000000330 30 6 0.000000279 0.000000865 0.000000359 31 6 0.000000198 0.000000632 0.000000296 32 1 0.000000103 -0.000000254 0.000000719 33 1 0.000000215 0.000000330 0.000000692 34 1 -0.000000036 -0.000000062 0.000000090 35 1 0.000000045 0.000000364 -0.000000031 36 1 -0.000000161 -0.000000521 -0.000000349 37 1 -0.000000251 -0.000000809 -0.000000357 38 1 -0.000000341 -0.000001162 -0.000000449 39 1 -0.000000240 -0.000000699 -0.000000525 40 1 -0.000000179 -0.000000345 -0.000000419 41 1 0.000000114 0.000000482 0.000000081 42 1 0.000000330 0.000001125 0.000000412 43 1 0.000000294 0.000000979 0.000000459 44 1 0.000000116 0.000000187 0.000000348 45 1 0.000000018 -0.000000079 0.000000277 46 1 -0.000000030 0.000000373 -0.000000396 47 1 -0.000000024 0.000000434 -0.000000444 48 1 0.000000071 0.000000625 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000446 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 0.000000036 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= -2.50D-11 DEPred=-8.65D-12 R= 2.89D+00 Trust test= 2.89D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00226 0.00247 0.00297 0.00387 0.00438 Eigenvalues --- 0.00811 0.00949 0.01344 0.01474 0.01634 Eigenvalues --- 0.01795 0.01905 0.02037 0.02068 0.02073 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02257 0.02264 0.02286 0.02296 0.02404 Eigenvalues --- 0.02469 0.02491 0.03102 0.04532 0.04724 Eigenvalues --- 0.04847 0.05166 0.05490 0.05561 0.05589 Eigenvalues --- 0.05760 0.06066 0.06278 0.06624 0.07283 Eigenvalues --- 0.07473 0.08430 0.08769 0.09824 0.12585 Eigenvalues --- 0.15144 0.15413 0.15790 0.15937 0.15955 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16037 0.16137 0.16210 0.17000 0.18737 Eigenvalues --- 0.19272 0.19417 0.20945 0.21593 0.22045 Eigenvalues --- 0.22336 0.22597 0.23028 0.23396 0.23702 Eigenvalues --- 0.24045 0.24468 0.24649 0.24844 0.25021 Eigenvalues --- 0.25065 0.25205 0.25809 0.26051 0.26986 Eigenvalues --- 0.27343 0.28737 0.29394 0.29950 0.31241 Eigenvalues --- 0.32608 0.33667 0.34422 0.34446 0.34529 Eigenvalues --- 0.34671 0.34717 0.34824 0.34887 0.35350 Eigenvalues --- 0.35414 0.35446 0.35462 0.35495 0.35526 Eigenvalues --- 0.35721 0.35980 0.36078 0.36654 0.36797 Eigenvalues --- 0.39183 0.40682 0.41097 0.41935 0.42338 Eigenvalues --- 0.43170 0.44049 0.45307 0.45525 0.46478 Eigenvalues --- 0.46762 0.46861 0.47012 0.47507 0.47732 Eigenvalues --- 0.47981 0.48445 0.49313 0.51071 0.52489 Eigenvalues --- 0.52852 0.54141 0.54345 0.56284 0.59341 Eigenvalues --- 0.64021 0.67435 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.97889795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26060665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15930 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00000 0.00000 1.26254 D6 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 -0.00000 0.00000 -0.00000 -0.00000 0.03942 D14 -1.56875 -0.00000 0.00000 0.00000 0.00000 -1.56874 D15 2.56797 -0.00000 0.00000 0.00001 0.00001 2.56798 D16 0.52849 0.00000 0.00000 0.00001 0.00001 0.52850 D17 1.53701 0.00000 0.00000 0.00001 0.00001 1.53702 D18 -0.60946 0.00000 0.00000 0.00001 0.00001 -0.60945 D19 -2.64894 0.00000 0.00000 0.00001 0.00001 -2.64893 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91560 0.00000 0.00000 0.00000 0.00000 0.91560 D31 3.03150 0.00000 0.00000 0.00000 0.00000 3.03150 D32 -1.13779 -0.00000 0.00000 -0.00000 -0.00000 -1.13779 D33 3.04617 0.00000 0.00000 -0.00000 -0.00000 3.04616 D34 -1.12112 0.00000 0.00000 -0.00000 -0.00000 -1.12112 D35 0.99278 -0.00000 0.00000 -0.00000 -0.00000 0.99278 D36 -1.14974 -0.00000 0.00000 -0.00000 -0.00000 -1.14974 D37 0.96616 -0.00000 0.00000 -0.00000 -0.00000 0.96616 D38 3.08006 -0.00000 0.00000 -0.00000 -0.00000 3.08006 D39 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05278 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 -0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00000 -0.00000 -1.03440 D44 1.02945 -0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D50 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 -0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 -0.00000 0.00000 0.00000 0.00000 1.00634 D55 3.10183 -0.00000 0.00000 0.00000 0.00000 3.10183 D56 -1.09024 -0.00000 0.00000 0.00000 0.00000 -1.09024 D57 -1.13356 0.00000 0.00000 0.00000 0.00000 -1.13356 D58 0.96193 0.00000 0.00000 0.00000 0.00000 0.96193 D59 3.05305 0.00000 0.00000 0.00000 0.00000 3.05305 D60 3.08506 -0.00000 0.00000 0.00000 0.00000 3.08506 D61 -1.10264 -0.00000 0.00000 0.00000 0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 0.00000 0.00000 0.98848 D63 2.36089 -0.00000 0.00000 -0.00001 -0.00001 2.36089 D64 -0.80861 -0.00000 0.00000 -0.00000 -0.00000 -0.80861 D65 -1.77172 -0.00000 0.00000 -0.00001 -0.00001 -1.77172 D66 1.34197 -0.00000 0.00000 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0.00000 0.00000 3.14115 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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=-6.663260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694372 2 9 0 -2.005374 10.811605 2.790466 3 9 0 2.380431 9.362866 -0.051219 4 8 0 1.084755 8.431530 4.468649 5 7 0 1.112907 11.207001 5.095353 6 7 0 2.111527 10.935102 5.962645 7 7 0 2.702785 12.624637 4.577918 8 7 0 -0.487056 7.380676 6.491406 9 7 0 3.763372 4.203118 11.978396 10 6 0 3.037979 11.809908 5.611600 11 6 0 1.483552 12.211762 4.279368 12 6 0 -0.111177 10.438712 5.109425 13 6 0 -0.054418 9.196620 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363105 7.114364 3.453560 16 6 0 -1.472198 7.893354 5.806944 17 6 0 -2.182724 7.278568 8.051757 18 6 0 -0.862546 7.032626 7.771372 19 6 0 2.980396 4.686034 11.266889 20 6 0 0.125103 6.437945 8.682745 21 6 0 -0.109182 6.369124 10.064295 22 6 0 0.820814 5.793656 10.914437 23 6 0 2.016784 5.278593 10.393129 24 6 0 2.266415 5.349678 9.015733 25 6 0 1.326839 5.924521 8.174056 26 6 0 0.065211 9.648515 2.725257 27 6 0 1.182089 9.293446 1.967006 28 6 0 1.293245 9.720937 0.652486 29 6 0 0.324971 10.502239 0.040650 30 6 0 -0.793884 10.863896 0.784490 31 6 0 -0.902678 10.436143 2.097903 32 1 0 3.987970 11.865139 6.126141 33 1 0 0.841869 12.607235 3.504392 34 1 0 0.914044 7.995903 5.326339 35 1 0 -2.211645 8.972413 4.139675 36 1 0 -2.732899 7.070635 8.958192 37 1 0 -1.018901 6.784571 10.485370 38 1 0 0.632233 5.747690 11.981607 39 1 0 3.191805 4.952182 8.612746 40 1 0 1.515702 5.973311 7.107555 41 1 0 1.958477 8.684679 2.413069 42 1 0 0.446204 10.817713 -0.989487 43 1 0 -1.583707 11.472970 0.358733 44 1 0 -0.939516 11.090522 4.826718 45 1 0 -0.259670 10.114531 6.140912 46 1 0 -0.479548 6.497708 3.633356 47 1 0 -2.255034 6.509366 3.635957 48 1 0 -1.366243 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441764 3.897758 5.612010 2.845485 0.000000 6 N 5.920272 5.198735 6.221800 3.090980 1.350321 7 N 7.628556 5.352461 5.672035 4.495788 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376026 9 N 9.350309 12.703094 13.162339 9.025007 10.171313 10 C 7.203508 5.864368 6.203862 4.066308 2.082285 11 C 6.599079 4.043498 5.260664 3.805919 1.346386 12 C 4.088017 3.017383 5.830763 2.422731 1.445284 13 C 4.036466 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810747 5.599402 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262556 17 C 1.715143 6.339952 9.530210 4.984416 5.918960 18 C 2.543650 6.355798 8.782930 4.081286 5.337499 19 C 8.190297 11.585779 12.261007 7.989885 9.170517 20 C 3.983503 7.641125 9.482816 4.759614 6.048887 21 C 4.700519 8.731539 10.839017 6.081962 7.041941 22 C 6.074956 9.958216 11.636893 6.969665 7.953072 23 C 6.765799 10.227046 11.220425 6.775630 8.001840 24 C 6.297188 9.318519 9.916063 5.618729 7.142002 25 C 4.981781 7.998142 8.977050 4.480373 6.117905 26 C 5.265520 2.375785 3.626384 2.357951 3.023888 27 C 6.424481 3.625302 2.348207 2.647751 3.667837 28 C 7.594247 4.079387 1.343648 4.033501 4.688280 29 C 7.840134 3.617692 2.351920 4.946946 5.164063 30 C 6.926086 2.344010 3.609401 4.797782 4.726215 31 C 5.605754 1.355196 4.068102 3.686298 3.693441 32 H 7.985887 6.939513 6.856043 4.792245 3.124366 33 H 6.789743 3.441042 5.053264 4.292469 2.136650 34 H 4.112712 4.783496 5.739078 0.977009 3.225531 35 H 2.843150 2.290315 6.229222 3.356639 4.118173 36 H 2.449580 7.250172 10.609899 6.048348 6.842606 37 H 4.424842 8.740805 11.367619 6.583219 7.290731 38 H 6.772132 10.820226 12.685212 7.990764 8.800887 39 H 7.122528 9.759225 9.755858 5.806812 7.471052 40 H 4.925247 7.378640 7.967741 3.632132 5.621628 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133622 43 H 7.366597 2.555099 4.509434 5.767361 5.456925 44 H 4.157025 2.315204 6.148261 3.360971 2.073203 45 H 3.491417 3.841729 6.773302 2.726983 2.042217 46 H 4.211115 4.652775 5.474003 2.623819 5.181774 47 H 3.465808 4.391634 6.574593 3.942370 5.961596 48 H 4.611164 3.471377 4.882539 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434654 6.429280 0.000000 9 N 9.178097 11.261167 7.633483 0.000000 10 C 1.321678 1.358174 5.728701 9.946132 0.000000 11 C 2.204004 1.321411 5.667080 11.340678 2.086282 12 C 2.432036 3.602659 3.376794 10.053732 3.471245 13 C 3.301937 4.417504 2.973569 10.018737 4.295436 14 C 4.608445 5.901383 2.478528 10.053491 5.729354 15 C 5.741655 6.939651 3.172837 10.364793 6.787843 16 C 4.703144 6.428533 1.304543 8.894709 5.976559 17 C 6.014584 8.032198 2.306602 7.760988 7.330972 18 C 5.229333 7.360728 1.378566 6.863255 6.534610 19 C 8.242620 10.384643 6.487646 1.162970 9.095888 20 C 5.618652 7.859339 2.462813 5.393771 6.839208 21 C 6.527115 8.782877 3.732500 4.832395 7.702807 22 C 7.254009 9.505555 4.877741 3.510052 8.320528 23 C 7.185698 9.394234 5.090325 2.592351 8.158672 24 C 6.367284 8.532857 4.251915 3.511815 7.342888 25 C 5.532811 7.727676 2.870873 4.834555 6.643189 26 C 4.040222 4.387078 4.430798 11.355585 4.673323 27 C 4.418598 4.497356 5.187960 11.523991 4.802080 28 C 5.508317 5.082056 6.537528 12.838383 5.656917 29 C 6.200739 5.544851 7.212197 13.928793 6.332921 30 C 5.937993 5.451330 6.692970 13.799930 6.235311 31 C 4.926522 4.892785 5.367633 12.579616 5.455463 32 H 2.100652 2.150704 6.345840 9.643957 1.081798 33 H 3.232811 2.148434 6.164836 12.287111 3.146260 34 H 3.236934 5.018457 1.923269 8.170296 4.374827 35 H 5.085782 6.138601 3.322419 10.949545 6.146258 36 H 6.883013 8.920784 3.350368 7.716593 8.183118 37 H 6.890684 9.102488 4.073076 5.635882 8.091101 38 H 8.082416 10.314756 5.836245 3.491381 9.116747 39 H 6.632146 8.682484 4.892002 3.495051 7.487252 40 H 5.126908 7.214455 2.524154 5.648955 6.214585 41 H 4.205629 4.556736 4.930911 10.716226 4.600325 42 H 7.149770 6.273208 8.285406 14.930588 7.160733 43 H 6.734083 6.123878 7.453804 14.712530 7.004721 44 H 3.259348 3.960021 4.091316 10.986354 4.117526 45 H 2.515490 4.185657 2.765594 9.230704 3.745526 46 H 5.641783 6.968407 2.991344 9.638838 6.671275 47 H 6.638333 7.928669 3.469657 10.542119 7.746928 48 H 6.090849 6.953592 4.180227 11.327957 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386288 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896514 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481358 17 C 7.211720 4.789064 4.819099 3.915589 4.673558 18 C 6.672460 4.387704 4.272788 3.671321 4.347498 19 C 10.377985 8.975828 8.934456 8.921989 9.263417 20 C 7.387292 5.369412 5.286382 4.934339 5.478748 21 C 8.374879 6.411886 6.531465 6.147077 6.769750 22 C 9.255023 7.492885 7.598791 7.345468 7.885332 23 C 9.259116 7.685869 7.634347 7.544825 7.934187 24 C 8.374618 6.841817 6.603050 6.599906 6.872067 25 C 7.397469 5.642497 5.347182 5.237729 5.561888 26 C 3.316201 2.517892 1.524981 2.537841 2.998739 27 C 3.735567 3.585940 2.534092 3.623080 3.665550 28 C 4.403941 4.727779 3.809470 4.770807 4.657943 29 C 4.715030 5.087900 4.353908 5.125969 5.096592 30 C 4.383792 4.399083 3.851565 4.424418 4.637557 31 C 3.688591 3.113799 2.564737 3.127533 3.617183 32 H 3.130947 4.457736 5.221276 6.632456 7.638492 33 H 1.081084 2.861279 3.589956 4.875659 5.919132 34 H 4.381091 2.658090 1.923804 2.480358 3.077307 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130254 5.747206 5.878397 4.951789 5.672672 37 H 8.615749 6.563345 6.822459 6.313258 7.047949 38 H 10.091256 8.353756 8.560446 8.276652 8.864353 39 H 8.625415 7.299655 6.944827 7.075911 7.213837 40 H 6.849667 5.155488 4.630786 4.613401 4.789699 41 H 4.018575 3.824975 2.724823 3.863039 3.818562 42 H 5.547999 6.136044 5.437770 6.176810 6.060451 43 H 5.032422 5.080069 4.700885 5.099365 5.350146 44 H 2.725441 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176174 46 H 6.076307 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880672 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767792 27 C 4.873461 7.239191 6.556104 10.533279 7.373755 28 C 6.128309 8.532100 7.909044 11.868541 8.753722 29 C 6.579228 8.992131 8.556428 12.919286 9.552185 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616176 11.498361 7.771877 32 H 6.759468 7.926040 7.041838 8.887184 7.135293 33 H 5.733876 7.630294 7.224155 11.294914 8.086361 34 H 2.436319 4.187176 3.172122 7.107403 3.783533 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742442 2.729791 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034051 2.686794 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768501 6.907815 42 H 7.643535 10.058872 9.632879 13.936943 10.622502 43 H 6.519899 8.782622 8.670868 13.633833 9.877281 44 H 3.386219 5.145623 5.014323 9.892370 6.135865 45 H 2.552526 3.923283 3.538361 8.138934 4.486229 46 H 2.767248 4.799251 4.189988 8.574625 5.085814 47 H 2.690992 4.482877 4.394824 9.432147 5.580343 48 H 3.436270 5.707383 5.404079 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040292 9.082596 9.038867 7.930661 6.719318 27 C 8.705465 9.614342 9.370982 8.149455 7.063857 28 C 10.088785 10.997925 10.730240 9.486773 8.425432 29 C 10.851017 11.859842 11.718469 10.529492 9.386774 30 C 10.333758 11.442483 11.463917 10.369445 9.137864 31 C 8.979625 10.112091 10.194820 9.152685 7.889557 32 H 7.905814 8.355930 8.091684 7.332444 6.823967 33 H 9.102244 10.066482 10.126406 9.223684 8.166983 34 H 5.112888 6.007114 5.854244 4.737409 3.545492 35 H 6.804306 8.074509 8.404142 7.546732 6.171445 36 H 2.932485 4.252816 5.275410 5.287546 4.290678 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676760 7.403528 6.419221 42 H 11.928306 12.926132 12.755882 11.546299 10.425419 43 H 11.064420 12.225351 12.329758 11.281037 10.016777 44 H 7.100230 8.259290 8.573399 7.796354 6.559619 45 H 5.426200 6.528702 6.830073 6.111427 4.920048 46 H 6.442878 7.429722 7.308381 6.150469 4.920318 47 H 6.778486 7.934063 8.088424 7.122526 5.810869 48 H 7.832887 8.935623 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645128 5.637816 6.466841 7.232445 7.238912 33 H 3.156624 3.668855 4.082624 4.086037 3.621158 34 H 3.196447 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603055 10.032398 9.217267 37 H 8.342471 9.148843 10.519214 11.167775 10.526091 38 H 10.060714 10.637996 12.023834 12.856383 12.392933 39 H 8.154364 8.188491 9.471604 10.606729 10.588469 40 H 5.900473 6.128608 7.467402 8.477628 8.320646 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491585 5.717454 6.140465 5.434904 46 H 3.324002 3.654301 4.734721 5.439766 5.222877 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192206 3.928296 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495165 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005966 4.958738 0.000000 35 H 2.832796 7.123843 4.789516 3.483055 0.000000 36 H 7.857475 8.727993 8.554346 5.229404 5.206397 37 H 9.148611 8.359654 9.279004 5.640851 6.817413 38 H 11.046499 9.108822 10.906900 7.030396 8.943286 39 H 9.448904 7.389591 9.498279 5.025227 8.085041 40 H 7.131763 6.464435 7.579299 2.761449 5.629923 41 H 3.369445 5.293493 4.221877 3.170551 4.522596 42 H 3.390731 8.017067 4.853235 6.933336 6.064454 43 H 2.136240 8.028722 4.130998 6.557886 4.576310 44 H 2.806421 5.154479 2.687433 3.641699 2.564513 45 H 4.106436 4.594268 3.791859 2.555332 3.019866 46 H 4.248285 7.414986 6.252127 2.655725 3.062789 47 H 4.428775 8.594208 6.840477 3.887189 2.514401 48 H 3.065555 7.890621 5.742583 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313416 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301531 4.959276 4.305051 0.000000 40 H 4.762308 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811199 10.096620 7.340887 5.439279 42 H 11.095206 12.250923 13.927994 11.582127 9.496007 43 H 9.728920 11.173578 13.144596 11.552269 9.241168 44 H 6.036952 7.111108 9.066901 8.311501 6.116875 45 H 4.828999 5.526244 7.347007 6.683749 4.608259 46 H 5.810310 6.879192 8.455286 6.376661 4.040554 47 H 5.373040 6.965502 8.863765 7.540644 5.153426 48 H 6.703480 8.112983 9.925167 8.087678 5.702436 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085394 1.772528 0.000000 46 H 3.495126 6.394540 6.057686 4.767559 4.406540 47 H 4.897051 6.874102 5.985669 4.912788 4.822187 48 H 3.556631 5.132393 4.544118 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584609590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000016 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2966 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1635 132. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 3 cycles NFock= 3 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 -0.000000154 -0.000000093 -0.000000156 2 9 0.000000176 0.000000595 0.000000297 3 9 0.000000246 0.000000883 0.000000220 4 8 0.000000024 0.000000152 -0.000000011 5 7 0.000000283 0.000000066 0.000000699 6 7 -0.000000033 -0.000000160 0.000000310 7 7 0.000000362 0.000000187 0.000000688 8 7 -0.000000117 -0.000000164 -0.000000195 9 7 -0.000000414 -0.000001293 -0.000000639 10 6 0.000000011 -0.000000248 0.000000846 11 6 -0.000000018 -0.000000017 0.000000670 12 6 0.000000195 0.000000178 0.000000327 13 6 0.000000078 0.000000247 0.000000110 14 6 0.000000007 0.000000204 -0.000000131 15 6 -0.000000002 0.000000449 -0.000000305 16 6 0.000000080 -0.000000007 -0.000000118 17 6 -0.000000119 -0.000000339 -0.000000339 18 6 -0.000000106 -0.000000351 -0.000000363 19 6 -0.000000373 -0.000001127 -0.000000591 20 6 -0.000000228 -0.000000544 -0.000000399 21 6 -0.000000265 -0.000000804 -0.000000426 22 6 -0.000000315 -0.000000995 -0.000000462 23 6 -0.000000303 -0.000000951 -0.000000496 24 6 -0.000000241 -0.000000705 -0.000000472 25 6 -0.000000241 -0.000000477 -0.000000440 26 6 0.000000173 0.000000470 0.000000191 27 6 0.000000161 0.000000575 0.000000175 28 6 0.000000188 0.000000838 0.000000226 29 6 0.000000291 0.000000943 0.000000367 30 6 0.000000254 0.000000874 0.000000398 31 6 0.000000203 0.000000652 0.000000229 32 1 0.000000150 -0.000000252 0.000000720 33 1 0.000000251 0.000000356 0.000000734 34 1 -0.000000032 0.000000002 -0.000000067 35 1 0.000000083 0.000000343 0.000000003 36 1 -0.000000204 -0.000000483 -0.000000377 37 1 -0.000000250 -0.000000859 -0.000000352 38 1 -0.000000360 -0.000001175 -0.000000480 39 1 -0.000000253 -0.000000662 -0.000000528 40 1 -0.000000150 -0.000000338 -0.000000385 41 1 0.000000112 0.000000465 0.000000096 42 1 0.000000329 0.000001136 0.000000412 43 1 0.000000313 0.000000982 0.000000446 44 1 0.000000129 0.000000142 0.000000443 45 1 0.000000043 -0.000000077 0.000000229 46 1 -0.000000008 0.000000356 -0.000000384 47 1 -0.000000017 0.000000421 -0.000000458 48 1 0.000000060 0.000000605 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000035 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= 1.50D-11 DEPred=-6.66D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00209 0.00244 0.00308 0.00387 0.00495 Eigenvalues --- 0.00813 0.00947 0.01343 0.01481 0.01634 Eigenvalues --- 0.01795 0.01905 0.02037 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02155 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02263 0.02289 0.02295 0.02404 Eigenvalues --- 0.02468 0.02491 0.03102 0.04535 0.04724 Eigenvalues --- 0.04866 0.05165 0.05490 0.05560 0.05577 Eigenvalues --- 0.05684 0.06041 0.06298 0.06614 0.07164 Eigenvalues --- 0.07492 0.08433 0.08786 0.09811 0.12607 Eigenvalues --- 0.15151 0.15418 0.15797 0.15937 0.15969 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16019 Eigenvalues --- 0.16037 0.16134 0.16212 0.17026 0.18717 Eigenvalues --- 0.19278 0.19498 0.20960 0.21596 0.22043 Eigenvalues --- 0.22241 0.22545 0.23026 0.23401 0.23700 Eigenvalues --- 0.24049 0.24521 0.24631 0.24845 0.25016 Eigenvalues --- 0.25065 0.25209 0.25812 0.26064 0.27010 Eigenvalues --- 0.27367 0.28807 0.29400 0.29971 0.31260 Eigenvalues --- 0.32608 0.33678 0.34426 0.34447 0.34530 Eigenvalues --- 0.34677 0.34715 0.34829 0.34891 0.35349 Eigenvalues --- 0.35414 0.35448 0.35462 0.35495 0.35527 Eigenvalues --- 0.35722 0.35980 0.36079 0.36657 0.36816 Eigenvalues --- 0.39171 0.40721 0.41101 0.41951 0.42341 Eigenvalues --- 0.43163 0.44095 0.45291 0.45511 0.46466 Eigenvalues --- 0.46745 0.46845 0.47102 0.47503 0.47748 Eigenvalues --- 0.47977 0.48422 0.49367 0.51077 0.52525 Eigenvalues --- 0.52698 0.54144 0.54293 0.56252 0.59361 Eigenvalues --- 0.64137 0.67447 1.26248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.99067647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08877345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15930 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 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0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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=-7.646528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977250 6.694373 2 9 0 -2.005373 10.811613 2.790467 3 9 0 2.380424 9.362857 -0.051223 4 8 0 1.084752 8.431529 4.468647 5 7 0 1.112913 11.206997 5.095352 6 7 0 2.111529 10.935097 5.962648 7 7 0 2.702803 12.624619 4.577911 8 7 0 -0.487057 7.380680 6.491408 9 7 0 3.763377 4.203130 11.978398 10 6 0 3.037987 11.809896 5.611601 11 6 0 1.483568 12.211749 4.279360 12 6 0 -0.111174 10.438714 5.109424 13 6 0 -0.054420 9.196621 4.176824 14 6 0 -1.350911 8.340592 4.375887 15 6 0 -1.363114 7.114369 3.453562 16 6 0 -1.472200 7.893357 5.806946 17 6 0 -2.182726 7.278565 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980401 4.686044 11.266891 20 6 0 0.125102 6.437946 8.682746 21 6 0 -0.109199 6.369092 10.064292 22 6 0 0.820799 5.793627 10.914434 23 6 0 2.016787 5.278599 10.393130 24 6 0 2.266433 5.349717 9.015739 25 6 0 1.326855 5.924557 8.174062 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182084 9.293442 1.967004 28 6 0 1.293239 9.720932 0.652484 29 6 0 0.324967 10.502237 0.040649 30 6 0 -0.793885 10.863898 0.784490 31 6 0 -0.902679 10.436146 2.097903 32 1 0 3.987978 11.865124 6.126143 33 1 0 0.841890 12.607221 3.504379 34 1 0 0.914041 7.995903 5.326338 35 1 0 -2.211647 8.972419 4.139680 36 1 0 -2.732902 7.070632 8.958191 37 1 0 -1.018932 6.784509 10.485364 38 1 0 0.632205 5.747635 11.981600 39 1 0 3.191836 4.952249 8.612756 40 1 0 1.515731 5.973372 7.107565 41 1 0 1.958470 8.684672 2.413066 42 1 0 0.446200 10.817710 -0.989489 43 1 0 -1.583707 11.472975 0.358734 44 1 0 -0.939511 11.090527 4.826719 45 1 0 -0.259667 10.114533 6.140912 46 1 0 -0.479558 6.497711 3.633355 47 1 0 -2.255043 6.509373 3.635961 48 1 0 -1.366254 7.421434 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441770 3.897760 5.612011 2.845483 0.000000 6 N 5.920274 5.198737 6.221807 3.090981 1.350320 7 N 7.628563 5.352463 5.672028 4.495779 2.192064 8 N 2.556261 5.270062 7.413332 2.768832 4.376023 9 N 9.350310 12.703094 13.162337 9.025007 10.171304 10 C 7.203512 5.864371 6.203867 4.066305 2.082285 11 C 6.599088 4.043500 5.260655 3.805909 1.346386 12 C 4.088024 3.017384 5.830764 2.422730 1.445284 13 C 4.036469 2.887283 4.881852 1.402939 2.499594 14 C 2.847953 3.007960 5.879386 2.439124 3.847641 15 C 3.716400 3.810748 5.599401 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935759 4.262556 17 C 1.715142 6.339957 9.530209 4.984417 5.918965 18 C 2.543650 6.355802 8.782929 4.081287 5.337500 19 C 8.190298 11.585780 12.261005 7.989885 9.170509 20 C 3.983503 7.641128 9.482816 4.759615 6.048885 21 C 4.700518 8.731552 10.839026 6.081974 7.041963 22 C 6.074956 9.958227 11.636901 6.969675 7.953089 23 C 6.765800 10.227048 11.220424 6.775630 8.001834 24 C 6.297191 9.318511 9.916052 5.618718 7.141973 25 C 4.981783 7.998134 8.977038 4.480360 6.117875 26 C 5.265522 2.375785 3.626384 2.357951 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688282 29 C 7.840136 3.617692 2.351920 4.946946 5.164065 30 C 6.926090 2.344009 3.609401 4.797782 4.726217 31 C 5.605758 1.355196 4.068102 3.686298 3.693443 32 H 7.985890 6.939516 6.856050 4.792243 3.124365 33 H 6.789754 3.441044 5.053246 4.292458 2.136650 34 H 4.112713 4.783496 5.739077 0.977009 3.225528 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048350 6.842612 37 H 4.424840 8.740828 11.367637 6.583240 7.290775 38 H 6.772130 10.820242 12.685225 7.990780 8.800917 39 H 7.122531 9.759210 9.755838 5.806792 7.471005 40 H 4.925251 7.378623 7.967719 3.632102 5.621574 41 H 6.562391 4.514240 2.590502 2.247860 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133624 43 H 7.366601 2.555099 4.509434 5.767361 5.456927 44 H 4.157033 2.315206 6.148262 3.360971 2.073204 45 H 3.491425 3.841730 6.773302 2.726982 2.042216 46 H 4.211111 4.652776 5.474000 2.623820 5.181773 47 H 3.465801 4.391636 6.574591 3.942370 5.961596 48 H 4.611160 3.471377 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429274 0.000000 9 N 9.178084 11.261150 7.633483 0.000000 10 C 1.321678 1.358174 5.728695 9.946114 0.000000 11 C 2.204004 1.321411 5.667076 11.340666 2.086282 12 C 2.432035 3.602659 3.376794 10.053728 3.471244 13 C 3.301939 4.417500 2.973570 10.018736 4.295436 14 C 4.608444 5.901381 2.478529 10.053492 5.729353 15 C 5.741657 6.939646 3.172839 10.364799 6.787842 16 C 4.703142 6.428531 1.304543 8.894710 5.976556 17 C 6.014585 8.032203 2.306601 7.760989 7.330974 18 C 5.229331 7.360727 1.378566 6.863256 6.534608 19 C 8.242609 10.384627 6.487647 1.162970 9.095872 20 C 5.618647 7.859334 2.462813 5.393771 6.839202 21 C 6.527137 8.782900 3.732504 4.832395 7.702830 22 C 7.254026 9.505573 4.877744 3.510052 8.320545 23 C 7.185689 9.394221 5.090326 2.592351 8.158659 24 C 6.367247 8.532815 4.251914 3.511815 7.342845 25 C 5.532773 7.727636 2.870870 4.834555 6.643146 26 C 4.040226 4.387075 4.430798 11.355584 4.673325 27 C 4.418605 4.497350 5.187960 11.523990 4.802083 28 C 5.508324 5.082051 6.537528 12.838382 5.656921 29 C 6.200745 5.544849 7.212198 13.928792 6.332926 30 C 5.937998 5.451331 6.692971 13.799929 6.235315 31 C 4.926525 4.892785 5.367634 12.579616 5.455466 32 H 2.100652 2.150704 6.345833 9.643935 1.081798 33 H 3.232811 2.148434 6.164833 12.287100 3.146260 34 H 3.236932 5.018448 1.923269 8.170297 4.374822 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883015 8.920791 3.350368 7.716596 8.183120 37 H 6.890728 9.102538 4.073082 5.635881 8.091148 38 H 8.082448 10.314790 5.836248 3.491381 9.116781 39 H 6.632089 8.682418 4.891998 3.495051 7.487184 40 H 5.126844 7.214386 2.524148 5.648954 6.214514 41 H 4.205636 4.556728 4.930910 10.716225 4.600327 42 H 7.149777 6.273206 8.285407 14.930587 7.160739 43 H 6.734087 6.123880 7.453805 14.712530 7.004726 44 H 3.259346 3.960024 4.091316 10.986351 4.117526 45 H 2.515487 4.185657 2.765593 9.230700 3.745523 46 H 5.641784 6.968400 2.991347 9.638845 6.671273 47 H 6.638333 7.928666 3.469659 10.542125 7.746927 48 H 6.090852 6.953588 4.180229 11.327963 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211726 4.789070 4.819101 3.915589 4.673555 18 C 6.672461 4.387707 4.272789 3.671321 4.347498 19 C 10.377974 8.975825 8.934455 8.921990 9.263422 20 C 7.387289 5.369413 5.286383 4.934340 5.478750 21 C 8.374902 6.411906 6.531477 6.147081 6.769748 22 C 9.255040 7.492900 7.598801 7.345472 7.885331 23 C 9.259108 7.685867 7.634347 7.544826 7.934191 24 C 8.374584 6.841798 6.603040 6.599905 6.872076 25 C 7.397435 5.642476 5.347171 5.237727 5.561898 26 C 3.316195 2.517892 1.524981 2.537841 2.998738 27 C 3.735558 3.585940 2.534092 3.623079 3.665549 28 C 4.403933 4.727780 3.809470 4.770807 4.657942 29 C 4.715025 5.087901 4.353908 5.125970 5.096591 30 C 4.383789 4.399083 3.851565 4.424419 4.637557 31 C 3.688589 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632455 7.638491 33 H 1.081084 2.861280 3.589950 4.875656 5.919125 34 H 4.381082 2.658089 1.923804 2.480357 3.077308 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130262 5.747212 5.878399 4.951788 5.672669 37 H 8.615795 6.563381 6.822481 6.313265 7.047944 38 H 10.091288 8.353780 8.560461 8.276657 8.864350 39 H 8.625360 7.299623 6.944808 7.075908 7.213849 40 H 6.849608 5.155449 4.630761 4.613396 4.789714 41 H 4.018564 3.824975 2.724823 3.863037 3.818560 42 H 5.547995 6.136045 5.437770 6.176810 6.060450 43 H 5.032422 5.080070 4.700885 5.099367 5.350147 44 H 2.725445 1.091295 2.189207 2.816850 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076300 4.224451 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239192 6.556105 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221719 7.968682 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498361 7.771878 32 H 6.759465 7.926040 7.041834 8.887165 7.135285 33 H 5.733876 7.630302 7.224157 11.294904 8.086360 34 H 2.436318 4.187177 3.172123 7.107403 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829347 2.742436 2.729792 4.583558 2.162950 38 H 6.867241 5.070627 4.648817 2.674286 3.408243 39 H 6.186753 5.883229 4.633996 2.675818 3.408380 40 H 3.782285 4.034057 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768499 6.907814 42 H 7.643536 10.058873 9.632881 13.936942 10.622503 43 H 6.519902 8.782625 8.670870 13.633833 9.877283 44 H 3.386222 5.145630 5.014327 9.892367 6.135866 45 H 2.552527 3.923290 3.538365 8.138931 4.486230 46 H 2.767249 4.799249 4.189989 8.574632 5.085817 47 H 2.690991 4.482872 4.394823 9.432152 5.580344 48 H 3.436270 5.707381 5.404080 10.242603 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040303 9.082605 9.038867 7.930652 6.719308 27 C 8.705475 9.614351 9.370982 8.149445 7.063845 28 C 10.088795 10.997934 10.730239 9.486763 8.425421 29 C 10.851028 11.859851 11.718469 10.529483 9.386764 30 C 10.333770 11.442492 11.463918 10.369436 9.137855 31 C 8.979637 10.112101 10.194820 9.152677 7.889547 32 H 7.905836 8.355946 8.091668 7.332395 6.823920 33 H 9.102267 10.066500 10.126399 9.223653 8.166953 34 H 5.112899 6.007124 5.854244 4.737399 3.545479 35 H 6.804309 8.074512 8.404142 7.546730 6.171442 36 H 2.932480 4.252813 5.275413 5.287553 4.290685 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257022 9.051282 8.676760 7.403517 6.419209 42 H 11.928317 12.926141 12.755882 11.546289 10.425409 43 H 11.064432 12.225361 12.329759 11.281029 10.016769 44 H 7.100249 8.259305 8.573397 7.796337 6.559601 45 H 5.426222 6.528718 6.830071 6.111407 4.920026 46 H 6.442876 7.429722 7.308388 6.150481 4.920330 47 H 6.778478 7.934058 8.088429 7.122540 5.810883 48 H 7.832887 8.935624 8.935814 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645132 5.637821 6.466848 7.232451 7.238918 33 H 3.156613 3.668840 4.082608 4.086024 3.621151 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302355 8.315329 9.603056 10.032399 9.217269 37 H 8.342492 9.148862 10.519233 11.167795 10.526111 38 H 10.060729 10.638010 12.023849 12.856398 12.392948 39 H 8.154346 8.188472 9.471586 10.606711 10.588452 40 H 5.900451 6.128585 7.467381 8.477608 8.320628 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717454 6.140465 5.434905 46 H 3.324001 3.654298 4.734718 5.439764 5.222875 47 H 4.008387 4.727611 5.639642 5.960343 5.406270 48 H 2.666760 3.192206 3.928295 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495169 0.000000 33 H 3.120138 4.161997 0.000000 34 H 4.435994 5.005962 4.958728 0.000000 35 H 2.832798 7.123842 4.789517 3.483054 0.000000 36 H 7.857478 8.727994 8.554356 5.229405 5.206395 37 H 9.148632 8.359701 9.279050 5.640870 6.817421 38 H 11.046514 9.108857 10.906932 7.030410 8.943291 39 H 9.448888 7.389515 9.498229 5.025209 8.085036 40 H 7.131743 6.464359 7.579245 2.761419 5.629917 41 H 3.369445 5.293498 4.221861 3.170550 4.522595 42 H 3.390731 8.017075 4.853223 6.933335 6.064456 43 H 2.136241 8.028727 4.130995 6.557885 4.576313 44 H 2.806423 5.154478 2.687439 3.641699 2.564514 45 H 4.106436 4.594265 3.791862 2.555330 3.019864 46 H 4.248284 7.414984 6.252117 2.655727 3.062789 47 H 4.428776 8.594207 6.840472 3.887189 2.514401 48 H 3.065555 7.890623 5.742575 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313400 0.000000 38 H 4.713308 2.457659 0.000000 39 H 6.301539 4.959275 4.305051 0.000000 40 H 4.762319 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811217 10.096634 7.340867 5.439254 42 H 11.095207 12.250942 13.928009 11.582109 9.495988 43 H 9.728923 11.173600 13.144612 11.552253 9.241151 44 H 6.036959 7.111143 9.066924 8.311471 6.116841 45 H 4.829006 5.526284 7.347032 6.683716 4.608218 46 H 5.810308 6.879186 8.455284 6.376677 4.040574 47 H 5.373034 6.965486 8.863755 7.540664 5.153452 48 H 6.703477 8.112980 9.925166 8.087689 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772527 0.000000 46 H 3.495123 6.394538 6.057685 4.767561 4.406540 47 H 4.897049 6.874102 5.985671 4.912790 4.822187 48 H 3.556631 5.132393 4.544117 4.416971 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586148045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000017 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2210 1158. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000040 -0.000000056 -0.000000208 2 9 0.000000210 0.000000544 0.000000333 3 9 0.000000234 0.000000898 0.000000201 4 8 0.000000075 0.000000132 -0.000000149 5 7 0.000000072 -0.000000038 0.000000336 6 7 0.000000107 -0.000000024 0.000000699 7 7 0.000000052 0.000000090 0.000000921 8 7 -0.000000155 -0.000000063 -0.000000293 9 7 -0.000000452 -0.000001259 -0.000000670 10 6 0.000000277 -0.000000261 0.000000486 11 6 0.000000277 0.000000238 0.000000759 12 6 0.000000080 -0.000000008 0.000000294 13 6 0.000000081 0.000000337 0.000000084 14 6 0.000000065 0.000000214 -0.000000090 15 6 0.000000021 0.000000410 -0.000000285 16 6 -0.000000022 -0.000000050 -0.000000219 17 6 -0.000000178 -0.000000362 -0.000000330 18 6 -0.000000131 -0.000000384 -0.000000205 19 6 -0.000000267 -0.000001225 -0.000000497 20 6 -0.000000176 -0.000000567 -0.000000359 21 6 -0.000000253 -0.000000771 -0.000000443 22 6 -0.000000302 -0.000000974 -0.000000484 23 6 -0.000000388 -0.000000889 -0.000000525 24 6 -0.000000321 -0.000000674 -0.000000586 25 6 -0.000000193 -0.000000563 -0.000000380 26 6 0.000000165 0.000000511 0.000000189 27 6 0.000000156 0.000000580 0.000000172 28 6 0.000000217 0.000000777 0.000000291 29 6 0.000000315 0.000000982 0.000000312 30 6 0.000000257 0.000000874 0.000000375 31 6 0.000000155 0.000000636 0.000000327 32 1 0.000000093 -0.000000261 0.000000717 33 1 0.000000245 0.000000306 0.000000740 34 1 -0.000000031 -0.000000068 0.000000097 35 1 0.000000057 0.000000366 -0.000000025 36 1 -0.000000170 -0.000000524 -0.000000339 37 1 -0.000000262 -0.000000804 -0.000000346 38 1 -0.000000338 -0.000001160 -0.000000466 39 1 -0.000000259 -0.000000693 -0.000000514 40 1 -0.000000172 -0.000000349 -0.000000426 41 1 0.000000108 0.000000484 0.000000080 42 1 0.000000332 0.000001128 0.000000406 43 1 0.000000293 0.000000981 0.000000455 44 1 0.000000121 0.000000181 0.000000357 45 1 0.000000013 -0.000000075 0.000000302 46 1 -0.000000023 0.000000372 -0.000000394 47 1 -0.000000018 0.000000435 -0.000000445 48 1 0.000000071 0.000000625 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000445 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 0.000000035 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= -3.14D-11 DEPred=-7.65D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00226 0.00248 0.00296 0.00387 0.00443 Eigenvalues --- 0.00811 0.00950 0.01341 0.01474 0.01635 Eigenvalues --- 0.01795 0.01905 0.02037 0.02068 0.02073 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02257 0.02264 0.02287 0.02295 0.02404 Eigenvalues --- 0.02469 0.02491 0.03103 0.04533 0.04723 Eigenvalues --- 0.04849 0.05164 0.05486 0.05560 0.05588 Eigenvalues --- 0.05758 0.06063 0.06288 0.06624 0.07280 Eigenvalues --- 0.07488 0.08430 0.08770 0.09823 0.12590 Eigenvalues --- 0.15147 0.15401 0.15803 0.15936 0.15955 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16018 Eigenvalues --- 0.16038 0.16135 0.16202 0.16996 0.18715 Eigenvalues --- 0.19268 0.19400 0.20948 0.21590 0.22045 Eigenvalues --- 0.22330 0.22596 0.23030 0.23395 0.23701 Eigenvalues --- 0.24046 0.24472 0.24631 0.24845 0.25008 Eigenvalues --- 0.25065 0.25207 0.25807 0.26073 0.26989 Eigenvalues --- 0.27352 0.28744 0.29395 0.29996 0.31266 Eigenvalues --- 0.32627 0.33643 0.34411 0.34446 0.34527 Eigenvalues --- 0.34655 0.34709 0.34816 0.34889 0.35350 Eigenvalues --- 0.35414 0.35449 0.35463 0.35494 0.35527 Eigenvalues --- 0.35722 0.35980 0.36080 0.36607 0.36803 Eigenvalues --- 0.39196 0.40705 0.41112 0.41975 0.42334 Eigenvalues --- 0.43179 0.44034 0.45306 0.45521 0.46476 Eigenvalues --- 0.46753 0.46847 0.47031 0.47499 0.47714 Eigenvalues --- 0.47976 0.48448 0.49285 0.51064 0.52504 Eigenvalues --- 0.52795 0.54130 0.54336 0.56260 0.59337 Eigenvalues --- 0.64146 0.67345 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.15051884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26051643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 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 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.913986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977250 6.694371 2 9 0 -2.005374 10.811606 2.790466 3 9 0 2.380431 9.362866 -0.051219 4 8 0 1.084755 8.431530 4.468648 5 7 0 1.112907 11.207000 5.095353 6 7 0 2.111528 10.935100 5.962643 7 7 0 2.702785 12.624637 4.577918 8 7 0 -0.487056 7.380677 6.491406 9 7 0 3.763371 4.203119 11.978397 10 6 0 3.037980 11.809907 5.611599 11 6 0 1.483552 12.211762 4.279369 12 6 0 -0.111176 10.438711 5.109425 13 6 0 -0.054418 9.196620 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363106 7.114365 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278566 8.051756 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980396 4.686035 11.266890 20 6 0 0.125103 6.437945 8.682745 21 6 0 -0.109183 6.369124 10.064295 22 6 0 0.820813 5.793657 10.914438 23 6 0 2.016784 5.278593 10.393129 24 6 0 2.266416 5.349678 9.015734 25 6 0 1.326839 5.924521 8.174056 26 6 0 0.065211 9.648515 2.725257 27 6 0 1.182089 9.293446 1.967006 28 6 0 1.293244 9.720937 0.652486 29 6 0 0.324970 10.502239 0.040651 30 6 0 -0.793884 10.863896 0.784491 31 6 0 -0.902677 10.436143 2.097903 32 1 0 3.987972 11.865138 6.126138 33 1 0 0.841868 12.607236 3.504394 34 1 0 0.914044 7.995902 5.326339 35 1 0 -2.211644 8.972413 4.139675 36 1 0 -2.732899 7.070633 8.958191 37 1 0 -1.018902 6.784571 10.485369 38 1 0 0.632233 5.747690 11.981607 39 1 0 3.191805 4.952183 8.612747 40 1 0 1.515702 5.973312 7.107556 41 1 0 1.958477 8.684678 2.413069 42 1 0 0.446204 10.817714 -0.989487 43 1 0 -1.583707 11.472971 0.358734 44 1 0 -0.939515 11.090522 4.826719 45 1 0 -0.259669 10.114531 6.140912 46 1 0 -0.479549 6.497708 3.633356 47 1 0 -2.255034 6.509367 3.635957 48 1 0 -1.366243 7.421430 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441765 3.897758 5.612010 2.845486 0.000000 6 N 5.920274 5.198735 6.221798 3.090979 1.350321 7 N 7.628558 5.352460 5.672035 4.495789 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376025 9 N 9.350309 12.703093 13.162339 9.025008 10.171313 10 C 7.203510 5.864368 6.203861 4.066308 2.082285 11 C 6.599080 4.043497 5.260665 3.805920 1.346386 12 C 4.088018 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716404 3.810747 5.599402 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984417 5.918961 18 C 2.543650 6.355798 8.782930 4.081286 5.337499 19 C 8.190297 11.585779 12.261008 7.989886 9.170516 20 C 3.983503 7.641125 9.482816 4.759614 6.048887 21 C 4.700519 8.731538 10.839017 6.081962 7.041941 22 C 6.074956 9.958216 11.636894 6.969666 7.953072 23 C 6.765799 10.227046 11.220425 6.775630 8.001839 24 C 6.297188 9.318519 9.916063 5.618729 7.142001 25 C 4.981781 7.998142 8.977050 4.480373 6.117905 26 C 5.265521 2.375785 3.626384 2.357951 3.023888 27 C 6.424481 3.625302 2.348207 2.647751 3.667837 28 C 7.594247 4.079387 1.343648 4.033501 4.688280 29 C 7.840135 3.617692 2.351920 4.946946 5.164063 30 C 6.926087 2.344010 3.609401 4.797782 4.726215 31 C 5.605755 1.355196 4.068102 3.686298 3.693441 32 H 7.985890 6.939512 6.856041 4.792245 3.124366 33 H 6.789744 3.441041 5.053266 4.292471 2.136650 34 H 4.112713 4.783496 5.739078 0.977009 3.225531 35 H 2.843150 2.290315 6.229222 3.356639 4.118173 36 H 2.449580 7.250173 10.609899 6.048348 6.842608 37 H 4.424842 8.740805 11.367620 6.583220 7.290732 38 H 6.772132 10.820225 12.685212 7.990765 8.800887 39 H 7.122528 9.759224 9.755858 5.806812 7.471052 40 H 4.925247 7.378640 7.967741 3.632132 5.621628 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133622 43 H 7.366597 2.555098 4.509434 5.767361 5.456925 44 H 4.157025 2.315204 6.148261 3.360971 2.073203 45 H 3.491419 3.841730 6.773302 2.726983 2.042217 46 H 4.211114 4.652775 5.474003 2.623819 5.181774 47 H 3.465807 4.391634 6.574593 3.942370 5.961596 48 H 4.611164 3.471377 4.882539 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434654 6.429280 0.000000 9 N 9.178096 11.261168 7.633483 0.000000 10 C 1.321678 1.358174 5.728702 9.946132 0.000000 11 C 2.204004 1.321411 5.667080 11.340678 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301936 4.417505 2.973569 10.018737 4.295436 14 C 4.608445 5.901383 2.478528 10.053491 5.729354 15 C 5.741655 6.939651 3.172837 10.364794 6.787843 16 C 4.703144 6.428533 1.304543 8.894709 5.976559 17 C 6.014586 8.032200 2.306602 7.760988 7.330974 18 C 5.229334 7.360729 1.378566 6.863255 6.534612 19 C 8.242620 10.384643 6.487646 1.162970 9.095889 20 C 5.618652 7.859339 2.462813 5.393771 6.839209 21 C 6.527116 8.782877 3.732500 4.832395 7.702808 22 C 7.254010 9.505556 4.877741 3.510052 8.320529 23 C 7.185698 9.394234 5.090325 2.592351 8.158673 24 C 6.367283 8.532857 4.251915 3.511815 7.342888 25 C 5.532810 7.727677 2.870873 4.834555 6.643189 26 C 4.040221 4.387078 4.430798 11.355585 4.673322 27 C 4.418597 4.497356 5.187960 11.523992 4.802079 28 C 5.508316 5.082056 6.537528 12.838383 5.656915 29 C 6.200738 5.544851 7.212197 13.928794 6.332920 30 C 5.937992 5.451330 6.692970 13.799930 6.235310 31 C 4.926521 4.892784 5.367633 12.579616 5.455462 32 H 2.100653 2.150704 6.345840 9.643957 1.081798 33 H 3.232811 2.148434 6.164836 12.287111 3.146260 34 H 3.236933 5.018458 1.923269 8.170297 4.374827 35 H 5.085782 6.138601 3.322419 10.949545 6.146258 36 H 6.883015 8.920786 3.350368 7.716593 8.183120 37 H 6.890685 9.102489 4.073075 5.635882 8.091102 38 H 8.082417 10.314756 5.836245 3.491381 9.116749 39 H 6.632145 8.682485 4.892002 3.495051 7.487252 40 H 5.126907 7.214455 2.524154 5.648955 6.214585 41 H 4.205627 4.556736 4.930911 10.716227 4.600324 42 H 7.149769 6.273207 8.285406 14.930588 7.160732 43 H 6.734082 6.123877 7.453803 14.712530 7.004720 44 H 3.259348 3.960021 4.091315 10.986353 4.117526 45 H 2.515491 4.185657 2.765594 9.230703 3.745526 46 H 5.641782 6.968408 2.991344 9.638839 6.671275 47 H 6.638333 7.928670 3.469657 10.542120 7.746928 48 H 6.090848 6.953592 4.180227 11.327957 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386288 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481358 17 C 7.211721 4.789065 4.819099 3.915589 4.673558 18 C 6.672460 4.387704 4.272788 3.671321 4.347498 19 C 10.377985 8.975827 8.934455 8.921989 9.263418 20 C 7.387292 5.369411 5.286382 4.934339 5.478748 21 C 8.374879 6.411886 6.531465 6.147077 6.769750 22 C 9.255023 7.492884 7.598791 7.345468 7.885332 23 C 9.259117 7.685868 7.634347 7.544825 7.934187 24 C 8.374618 6.841816 6.603050 6.599906 6.872068 25 C 7.397469 5.642496 5.347182 5.237729 5.561889 26 C 3.316201 2.517892 1.524981 2.537841 2.998739 27 C 3.735568 3.585939 2.534092 3.623080 3.665550 28 C 4.403942 4.727779 3.809470 4.770807 4.657943 29 C 4.715030 5.087900 4.353908 5.125969 5.096592 30 C 4.383792 4.399083 3.851565 4.424418 4.637557 31 C 3.688591 3.113799 2.564737 3.127533 3.617183 32 H 3.130947 4.457736 5.221276 6.632456 7.638492 33 H 1.081084 2.861279 3.589957 4.875659 5.919133 34 H 4.381092 2.658090 1.923804 2.480358 3.077307 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130255 5.747207 5.878397 4.951789 5.672672 37 H 8.615749 6.563344 6.822459 6.313257 7.047949 38 H 10.091256 8.353755 8.560446 8.276652 8.864353 39 H 8.625415 7.299654 6.944827 7.075912 7.213838 40 H 6.849667 5.155488 4.630786 4.613401 4.789699 41 H 4.018576 3.824975 2.724823 3.863039 3.818562 42 H 5.548000 6.136044 5.437770 6.176810 6.060451 43 H 5.032421 5.080069 4.700885 5.099365 5.350146 44 H 2.725441 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176174 46 H 6.076308 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239192 6.556104 10.533280 7.373755 28 C 6.128309 8.532100 7.909044 11.868542 8.753722 29 C 6.579228 8.992131 8.556428 12.919286 9.552185 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616176 11.498361 7.771876 32 H 6.759469 7.926042 7.041839 8.887185 7.135294 33 H 5.733876 7.630294 7.224155 11.294914 8.086361 34 H 2.436319 4.187176 3.172123 7.107403 3.783533 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768501 6.907815 42 H 7.643535 10.058872 9.632879 13.936943 10.622502 43 H 6.519899 8.782622 8.670868 13.633833 9.877281 44 H 3.386219 5.145624 5.014323 9.892369 6.135864 45 H 2.552526 3.923284 3.538361 8.138933 4.486229 46 H 2.767248 4.799251 4.189988 8.574626 5.085814 47 H 2.690992 4.482876 4.394824 9.432148 5.580343 48 H 3.436270 5.707383 5.404080 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040292 9.082596 9.038867 7.930661 6.719319 27 C 8.705465 9.614342 9.370982 8.149456 7.063857 28 C 10.088785 10.997926 10.730240 9.486773 8.425432 29 C 10.851017 11.859842 11.718469 10.529492 9.386774 30 C 10.333758 11.442482 11.463917 10.369445 9.137865 31 C 8.979625 10.112091 10.194820 9.152685 7.889557 32 H 7.905816 8.355932 8.091685 7.332444 6.823967 33 H 9.102243 10.066482 10.126406 9.223684 8.166983 34 H 5.112888 6.007115 5.854244 4.737409 3.545492 35 H 6.804305 8.074509 8.404142 7.546732 6.171445 36 H 2.932485 4.252816 5.275409 5.287546 4.290678 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051274 8.676761 7.403528 6.419222 42 H 11.928306 12.926132 12.755882 11.546299 10.425419 43 H 11.064420 12.225351 12.329758 11.281037 10.016777 44 H 7.100229 8.259289 8.573398 7.796353 6.559618 45 H 5.426200 6.528701 6.830072 6.111425 4.920047 46 H 6.442878 7.429723 7.308382 6.150470 4.920319 47 H 6.778486 7.934063 8.088425 7.122527 5.810870 48 H 7.832888 8.935624 8.935809 7.822513 6.540396 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645127 5.637814 6.466839 7.232443 7.238911 33 H 3.156625 3.668857 4.082626 4.086039 3.621159 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217267 37 H 8.342471 9.148843 10.519214 11.167775 10.526090 38 H 10.060714 10.637996 12.023835 12.856383 12.392933 39 H 8.154364 8.188492 9.471605 10.606729 10.588469 40 H 5.900473 6.128608 7.467403 8.477628 8.320646 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988564 4.928001 4.985123 4.051194 45 H 3.462574 4.491585 5.717454 6.140465 5.434905 46 H 3.324002 3.654301 4.734721 5.439766 5.222877 47 H 4.008387 4.727612 5.639642 5.960343 5.406269 48 H 2.666760 3.192206 3.928296 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495164 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005966 4.958739 0.000000 35 H 2.832796 7.123843 4.789516 3.483055 0.000000 36 H 7.857475 8.727996 8.554346 5.229404 5.206397 37 H 9.148610 8.359656 9.279004 5.640851 6.817413 38 H 11.046499 9.108824 10.906900 7.030396 8.943286 39 H 9.448904 7.389591 9.498280 5.025227 8.085041 40 H 7.131763 6.464435 7.579299 2.761449 5.629923 41 H 3.369445 5.293492 4.221879 3.170551 4.522596 42 H 3.390731 8.017065 4.853237 6.933336 6.064454 43 H 2.136240 8.028720 4.130998 6.557886 4.576310 44 H 2.806421 5.154479 2.687432 3.641699 2.564513 45 H 4.106436 4.594268 3.791859 2.555332 3.019866 46 H 4.248285 7.414985 6.252128 2.655725 3.062789 47 H 4.428775 8.594208 6.840477 3.887189 2.514401 48 H 3.065555 7.890621 5.742584 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313416 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762308 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811199 10.096620 7.340888 5.439280 42 H 11.095207 12.250923 13.927994 11.582127 9.496007 43 H 9.728920 11.173578 13.144596 11.552269 9.241168 44 H 6.036953 7.111107 9.066900 8.311500 6.116874 45 H 4.829000 5.526244 7.347006 6.683747 4.608258 46 H 5.810310 6.879192 8.455287 6.376663 4.040555 47 H 5.373039 6.965502 8.863766 7.540645 5.153427 48 H 6.703480 8.112983 9.925167 8.087679 5.702436 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567435 7.199675 6.085394 1.772528 0.000000 46 H 3.495126 6.394540 6.057686 4.767559 4.406540 47 H 4.897051 6.874102 5.985669 4.912788 4.822188 48 H 3.556631 5.132393 4.544117 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584452115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000018 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3477 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2458 1408. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000038 -0.000000124 -0.000000132 2 9 0.000000173 0.000000594 0.000000309 3 9 0.000000235 0.000000885 0.000000230 4 8 0.000000068 0.000000153 -0.000000041 5 7 0.000000074 0.000000056 0.000000614 6 7 0.000000134 -0.000000225 0.000000502 7 7 0.000000278 0.000000011 0.000000811 8 7 -0.000000029 -0.000000137 -0.000000333 9 7 -0.000000403 -0.000001302 -0.000000627 10 6 0.000000018 -0.000000065 0.000000659 11 6 0.000000244 0.000000159 0.000000623 12 6 0.000000128 0.000000084 0.000000297 13 6 0.000000055 0.000000229 0.000000130 14 6 0.000000016 0.000000193 -0.000000095 15 6 -0.000000005 0.000000454 -0.000000300 16 6 -0.000000047 0.000000030 -0.000000152 17 6 -0.000000209 -0.000000304 -0.000000373 18 6 -0.000000218 -0.000000362 -0.000000244 19 6 -0.000000563 -0.000001004 -0.000000768 20 6 -0.000000208 -0.000000543 -0.000000402 21 6 -0.000000249 -0.000000836 -0.000000292 22 6 -0.000000168 -0.000001057 -0.000000520 23 6 -0.000000248 -0.000000987 -0.000000431 24 6 -0.000000239 -0.000000734 -0.000000284 25 6 -0.000000132 -0.000000520 -0.000000453 26 6 0.000000154 0.000000478 0.000000211 27 6 0.000000205 0.000000566 0.000000139 28 6 0.000000171 0.000000859 0.000000198 29 6 0.000000290 0.000000932 0.000000389 30 6 0.000000284 0.000000865 0.000000379 31 6 0.000000172 0.000000685 0.000000200 32 1 0.000000098 -0.000000278 0.000000720 33 1 0.000000215 0.000000342 0.000000730 34 1 -0.000000046 -0.000000006 -0.000000032 35 1 0.000000090 0.000000346 0.000000003 36 1 -0.000000193 -0.000000481 -0.000000383 37 1 -0.000000266 -0.000000854 -0.000000363 38 1 -0.000000375 -0.000001166 -0.000000525 39 1 -0.000000286 -0.000000640 -0.000000541 40 1 -0.000000157 -0.000000328 -0.000000425 41 1 0.000000119 0.000000458 0.000000107 42 1 0.000000326 0.000001133 0.000000424 43 1 0.000000318 0.000000977 0.000000451 44 1 0.000000121 0.000000168 0.000000438 45 1 0.000000051 -0.000000087 0.000000259 46 1 -0.000000004 0.000000353 -0.000000384 47 1 -0.000000013 0.000000424 -0.000000459 48 1 0.000000061 0.000000607 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000445 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 0.000000039 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= 2.27D-12 DEPred=-7.91D-12 R=-2.87D-01 Trust test=-2.87D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00202 0.00245 0.00310 0.00387 0.00507 Eigenvalues --- 0.00813 0.00947 0.01339 0.01482 0.01635 Eigenvalues --- 0.01795 0.01905 0.02037 0.02068 0.02073 Eigenvalues --- 0.02129 0.02141 0.02155 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02263 0.02290 0.02296 0.02405 Eigenvalues --- 0.02467 0.02491 0.03103 0.04538 0.04723 Eigenvalues --- 0.04878 0.05166 0.05489 0.05560 0.05579 Eigenvalues --- 0.05682 0.06035 0.06301 0.06615 0.07151 Eigenvalues --- 0.07506 0.08434 0.08784 0.09820 0.12618 Eigenvalues --- 0.15160 0.15416 0.15785 0.15938 0.15963 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16019 Eigenvalues --- 0.16038 0.16134 0.16207 0.17023 0.18706 Eigenvalues --- 0.19289 0.19520 0.20979 0.21602 0.22042 Eigenvalues --- 0.22270 0.22544 0.23029 0.23406 0.23701 Eigenvalues --- 0.24048 0.24519 0.24646 0.24847 0.25011 Eigenvalues --- 0.25067 0.25210 0.25811 0.26087 0.27020 Eigenvalues --- 0.27376 0.28782 0.29394 0.30023 0.31286 Eigenvalues --- 0.32631 0.33675 0.34418 0.34447 0.34530 Eigenvalues --- 0.34667 0.34714 0.34826 0.34893 0.35350 Eigenvalues --- 0.35414 0.35449 0.35463 0.35497 0.35528 Eigenvalues --- 0.35721 0.35980 0.36088 0.36624 0.36776 Eigenvalues --- 0.39199 0.40734 0.41054 0.41902 0.42356 Eigenvalues --- 0.43177 0.44100 0.45313 0.45597 0.46541 Eigenvalues --- 0.46760 0.46863 0.47052 0.47501 0.47750 Eigenvalues --- 0.47983 0.48457 0.49334 0.51080 0.52485 Eigenvalues --- 0.52818 0.54137 0.54338 0.56253 0.59334 Eigenvalues --- 0.64179 0.67399 1.26246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.55739812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02127946D-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 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 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0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? 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=-1.080078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977252 6.694374 2 9 0 -2.005373 10.811613 2.790467 3 9 0 2.380422 9.362854 -0.051224 4 8 0 1.084752 8.431531 4.468648 5 7 0 1.112914 11.206998 5.095351 6 7 0 2.111528 10.935101 5.962650 7 7 0 2.702806 12.624617 4.577908 8 7 0 -0.487057 7.380682 6.491409 9 7 0 3.763377 4.203127 11.978396 10 6 0 3.037987 11.809898 5.611602 11 6 0 1.483571 12.211747 4.279356 12 6 0 -0.111174 10.438715 5.109423 13 6 0 -0.054420 9.196623 4.176824 14 6 0 -1.350911 8.340593 4.375888 15 6 0 -1.363114 7.114370 3.453564 16 6 0 -1.472200 7.893359 5.806948 17 6 0 -2.182726 7.278567 8.051758 18 6 0 -0.862547 7.032627 7.771374 19 6 0 2.980400 4.686042 11.266890 20 6 0 0.125102 6.437946 8.682747 21 6 0 -0.109201 6.369085 10.064292 22 6 0 0.820796 5.793619 10.914434 23 6 0 2.016787 5.278598 10.393130 24 6 0 2.266436 5.349722 9.015740 25 6 0 1.326858 5.924563 8.174063 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182083 9.293441 1.967004 28 6 0 1.293238 9.720930 0.652483 29 6 0 0.324966 10.502234 0.040648 30 6 0 -0.793886 10.863897 0.784489 31 6 0 -0.902679 10.436146 2.097903 32 1 0 3.987976 11.865127 6.126147 33 1 0 0.841895 12.607216 3.504373 34 1 0 0.914041 7.995905 5.326338 35 1 0 -2.211647 8.972420 4.139681 36 1 0 -2.732902 7.070634 8.958192 37 1 0 -1.018937 6.784497 10.485364 38 1 0 0.632201 5.747622 11.981599 39 1 0 3.191841 4.952260 8.612757 40 1 0 1.515736 5.973383 7.107566 41 1 0 1.958469 8.684671 2.413066 42 1 0 0.446199 10.817707 -0.989490 43 1 0 -1.583707 11.472974 0.358733 44 1 0 -0.939511 11.090529 4.826718 45 1 0 -0.259667 10.114536 6.140911 46 1 0 -0.479558 6.497711 3.633358 47 1 0 -2.255044 6.509374 3.635963 48 1 0 -1.366254 7.421434 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441770 3.897760 5.612012 2.845482 0.000000 6 N 5.920273 5.198737 6.221812 3.090982 1.350321 7 N 7.628563 5.352464 5.672027 4.495776 2.192064 8 N 2.556261 5.270062 7.413332 2.768832 4.376023 9 N 9.350310 12.703095 13.162336 9.025007 10.171307 10 C 7.203511 5.864372 6.203871 4.066305 2.082285 11 C 6.599089 4.043501 5.260652 3.805906 1.346386 12 C 4.088024 3.017384 5.830764 2.422730 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847953 3.007960 5.879386 2.439124 3.847640 15 C 3.716400 3.810749 5.599400 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935759 4.262556 17 C 1.715142 6.339957 9.530209 4.984418 5.918966 18 C 2.543650 6.355803 8.782929 4.081288 5.337501 19 C 8.190298 11.585781 12.261005 7.989885 9.170511 20 C 3.983503 7.641129 9.482816 4.759615 6.048887 21 C 4.700519 8.731555 10.839028 6.081976 7.041970 22 C 6.074956 9.958230 11.636903 6.969678 7.953095 23 C 6.765800 10.227049 11.220423 6.775630 8.001836 24 C 6.297191 9.318510 9.916050 5.618716 7.141971 25 C 4.981783 7.998133 8.977036 4.480357 6.117872 26 C 5.265522 2.375785 3.626384 2.357951 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688282 29 C 7.840136 3.617692 2.351920 4.946946 5.164066 30 C 6.926090 2.344010 3.609401 4.797782 4.726218 31 C 5.605758 1.355196 4.068102 3.686298 3.693443 32 H 7.985888 6.939517 6.856056 4.792244 3.124365 33 H 6.789756 3.441044 5.053238 4.292453 2.136650 34 H 4.112712 4.783496 5.739076 0.977009 3.225527 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250177 10.609898 6.048350 6.842613 37 H 4.424841 8.740833 11.367640 6.583244 7.290785 38 H 6.772131 10.820246 12.685228 7.990783 8.800925 39 H 7.122531 9.759207 9.755834 5.806789 7.471000 40 H 4.925251 7.378620 7.967714 3.632097 5.621565 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133624 43 H 7.366601 2.555099 4.509434 5.767361 5.456928 44 H 4.157034 2.315205 6.148262 3.360971 2.073204 45 H 3.491425 3.841729 6.773303 2.726982 2.042216 46 H 4.211110 4.652776 5.474000 2.623821 5.181773 47 H 3.465801 4.391636 6.574590 3.942371 5.961596 48 H 4.611160 3.471377 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429274 0.000000 9 N 9.178087 11.261151 7.633483 0.000000 10 C 1.321678 1.358174 5.728695 9.946116 0.000000 11 C 2.204004 1.321411 5.667076 11.340667 2.086282 12 C 2.432035 3.602659 3.376795 10.053730 3.471244 13 C 3.301940 4.417500 2.973570 10.018737 4.295436 14 C 4.608445 5.901380 2.478529 10.053492 5.729353 15 C 5.741658 6.939645 3.172838 10.364797 6.787842 16 C 4.703141 6.428531 1.304543 8.894709 5.976556 17 C 6.014585 8.032204 2.306601 7.760990 7.330973 18 C 5.229331 7.360728 1.378566 6.863256 6.534608 19 C 8.242611 10.384628 6.487647 1.162970 9.095874 20 C 5.618648 7.859335 2.462813 5.393771 6.839203 21 C 6.527143 8.782907 3.732504 4.832394 7.702836 22 C 7.254032 9.505579 4.877744 3.510052 8.320551 23 C 7.185691 9.394222 5.090326 2.592351 8.158660 24 C 6.367245 8.532810 4.251913 3.511815 7.342841 25 C 5.532770 7.727631 2.870869 4.834555 6.643142 26 C 4.040229 4.387075 4.430798 11.355585 4.673327 27 C 4.418608 4.497349 5.187960 11.523990 4.802086 28 C 5.508328 5.082051 6.537528 12.838382 5.656925 29 C 6.200749 5.544850 7.212198 13.928793 6.332929 30 C 5.938000 5.451332 6.692972 13.799930 6.235318 31 C 4.926527 4.892786 5.367635 12.579617 5.455467 32 H 2.100652 2.150704 6.345833 9.643937 1.081798 33 H 3.232811 2.148434 6.164833 12.287101 3.146260 34 H 3.236934 5.018446 1.923269 8.170297 4.374822 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883013 8.920792 3.350368 7.716597 8.183119 37 H 6.890737 9.102549 4.073083 5.635880 8.091158 38 H 8.082456 10.314800 5.836249 3.491381 9.116790 39 H 6.632083 8.682409 4.891998 3.495051 7.487176 40 H 5.126835 7.214375 2.524147 5.648954 6.214504 41 H 4.205640 4.556726 4.930910 10.716225 4.600330 42 H 7.149780 6.273207 8.285407 14.930587 7.160742 43 H 6.734089 6.123881 7.453806 14.712531 7.004728 44 H 3.259346 3.960025 4.091318 10.986353 4.117526 45 H 2.515485 4.185657 2.765595 9.230703 3.745523 46 H 5.641786 6.968399 2.991346 9.638842 6.671274 47 H 6.638334 7.928665 3.469658 10.542123 7.746927 48 H 6.090853 6.953587 4.180229 11.327961 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386282 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211728 4.789071 4.819101 3.915589 4.673555 18 C 6.672462 4.387708 4.272790 3.671321 4.347498 19 C 10.377975 8.975827 8.934456 8.921990 9.263421 20 C 7.387291 5.369415 5.286384 4.934340 5.478749 21 C 8.374909 6.411912 6.531480 6.147082 6.769747 22 C 9.255047 7.492905 7.598803 7.345472 7.885330 23 C 9.259109 7.685869 7.634348 7.544826 7.934190 24 C 8.374580 6.841797 6.603039 6.599904 6.872075 25 C 7.397431 5.642475 5.347169 5.237726 5.561897 26 C 3.316194 2.517892 1.524981 2.537841 2.998738 27 C 3.735556 3.585940 2.534092 3.623079 3.665548 28 C 4.403930 4.727780 3.809470 4.770807 4.657941 29 C 4.715023 5.087901 4.353908 5.125970 5.096591 30 C 4.383789 4.399083 3.851565 4.424419 4.637557 31 C 3.688589 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638493 33 H 1.081084 2.861280 3.589947 4.875655 5.919122 34 H 4.381080 2.658090 1.923804 2.480357 3.077308 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130264 5.747213 5.878399 4.951788 5.672668 37 H 8.615807 6.563390 6.822486 6.313267 7.047942 38 H 10.091298 8.353787 8.560465 8.276658 8.864348 39 H 8.625353 7.299620 6.944806 7.075907 7.213849 40 H 6.849598 5.155444 4.630757 4.613395 4.789714 41 H 4.018561 3.824975 2.724823 3.863037 3.818560 42 H 5.547993 6.136045 5.437770 6.176810 6.060450 43 H 5.032422 5.080069 4.700885 5.099367 5.350147 44 H 2.725447 1.091295 2.189207 2.816851 4.227864 45 H 3.301903 1.091380 2.177688 2.730017 4.176174 46 H 6.076298 4.224451 2.785717 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722939 3.029349 2.503056 3.718134 1.402963 22 C 5.979394 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270924 1.429381 2.801423 24 C 5.544713 4.944163 3.764459 2.453139 2.424959 25 C 4.161024 3.763704 2.486656 3.719371 1.402333 26 C 3.865361 6.248319 5.759072 10.299708 6.767794 27 C 4.873461 7.239192 6.556105 10.533278 7.373755 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221719 7.968683 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498362 7.771879 32 H 6.759464 7.926038 7.041833 8.887166 7.135285 33 H 5.733876 7.630305 7.224159 11.294905 8.086361 34 H 2.436318 4.187177 3.172124 7.107404 3.783535 35 H 2.119182 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829348 2.742435 2.729793 4.583557 2.162950 38 H 6.867242 5.070627 4.648817 2.674285 3.408243 39 H 6.186753 5.883230 4.633996 2.675818 3.408380 40 H 3.782284 4.034058 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768499 6.907815 42 H 7.643535 10.058873 9.632881 13.936942 10.622503 43 H 6.519902 8.782625 8.670871 13.633833 9.877284 44 H 3.386223 5.145632 5.014329 9.892370 6.135869 45 H 2.552527 3.923291 3.538367 8.138934 4.486233 46 H 2.767248 4.799248 4.189987 8.574630 5.085815 47 H 2.690991 4.482871 4.394823 9.432150 5.580343 48 H 3.436270 5.707380 5.404079 10.242601 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040306 9.082608 9.038868 7.930650 6.719306 27 C 8.705478 9.614353 9.370982 8.149443 7.063843 28 C 10.088798 10.997936 10.730239 9.486761 8.425419 29 C 10.851030 11.859853 11.718469 10.529481 9.386762 30 C 10.333773 11.442495 11.463918 10.369435 9.137854 31 C 8.979640 10.112103 10.194821 9.152675 7.889546 32 H 7.905841 8.355952 8.091669 7.332391 6.823915 33 H 9.102274 10.066506 10.126401 9.223649 8.166948 34 H 5.112902 6.007126 5.854245 4.737398 3.545477 35 H 6.804311 8.074513 8.404142 7.546729 6.171442 36 H 2.932479 4.252813 5.275414 5.287555 4.290686 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257024 9.051283 8.676759 7.403515 6.419206 42 H 11.928319 12.926143 12.755882 11.546287 10.425408 43 H 11.064435 12.225364 12.329760 11.281028 10.016768 44 H 7.100255 8.259311 8.573400 7.796337 6.559600 45 H 5.426228 6.528724 6.830074 6.111406 4.920024 46 H 6.442874 7.429720 7.308386 6.150480 4.920329 47 H 6.778475 7.934055 8.088427 7.122540 5.810884 48 H 7.832886 8.935623 8.935812 7.822519 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645134 5.637825 6.466853 7.232456 7.238921 33 H 3.156609 3.668833 4.082601 4.086019 3.621147 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057352 4.104271 36 H 7.302355 8.315329 9.603056 10.032399 9.217269 37 H 8.342496 9.148866 10.519237 11.167799 10.526116 38 H 10.060732 10.638013 12.023852 12.856401 12.392952 39 H 8.154343 8.188468 9.471582 10.606707 10.588449 40 H 5.900446 6.128580 7.467376 8.477604 8.320624 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928002 4.985124 4.051195 45 H 3.462574 4.491586 5.717454 6.140465 5.434905 46 H 3.324001 3.654298 4.734719 5.439764 5.222876 47 H 4.008386 4.727610 5.639641 5.960342 5.406270 48 H 2.666760 3.192205 3.928295 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495171 0.000000 33 H 3.120135 4.161997 0.000000 34 H 4.435994 5.005962 4.958725 0.000000 35 H 2.832798 7.123842 4.789517 3.483054 0.000000 36 H 7.857478 8.727992 8.554359 5.229405 5.206395 37 H 9.148637 8.359711 9.279062 5.640874 6.817424 38 H 11.046518 9.108865 10.906942 7.030413 8.943292 39 H 9.448885 7.389506 9.498221 5.025206 8.085035 40 H 7.131740 6.464349 7.579235 2.761413 5.629916 41 H 3.369445 5.293503 4.221854 3.170550 4.522595 42 H 3.390731 8.017080 4.853218 6.933335 6.064456 43 H 2.136241 8.028730 4.130993 6.557885 4.576313 44 H 2.806422 5.154478 2.687442 3.641699 2.564515 45 H 4.106436 4.594264 3.791863 2.555331 3.019864 46 H 4.248284 7.414986 6.252114 2.655727 3.062789 47 H 4.428776 8.594208 6.840470 3.887189 2.514401 48 H 3.065555 7.890625 5.742571 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313397 0.000000 38 H 4.713307 2.457659 0.000000 39 H 6.301541 4.959275 4.305050 0.000000 40 H 4.762321 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811220 10.096636 7.340863 5.439249 42 H 11.095207 12.250946 13.928012 11.582106 9.495984 43 H 9.728923 11.173605 13.144616 11.552250 9.241147 44 H 6.036960 7.111153 9.066932 8.311469 6.116836 45 H 4.829006 5.526294 7.347040 6.683713 4.608212 46 H 5.810307 6.879184 8.455281 6.376677 4.040575 47 H 5.373033 6.965483 8.863751 7.540666 5.153455 48 H 6.703477 8.112979 9.925164 8.087688 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985223 4.530358 0.000000 45 H 4.567436 7.199675 6.085394 1.772528 0.000000 46 H 3.495123 6.394538 6.057685 4.767561 4.406540 47 H 4.897049 6.874101 5.985671 4.912790 4.822187 48 H 3.556630 5.132392 4.544118 4.416971 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585871144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000025 -0.000005 0.000010 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2781 384. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000074 -0.000000040 -0.000000181 2 9 0.000000225 0.000000542 0.000000315 3 9 0.000000242 0.000000900 0.000000189 4 8 0.000000085 0.000000132 -0.000000211 5 7 0.000000103 0.000000017 0.000000278 6 7 0.000000071 -0.000000004 0.000000758 7 7 -0.000000012 0.000000161 0.000000897 8 7 -0.000000139 -0.000000071 -0.000000246 9 7 -0.000000448 -0.000001254 -0.000000667 10 6 0.000000309 -0.000000364 0.000000466 11 6 0.000000221 0.000000181 0.000000787 12 6 0.000000134 0.000000003 0.000000280 13 6 0.000000098 0.000000382 0.000000080 14 6 0.000000075 0.000000169 -0.000000105 15 6 0.000000008 0.000000416 -0.000000277 16 6 -0.000000046 -0.000000081 -0.000000206 17 6 -0.000000131 -0.000000365 -0.000000398 18 6 -0.000000086 -0.000000415 -0.000000129 19 6 -0.000000170 -0.000001296 -0.000000413 20 6 -0.000000174 -0.000000550 -0.000000398 21 6 -0.000000292 -0.000000736 -0.000000557 22 6 -0.000000377 -0.000000936 -0.000000455 23 6 -0.000000388 -0.000000886 -0.000000523 24 6 -0.000000346 -0.000000648 -0.000000719 25 6 -0.000000261 -0.000000535 -0.000000374 26 6 0.000000202 0.000000508 0.000000158 27 6 0.000000134 0.000000578 0.000000201 28 6 0.000000211 0.000000766 0.000000311 29 6 0.000000338 0.000000988 0.000000295 30 6 0.000000233 0.000000878 0.000000404 31 6 0.000000134 0.000000623 0.000000333 32 1 0.000000123 -0.000000258 0.000000732 33 1 0.000000261 0.000000304 0.000000763 34 1 -0.000000046 -0.000000086 0.000000150 35 1 0.000000065 0.000000378 -0.000000024 36 1 -0.000000173 -0.000000530 -0.000000330 37 1 -0.000000250 -0.000000805 -0.000000339 38 1 -0.000000338 -0.000001159 -0.000000428 39 1 -0.000000238 -0.000000708 -0.000000514 40 1 -0.000000170 -0.000000361 -0.000000398 41 1 0.000000094 0.000000493 0.000000079 42 1 0.000000335 0.000001130 0.000000398 43 1 0.000000287 0.000000986 0.000000449 44 1 0.000000126 0.000000170 0.000000364 45 1 0.000000009 -0.000000055 0.000000299 46 1 -0.000000020 0.000000380 -0.000000394 47 1 -0.000000017 0.000000430 -0.000000449 48 1 0.000000071 0.000000626 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000449 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 0.000000048 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= 1.96D-11 DEPred=-1.08D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00224 0.00253 0.00295 0.00389 0.00441 Eigenvalues --- 0.00811 0.00950 0.01339 0.01474 0.01635 Eigenvalues --- 0.01795 0.01906 0.02038 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02264 0.02288 0.02296 0.02404 Eigenvalues --- 0.02471 0.02491 0.03103 0.04532 0.04722 Eigenvalues --- 0.04849 0.05163 0.05484 0.05559 0.05588 Eigenvalues --- 0.05757 0.06065 0.06294 0.06626 0.07294 Eigenvalues --- 0.07488 0.08430 0.08765 0.09829 0.12593 Eigenvalues --- 0.15150 0.15390 0.15786 0.15936 0.15954 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16019 Eigenvalues --- 0.16041 0.16136 0.16194 0.16990 0.18716 Eigenvalues --- 0.19273 0.19390 0.20963 0.21591 0.22045 Eigenvalues --- 0.22325 0.22602 0.23034 0.23397 0.23699 Eigenvalues --- 0.24048 0.24469 0.24637 0.24846 0.25002 Eigenvalues --- 0.25066 0.25208 0.25805 0.26102 0.26987 Eigenvalues --- 0.27366 0.28731 0.29396 0.30046 0.31284 Eigenvalues --- 0.32643 0.33624 0.34392 0.34446 0.34527 Eigenvalues --- 0.34637 0.34709 0.34811 0.34897 0.35351 Eigenvalues --- 0.35415 0.35447 0.35462 0.35495 0.35529 Eigenvalues --- 0.35724 0.35980 0.36086 0.36573 0.36802 Eigenvalues --- 0.39213 0.40704 0.41107 0.42010 0.42338 Eigenvalues --- 0.43183 0.44020 0.45310 0.45532 0.46504 Eigenvalues --- 0.46774 0.46872 0.47008 0.47493 0.47733 Eigenvalues --- 0.47975 0.48442 0.49258 0.51068 0.52516 Eigenvalues --- 0.52897 0.54127 0.54347 0.56263 0.59320 Eigenvalues --- 0.64133 0.67307 1.26237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.81122496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24113822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15930 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 -0.00000 0.00000 -0.00001 -0.00001 0.03941 D14 -1.56875 -0.00000 0.00000 0.00001 0.00001 -1.56874 D15 2.56797 -0.00000 0.00000 0.00001 0.00001 2.56798 D16 0.52849 0.00000 0.00000 0.00001 0.00001 0.52850 D17 1.53700 0.00000 0.00000 0.00002 0.00002 1.53702 D18 -0.60947 0.00000 0.00000 0.00002 0.00002 -0.60945 D19 -2.64895 0.00000 0.00000 0.00002 0.00002 -2.64893 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 -0.00000 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3.14115 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11619 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14048 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000025 0.000004 NO Predicted change in Energy=-1.385818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977250 6.694371 2 9 0 -2.005374 10.811606 2.790467 3 9 0 2.380432 9.362867 -0.051219 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111530 10.935101 5.962640 7 7 0 2.702782 12.624641 4.577917 8 7 0 -0.487055 7.380676 6.491406 9 7 0 3.763370 4.203117 11.978397 10 6 0 3.037980 11.809910 5.611596 11 6 0 1.483549 12.211765 4.279369 12 6 0 -0.111176 10.438711 5.109425 13 6 0 -0.054417 9.196620 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363105 7.114364 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278566 8.051756 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686034 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109182 6.369127 10.064295 22 6 0 0.820814 5.793659 10.914438 23 6 0 2.016783 5.278592 10.393129 24 6 0 2.266414 5.349674 9.015734 25 6 0 1.326838 5.924517 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293245 9.720938 0.652487 29 6 0 0.324971 10.502240 0.040651 30 6 0 -0.793884 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865140 6.126134 33 1 0 0.841863 12.607239 3.504396 34 1 0 0.914045 7.995902 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732899 7.070632 8.958191 37 1 0 -1.018899 6.784577 10.485370 38 1 0 0.632235 5.747695 11.981608 39 1 0 3.191802 4.952177 8.612747 40 1 0 1.515700 5.973306 7.107555 41 1 0 1.958477 8.684679 2.413069 42 1 0 0.446204 10.817714 -0.989486 43 1 0 -1.583707 11.472971 0.358735 44 1 0 -0.939516 11.090521 4.826720 45 1 0 -0.259668 10.114530 6.140913 46 1 0 -0.479548 6.497707 3.633357 47 1 0 -2.255033 6.509366 3.635956 48 1 0 -1.366242 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441765 3.897757 5.612009 2.845486 0.000000 6 N 5.920275 5.198734 6.221795 3.090978 1.350321 7 N 7.628557 5.352458 5.672035 4.495791 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376026 9 N 9.350309 12.703093 13.162340 9.025008 10.171314 10 C 7.203512 5.864366 6.203859 4.066309 2.082285 11 C 6.599079 4.043495 5.260667 3.805922 1.346386 12 C 4.088018 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716404 3.810748 5.599402 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984417 5.918962 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190296 11.585779 12.261008 7.989886 9.170518 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731537 10.839017 6.081961 7.041940 22 C 6.074956 9.958215 11.636894 6.969665 7.953071 23 C 6.765799 10.227046 11.220426 6.775630 8.001841 24 C 6.297188 9.318520 9.916065 5.618730 7.142005 25 C 4.981780 7.998143 8.977052 4.480375 6.117909 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688279 29 C 7.840134 3.617692 2.351920 4.946946 5.164062 30 C 6.926086 2.344010 3.609401 4.797782 4.726214 31 C 5.605754 1.355196 4.068102 3.686298 3.693440 32 H 7.985891 6.939511 6.856037 4.792245 3.124366 33 H 6.789742 3.441039 5.053270 4.292474 2.136650 34 H 4.112713 4.783496 5.739077 0.977009 3.225532 35 H 2.843150 2.290315 6.229222 3.356639 4.118173 36 H 2.449580 7.250172 10.609899 6.048349 6.842608 37 H 4.424842 8.740803 11.367618 6.583218 7.290729 38 H 6.772132 10.820224 12.685211 7.990764 8.800885 39 H 7.122528 9.759226 9.755861 5.806815 7.471057 40 H 4.925247 7.378642 7.967743 3.632135 5.621634 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133620 43 H 7.366596 2.555098 4.509434 5.767361 5.456924 44 H 4.157024 2.315205 6.148262 3.360971 2.073203 45 H 3.491419 3.841730 6.773302 2.726983 2.042217 46 H 4.211114 4.652776 5.474004 2.623819 5.181774 47 H 3.465807 4.391634 6.574592 3.942370 5.961596 48 H 4.611164 3.471377 4.882538 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434656 6.429282 0.000000 9 N 9.178099 11.261172 7.633483 0.000000 10 C 1.321678 1.358174 5.728704 9.946137 0.000000 11 C 2.204004 1.321411 5.667081 11.340681 2.086282 12 C 2.432036 3.602659 3.376793 10.053731 3.471245 13 C 3.301936 4.417505 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014588 8.032200 2.306602 7.760988 7.330976 18 C 5.229336 7.360731 1.378566 6.863255 6.534614 19 C 8.242623 10.384648 6.487646 1.162970 9.095893 20 C 5.618655 7.859342 2.462813 5.393770 6.839212 21 C 6.527116 8.782877 3.732500 4.832395 7.702809 22 C 7.254011 9.505557 4.877741 3.510052 8.320531 23 C 7.185701 9.394238 5.090325 2.592351 8.158677 24 C 6.367288 8.532864 4.251916 3.511815 7.342895 25 C 5.532815 7.727683 2.870873 4.834555 6.643196 26 C 4.040219 4.387078 4.430798 11.355585 4.673320 27 C 4.418594 4.497356 5.187960 11.523992 4.802077 28 C 5.508313 5.082056 6.537528 12.838384 5.656913 29 C 6.200735 5.544850 7.212197 13.928794 6.332917 30 C 5.937990 5.451328 6.692970 13.799930 6.235307 31 C 4.926519 4.892783 5.367633 12.579616 5.455460 32 H 2.100652 2.150704 6.345843 9.643963 1.081798 33 H 3.232811 2.148434 6.164837 12.287113 3.146260 34 H 3.236934 5.018460 1.923270 8.170297 4.374829 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883018 8.920787 3.350368 7.716592 8.183122 37 H 6.890684 9.102486 4.073075 5.635882 8.091101 38 H 8.082417 10.314755 5.836245 3.491381 9.116749 39 H 6.632152 8.682494 4.892002 3.495051 7.487261 40 H 5.126915 7.214464 2.524155 5.648955 6.214594 41 H 4.205625 4.556738 4.930911 10.716227 4.600323 42 H 7.149766 6.273206 8.285407 14.930589 7.160729 43 H 6.734080 6.123874 7.453803 14.712531 7.004717 44 H 3.259348 3.960020 4.091314 10.986353 4.117526 45 H 2.515491 4.185657 2.765594 9.230702 3.745526 46 H 5.641782 6.968410 2.991344 9.638838 6.671276 47 H 6.638333 7.928670 3.469657 10.542119 7.746928 48 H 6.090847 6.953592 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481358 17 C 7.211720 4.789064 4.819099 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377988 8.975827 8.934456 8.921989 9.263417 20 C 7.387293 5.369411 5.286382 4.934339 5.478748 21 C 8.374878 6.411884 6.531464 6.147077 6.769750 22 C 9.255022 7.492882 7.598790 7.345468 7.885332 23 C 9.259119 7.685868 7.634347 7.544825 7.934187 24 C 8.374623 6.841818 6.603051 6.599906 6.872067 25 C 7.397474 5.642498 5.347184 5.237729 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735569 3.585939 2.534092 3.623080 3.665550 28 C 4.403943 4.727779 3.809470 4.770807 4.657943 29 C 4.715030 5.087901 4.353908 5.125969 5.096592 30 C 4.383791 4.399083 3.851565 4.424418 4.637557 31 C 3.688590 3.113799 2.564737 3.127533 3.617183 32 H 3.130947 4.457737 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589959 4.875659 5.919134 34 H 4.381094 2.658091 1.923804 2.480358 3.077307 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130255 5.747206 5.878397 4.951789 5.672672 37 H 8.615745 6.563340 6.822457 6.313257 7.047949 38 H 10.091254 8.353752 8.560444 8.276652 8.864353 39 H 8.625423 7.299656 6.944828 7.075912 7.213837 40 H 6.849675 5.155491 4.630788 4.613402 4.789698 41 H 4.018578 3.824974 2.724823 3.863039 3.818562 42 H 5.548000 6.136044 5.437770 6.176809 6.060451 43 H 5.032420 5.080069 4.700885 5.099365 5.350146 44 H 2.725440 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076309 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992130 8.556428 12.919287 9.552185 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498361 7.771876 32 H 6.759471 7.926045 7.041843 8.887191 7.135298 33 H 5.733875 7.630293 7.224155 11.294916 8.086361 34 H 2.436319 4.187177 3.172123 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058872 9.632879 13.936944 10.622502 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386218 5.145622 5.014321 9.892368 6.135863 45 H 2.552527 3.923284 3.538361 8.138932 4.486228 46 H 2.767248 4.799250 4.189987 8.574625 5.085814 47 H 2.690992 4.482877 4.394824 9.432147 5.580343 48 H 3.436270 5.707383 5.404079 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930663 6.719320 27 C 8.705464 9.614342 9.370983 8.149457 7.063858 28 C 10.088785 10.997925 10.730240 9.486775 8.425434 29 C 10.851016 11.859841 11.718470 10.529494 9.386775 30 C 10.333757 11.442482 11.463917 10.369446 9.137866 31 C 8.979624 10.112090 10.194820 9.152686 7.889558 32 H 7.905818 8.355934 8.091690 7.332452 6.823974 33 H 9.102242 10.066481 10.126408 9.223688 8.166988 34 H 5.112888 6.007114 5.854244 4.737410 3.545494 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287545 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676761 7.403530 6.419223 42 H 11.928305 12.926132 12.755882 11.546300 10.425421 43 H 11.064418 12.225350 12.329758 11.281038 10.016778 44 H 7.100226 8.259287 8.573397 7.796354 6.559619 45 H 5.426197 6.528699 6.830071 6.111426 4.920048 46 H 6.442878 7.429722 7.308381 6.150469 4.920317 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832887 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645125 5.637812 6.466836 7.232439 7.238908 33 H 3.156627 3.668861 4.082630 4.086041 3.621159 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217267 37 H 8.342469 9.148841 10.519212 11.167773 10.526088 38 H 10.060712 10.637995 12.023834 12.856382 12.392932 39 H 8.154367 8.188494 9.471607 10.606731 10.588471 40 H 5.900475 6.128611 7.467405 8.477630 8.320648 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928002 4.985123 4.051195 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324003 3.654302 4.734722 5.439767 5.222877 47 H 4.008387 4.727612 5.639642 5.960343 5.406269 48 H 2.666760 3.192206 3.928295 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495161 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005968 4.958741 0.000000 35 H 2.832796 7.123843 4.789515 3.483055 0.000000 36 H 7.857475 8.727999 8.554345 5.229405 5.206397 37 H 9.148608 8.359655 9.278999 5.640850 6.817412 38 H 11.046497 9.108825 10.906897 7.030396 8.943286 39 H 9.448906 7.389601 9.498286 5.025229 8.085042 40 H 7.131765 6.464444 7.579306 2.761452 5.629924 41 H 3.369445 5.293490 4.221884 3.170551 4.522595 42 H 3.390731 8.017061 4.853239 6.933336 6.064453 43 H 2.136240 8.028717 4.130998 6.557885 4.576310 44 H 2.806422 5.154479 2.687431 3.641699 2.564513 45 H 4.106436 4.594269 3.791858 2.555331 3.019867 46 H 4.248285 7.414986 6.252130 2.655725 3.062789 47 H 4.428775 8.594209 6.840477 3.887189 2.514401 48 H 3.065555 7.890620 5.742585 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301529 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811198 10.096620 7.340890 5.439283 42 H 11.095206 12.250921 13.927993 11.582130 9.496009 43 H 9.728920 11.173576 13.144594 11.552271 9.241170 44 H 6.036951 7.111102 9.066896 8.311501 6.116877 45 H 4.829000 5.526240 7.347003 6.683749 4.608260 46 H 5.810309 6.879192 8.455287 6.376661 4.040552 47 H 5.373040 6.965503 8.863767 7.540643 5.153425 48 H 6.703480 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057686 4.767559 4.406540 47 H 4.897051 6.874102 5.985669 4.912788 4.822188 48 H 3.556631 5.132393 4.544118 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584081712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000027 0.000006 -0.000010 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1924. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1924. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3109 759. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000080 -0.000000112 -0.000000109 2 9 0.000000175 0.000000596 0.000000314 3 9 0.000000247 0.000000881 0.000000223 4 8 0.000000071 0.000000144 -0.000000044 5 7 0.000000202 -0.000000004 0.000000778 6 7 0.000000024 -0.000000113 0.000000360 7 7 0.000000445 0.000000165 0.000000759 8 7 -0.000000117 -0.000000103 -0.000000337 9 7 -0.000000484 -0.000001254 -0.000000698 10 6 -0.000000049 -0.000000230 0.000000760 11 6 0.000000070 0.000000020 0.000000626 12 6 0.000000192 0.000000130 0.000000294 13 6 0.000000046 0.000000249 0.000000128 14 6 0.000000007 0.000000166 -0.000000112 15 6 -0.000000005 0.000000462 -0.000000298 16 6 0.000000085 -0.000000031 -0.000000086 17 6 -0.000000201 -0.000000310 -0.000000348 18 6 -0.000000174 -0.000000342 -0.000000350 19 6 -0.000000233 -0.000001204 -0.000000477 20 6 -0.000000234 -0.000000534 -0.000000406 21 6 -0.000000255 -0.000000840 -0.000000317 22 6 -0.000000338 -0.000000979 -0.000000472 23 6 -0.000000375 -0.000000916 -0.000000516 24 6 -0.000000213 -0.000000719 -0.000000465 25 6 -0.000000179 -0.000000478 -0.000000484 26 6 0.000000144 0.000000467 0.000000223 27 6 0.000000207 0.000000563 0.000000144 28 6 0.000000147 0.000000876 0.000000184 29 6 0.000000297 0.000000928 0.000000393 30 6 0.000000284 0.000000863 0.000000389 31 6 0.000000171 0.000000684 0.000000178 32 1 0.000000121 -0.000000252 0.000000715 33 1 0.000000207 0.000000379 0.000000694 34 1 -0.000000054 -0.000000006 -0.000000013 35 1 0.000000090 0.000000357 0.000000001 36 1 -0.000000211 -0.000000481 -0.000000381 37 1 -0.000000255 -0.000000871 -0.000000355 38 1 -0.000000359 -0.000001184 -0.000000494 39 1 -0.000000242 -0.000000659 -0.000000533 40 1 -0.000000144 -0.000000337 -0.000000403 41 1 0.000000118 0.000000457 0.000000109 42 1 0.000000326 0.000001132 0.000000427 43 1 0.000000320 0.000000976 0.000000449 44 1 0.000000114 0.000000165 0.000000444 45 1 0.000000048 -0.000000083 0.000000221 46 1 -0.000000006 0.000000357 -0.000000385 47 1 -0.000000013 0.000000421 -0.000000462 48 1 0.000000059 0.000000607 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000044 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= -4.05D-11 DEPred=-1.39D-11 R= 2.92D+00 Trust test= 2.92D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00195 0.00245 0.00312 0.00386 0.00527 Eigenvalues --- 0.00811 0.00947 0.01336 0.01487 0.01636 Eigenvalues --- 0.01795 0.01906 0.02037 0.02068 0.02073 Eigenvalues --- 0.02129 0.02141 0.02155 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02263 0.02291 0.02298 0.02407 Eigenvalues --- 0.02468 0.02491 0.03102 0.04537 0.04724 Eigenvalues --- 0.04887 0.05166 0.05489 0.05560 0.05576 Eigenvalues --- 0.05681 0.06030 0.06311 0.06614 0.07149 Eigenvalues --- 0.07519 0.08435 0.08789 0.09816 0.12629 Eigenvalues --- 0.15161 0.15416 0.15790 0.15937 0.15970 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16019 Eigenvalues --- 0.16043 0.16134 0.16208 0.17026 0.18696 Eigenvalues --- 0.19292 0.19557 0.20992 0.21607 0.22043 Eigenvalues --- 0.22257 0.22544 0.23031 0.23408 0.23699 Eigenvalues --- 0.24052 0.24513 0.24640 0.24848 0.25005 Eigenvalues --- 0.25067 0.25212 0.25813 0.26121 0.27024 Eigenvalues --- 0.27391 0.28789 0.29399 0.30069 0.31305 Eigenvalues --- 0.32643 0.33661 0.34410 0.34448 0.34531 Eigenvalues --- 0.34660 0.34707 0.34826 0.34903 0.35350 Eigenvalues --- 0.35414 0.35449 0.35463 0.35497 0.35530 Eigenvalues --- 0.35723 0.35981 0.36097 0.36603 0.36779 Eigenvalues --- 0.39200 0.40733 0.41177 0.42009 0.42354 Eigenvalues --- 0.43165 0.44101 0.45305 0.45502 0.46489 Eigenvalues --- 0.46751 0.46852 0.47064 0.47499 0.47760 Eigenvalues --- 0.47980 0.48446 0.49333 0.51082 0.52559 Eigenvalues --- 0.52740 0.54136 0.54305 0.56235 0.59350 Eigenvalues --- 0.64341 0.67401 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.68488066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94604736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.751628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977255 6.694375 2 9 0 -2.005374 10.811614 2.790466 3 9 0 2.380420 9.362851 -0.051225 4 8 0 1.084752 8.431534 4.468648 5 7 0 1.112914 11.206999 5.095351 6 7 0 2.111523 10.935104 5.962656 7 7 0 2.702811 12.624612 4.577909 8 7 0 -0.487057 7.380683 6.491410 9 7 0 3.763377 4.203124 11.978395 10 6 0 3.037985 11.809898 5.611609 11 6 0 1.483577 12.211743 4.279353 12 6 0 -0.111175 10.438718 5.109422 13 6 0 -0.054421 9.196624 4.176824 14 6 0 -1.350911 8.340594 4.375889 15 6 0 -1.363115 7.114370 3.453565 16 6 0 -1.472200 7.893361 5.806948 17 6 0 -2.182725 7.278570 8.051759 18 6 0 -0.862547 7.032628 7.771374 19 6 0 2.980401 4.686040 11.266889 20 6 0 0.125103 6.437947 8.682747 21 6 0 -0.109204 6.369079 10.064291 22 6 0 0.820794 5.793613 10.914433 23 6 0 2.016788 5.278597 10.393129 24 6 0 2.266439 5.349728 9.015740 25 6 0 1.326861 5.924569 8.174063 26 6 0 0.065207 9.648515 2.725255 27 6 0 1.182082 9.293441 1.967003 28 6 0 1.293236 9.720928 0.652482 29 6 0 0.324964 10.502232 0.040646 30 6 0 -0.793888 10.863895 0.784487 31 6 0 -0.902680 10.436145 2.097902 32 1 0 3.987972 11.865128 6.126158 33 1 0 0.841906 12.607209 3.504364 34 1 0 0.914040 7.995907 5.326338 35 1 0 -2.211648 8.972421 4.139681 36 1 0 -2.732901 7.070638 8.958194 37 1 0 -1.018941 6.784487 10.485364 38 1 0 0.632196 5.747610 11.981597 39 1 0 3.191846 4.952269 8.612757 40 1 0 1.515741 5.973395 7.107568 41 1 0 1.958468 8.684671 2.413065 42 1 0 0.446196 10.817703 -0.989492 43 1 0 -1.583709 11.472972 0.358731 44 1 0 -0.939511 11.090533 4.826715 45 1 0 -0.259670 10.114539 6.140909 46 1 0 -0.479559 6.497712 3.633360 47 1 0 -2.255044 6.509375 3.635965 48 1 0 -1.366254 7.421434 2.404888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717248 5.423035 0.000000 4 O 4.642854 4.246169 4.793262 0.000000 5 N 5.441769 3.897762 5.612014 2.845479 0.000000 6 N 5.920268 5.198739 6.221821 3.090984 1.350320 7 N 7.628562 5.352469 5.672028 4.495771 2.192064 8 N 2.556261 5.270063 7.413331 2.768832 4.376023 9 N 9.350311 12.703097 13.162337 9.025008 10.171308 10 C 7.203507 5.864375 6.203879 4.066303 2.082285 11 C 6.599089 4.043504 5.260648 3.805900 1.346386 12 C 4.088023 3.017383 5.830764 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007960 5.879386 2.439124 3.847640 15 C 3.716400 3.810749 5.599399 2.959284 5.057251 16 C 1.738193 4.230797 7.163817 2.935758 4.262555 17 C 1.715142 6.339958 9.530209 4.984417 5.918964 18 C 2.543650 6.355803 8.782929 4.081287 5.337501 19 C 8.190298 11.585783 12.261005 7.989887 9.170512 20 C 3.983503 7.641130 9.482815 4.759616 6.048887 21 C 4.700519 8.731558 10.839029 6.081979 7.041974 22 C 6.074956 9.958233 11.636904 6.969680 7.953100 23 C 6.765801 10.227050 11.220423 6.775631 8.001837 24 C 6.297191 9.318510 9.916048 5.618715 7.141967 25 C 4.981784 7.998132 8.977034 4.480356 6.117867 26 C 5.265521 2.375785 3.626384 2.357951 3.023891 27 C 6.424480 3.625302 2.348207 2.647751 3.667840 28 C 7.594247 4.079387 1.343648 4.033501 4.688284 29 C 7.840135 3.617692 2.351920 4.946946 5.164068 30 C 6.926089 2.344010 3.609401 4.797782 4.726220 31 C 5.605758 1.355196 4.068102 3.686298 3.693445 32 H 7.985882 6.939520 6.856069 4.792244 3.124365 33 H 6.789759 3.441049 5.053226 4.292444 2.136650 34 H 4.112712 4.783496 5.739076 0.977008 3.225526 35 H 2.843149 2.290319 6.229223 3.356639 4.118173 36 H 2.449578 7.250177 10.609897 6.048349 6.842611 37 H 4.424840 8.740838 11.367644 6.583248 7.290792 38 H 6.772130 10.820250 12.685230 7.990786 8.800932 39 H 7.122532 9.759205 9.755830 5.806786 7.470993 40 H 4.925252 7.378617 7.967710 3.632092 5.621556 41 H 6.562390 4.514240 2.590502 2.247861 3.777798 42 H 8.873688 4.505365 2.595797 5.991065 6.133627 43 H 7.366601 2.555099 4.509434 5.767361 5.456930 44 H 4.157036 2.315204 6.148262 3.360971 2.073204 45 H 3.491422 3.841728 6.773303 2.726982 2.042216 46 H 4.211110 4.652777 5.473999 2.623822 5.181773 47 H 3.465801 4.391635 6.574589 3.942372 5.961595 48 H 4.611160 3.471377 4.882536 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434648 6.429271 0.000000 9 N 9.178087 11.261147 7.633484 0.000000 10 C 1.321678 1.358174 5.728692 9.946113 0.000000 11 C 2.204004 1.321411 5.667074 11.340666 2.086282 12 C 2.432035 3.602659 3.376797 10.053735 3.471244 13 C 3.301942 4.417498 2.973571 10.018739 4.295437 14 C 4.608445 5.901379 2.478529 10.053492 5.729353 15 C 5.741659 6.939644 3.172838 10.364796 6.787843 16 C 4.703138 6.428529 1.304543 8.894710 5.976553 17 C 6.014579 8.032202 2.306601 7.760990 7.330968 18 C 5.229328 7.360725 1.378566 6.863256 6.534603 19 C 8.242611 10.384625 6.487647 1.162970 9.095870 20 C 5.618646 7.859332 2.462813 5.393771 6.839198 21 C 6.527144 8.782909 3.732505 4.832395 7.702836 22 C 7.254034 9.505581 4.877745 3.510052 8.320551 23 C 7.185690 9.394219 5.090326 2.592351 8.158656 24 C 6.367240 8.532801 4.251913 3.511815 7.342832 25 C 5.532764 7.727621 2.870869 4.834555 6.643133 26 C 4.040233 4.387076 4.430799 11.355586 4.673331 27 C 4.418616 4.497349 5.187959 11.523991 4.802092 28 C 5.508336 5.082053 6.537528 12.838382 5.656933 29 C 6.200756 5.544854 7.212198 13.928794 6.332938 30 C 5.938006 5.451337 6.692972 13.799931 6.235325 31 C 4.926531 4.892789 5.367635 12.579618 5.455472 32 H 2.100652 2.150704 6.345829 9.643932 1.081798 33 H 3.232811 2.148434 6.164832 12.287100 3.146260 34 H 3.236934 5.018442 1.923269 8.170299 4.374820 35 H 5.085781 6.138603 3.322420 10.949546 6.146259 36 H 6.883007 8.920789 3.350368 7.716598 8.183113 37 H 6.890741 9.102556 4.073085 5.635880 8.091162 38 H 8.082460 10.314805 5.836250 3.491381 9.116793 39 H 6.632077 8.682395 4.891997 3.495052 7.487164 40 H 5.126825 7.214360 2.524145 5.648955 6.214490 41 H 4.205647 4.556724 4.930909 10.716225 4.600335 42 H 7.149788 6.273212 8.285407 14.930588 7.160751 43 H 6.734094 6.123887 7.453806 14.712532 7.004735 44 H 3.259345 3.960026 4.091321 10.986359 4.117526 45 H 2.515483 4.185657 2.765597 9.230708 3.745521 46 H 5.641788 6.968397 2.991345 9.638841 6.671275 47 H 6.638334 7.928664 3.469658 10.542122 7.746927 48 H 6.090855 6.953586 4.180228 11.327959 6.995641 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798899 2.545023 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969473 2.523073 1.504214 2.481358 17 C 7.211728 4.789072 4.819101 3.915589 4.673554 18 C 6.672461 4.387710 4.272790 3.671321 4.347497 19 C 10.377974 8.975831 8.934458 8.921991 9.263420 20 C 7.387290 5.369418 5.286385 4.934340 5.478748 21 C 8.374913 6.411918 6.531484 6.147083 6.769745 22 C 9.255051 7.492911 7.598806 7.345473 7.885328 23 C 9.259108 7.685873 7.634350 7.544827 7.934189 24 C 8.374574 6.841798 6.603038 6.599904 6.872075 25 C 7.397424 5.642474 5.347168 5.237726 5.561897 26 C 3.316192 2.517892 1.524981 2.537841 2.998738 27 C 3.735552 3.585941 2.534092 3.623079 3.665548 28 C 4.403928 4.727780 3.809470 4.770806 4.657941 29 C 4.715023 5.087901 4.353908 5.125969 5.096590 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113798 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221279 6.632455 7.638494 33 H 1.081084 2.861281 3.589943 4.875654 5.919119 34 H 4.381076 2.658091 1.923804 2.480357 3.077307 35 H 4.916035 2.739053 2.169165 1.093557 2.154789 36 H 8.130264 5.747213 5.878399 4.951788 5.672668 37 H 8.615816 6.563398 6.822491 6.313269 7.047940 38 H 10.091305 8.353795 8.560469 8.276659 8.864346 39 H 8.625342 7.299618 6.944804 7.075906 7.213848 40 H 6.849585 5.155439 4.630753 4.613393 4.789715 41 H 4.018555 3.824976 2.724823 3.863037 3.818559 42 H 5.547994 6.136045 5.437770 6.176810 6.060449 43 H 5.032425 5.080069 4.700885 5.099366 5.350146 44 H 2.725449 1.091295 2.189208 2.816852 4.227865 45 H 3.301903 1.091380 2.177688 2.730016 4.176173 46 H 6.076295 4.224452 2.785718 2.169521 1.092367 47 H 6.848959 4.712429 3.515193 2.172167 1.093082 48 H 5.880664 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700294 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722940 3.029348 2.503056 3.718134 1.402963 22 C 5.979394 4.406940 3.774601 2.452518 2.424783 23 C 6.327960 5.207477 4.270924 1.429381 2.801423 24 C 5.544712 4.944164 3.764459 2.453140 2.424959 25 C 4.161023 3.763704 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299710 6.767794 27 C 4.873460 7.239191 6.556105 10.533279 7.373755 28 C 6.128308 8.532100 7.909045 11.868541 8.753722 29 C 6.579228 8.992132 8.556430 12.919287 9.552186 30 C 5.874461 8.221719 7.968683 12.739383 9.100333 31 C 4.532894 6.859827 6.616180 11.498364 7.771880 32 H 6.759460 7.926031 7.041827 8.887161 7.135279 33 H 5.733876 7.630308 7.224160 11.294905 8.086362 34 H 2.436317 4.187176 3.172124 7.107405 3.783535 35 H 2.119182 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215448 6.607435 2.940128 37 H 4.829349 2.742433 2.729793 4.583558 2.162950 38 H 6.867243 5.070626 4.648818 2.674286 3.408243 39 H 6.186753 5.883231 4.633996 2.675819 3.408380 40 H 3.782284 4.034059 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768500 6.907815 42 H 7.643535 10.058873 9.632881 13.936943 10.622503 43 H 6.519902 8.782626 8.670871 13.633835 9.877285 44 H 3.386225 5.145635 5.014333 9.892375 6.135873 45 H 2.552526 3.923291 3.538368 8.138939 4.486237 46 H 2.767248 4.799246 4.189986 8.574628 5.085813 47 H 2.690991 4.482871 4.394822 9.432150 5.580342 48 H 3.436270 5.707380 5.404079 10.242600 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040309 9.082610 9.038869 7.930649 6.719304 27 C 8.705480 9.614355 9.370982 8.149441 7.063841 28 C 10.088800 10.997938 10.730240 9.486759 8.425417 29 C 10.851032 11.859856 11.718470 10.529479 9.386760 30 C 10.333775 11.442497 11.463919 10.369434 9.137852 31 C 8.979643 10.112106 10.194822 9.152675 7.889545 32 H 7.905839 8.355950 8.091663 7.332381 6.823904 33 H 9.102281 10.066512 10.126401 9.223643 8.166942 34 H 5.112904 6.007128 5.854246 4.737397 3.545476 35 H 6.804312 8.074515 8.404143 7.546729 6.171441 36 H 2.932477 4.252812 5.275414 5.287556 4.290688 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257026 9.051285 8.676760 7.403513 6.419204 42 H 11.928321 12.926146 12.755882 11.546286 10.425406 43 H 11.064438 12.225367 12.329761 11.281027 10.016766 44 H 7.100263 8.259318 8.573405 7.796338 6.559601 45 H 5.426236 6.528731 6.830078 6.111408 4.920025 46 H 6.442871 7.429717 7.308383 6.150479 4.920328 47 H 6.778473 7.934053 8.088426 7.122540 5.810885 48 H 7.832884 8.935621 8.935811 7.822518 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391376 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645140 5.637834 6.466864 7.232467 7.238929 33 H 3.156603 3.668822 4.082591 4.086012 3.621145 34 H 3.196446 3.611174 4.996441 5.879389 5.636558 35 H 2.764375 4.042398 5.000503 5.057352 4.104271 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342501 9.148870 10.519240 11.167803 10.526121 38 H 10.060736 10.638016 12.023855 12.856405 12.392956 39 H 8.154341 8.188465 9.471579 10.606705 10.588446 40 H 5.900442 6.128576 7.467372 8.477600 8.320620 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324002 3.654298 4.734719 5.439764 5.222876 47 H 4.008386 4.727610 5.639640 5.960341 5.406269 48 H 2.666759 3.192204 3.928293 4.235702 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495177 0.000000 33 H 3.120133 4.161998 0.000000 34 H 4.435994 5.005961 4.958720 0.000000 35 H 2.832799 7.123843 4.789520 3.483053 0.000000 36 H 7.857478 8.727984 8.554363 5.229405 5.206395 37 H 9.148642 8.359712 9.279073 5.640877 6.817426 38 H 11.046522 9.108866 10.906950 7.030416 8.943294 39 H 9.448883 7.389493 9.498210 5.025204 8.085034 40 H 7.131736 6.464334 7.579223 2.761409 5.629914 41 H 3.369445 5.293511 4.221842 3.170550 4.522595 42 H 3.390731 8.017092 4.853211 6.933335 6.064455 43 H 2.136241 8.028738 4.130994 6.557885 4.576313 44 H 2.806421 5.154478 2.687446 3.641700 2.564517 45 H 4.106435 4.594262 3.791865 2.555332 3.019862 46 H 4.248285 7.414988 6.252109 2.655727 3.062789 47 H 4.428776 8.594208 6.840468 3.887189 2.514400 48 H 3.065555 7.890628 5.742567 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313393 0.000000 38 H 4.713306 2.457658 0.000000 39 H 6.301543 4.959275 4.305051 0.000000 40 H 4.762323 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811224 10.096639 7.340859 5.439244 42 H 11.095207 12.250950 13.928015 11.582103 9.495980 43 H 9.728923 11.173609 13.144620 11.552248 9.241144 44 H 6.036963 7.111164 9.066942 8.311468 6.116833 45 H 4.829006 5.526303 7.347049 6.683713 4.608209 46 H 5.810306 6.879181 8.455278 6.376676 4.040575 47 H 5.373033 6.965479 8.863748 7.540667 5.153457 48 H 6.703476 8.112978 9.925162 8.087687 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985222 4.530357 0.000000 45 H 4.567437 7.199675 6.085393 1.772528 0.000000 46 H 3.495123 6.394538 6.057686 4.767563 4.406540 47 H 4.897048 6.874100 5.985670 4.912792 4.822186 48 H 3.556629 5.132391 4.544117 4.416971 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585777932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000034 -0.000006 0.000011 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2994 945. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000070 -0.000000049 -0.000000109 2 9 0.000000217 0.000000549 0.000000304 3 9 0.000000238 0.000000907 0.000000183 4 8 0.000000109 0.000000136 -0.000000361 5 7 0.000000064 0.000000036 0.000000214 6 7 0.000000089 0.000000014 0.000000896 7 7 -0.000000125 0.000000183 0.000000934 8 7 -0.000000129 -0.000000046 -0.000000278 9 7 -0.000000442 -0.000001248 -0.000000660 10 6 0.000000363 -0.000000424 0.000000346 11 6 0.000000277 0.000000201 0.000000802 12 6 0.000000189 -0.000000019 0.000000247 13 6 0.000000123 0.000000431 0.000000088 14 6 0.000000082 0.000000068 -0.000000125 15 6 -0.000000007 0.000000437 -0.000000251 16 6 -0.000000062 -0.000000086 -0.000000254 17 6 -0.000000147 -0.000000348 -0.000000466 18 6 -0.000000098 -0.000000448 0.000000022 19 6 -0.000000246 -0.000001268 -0.000000492 20 6 -0.000000151 -0.000000544 -0.000000406 21 6 -0.000000283 -0.000000726 -0.000000629 22 6 -0.000000304 -0.000000967 -0.000000486 23 6 -0.000000393 -0.000000878 -0.000000496 24 6 -0.000000383 -0.000000634 -0.000000690 25 6 -0.000000279 -0.000000544 -0.000000320 26 6 0.000000255 0.000000506 0.000000152 27 6 0.000000149 0.000000566 0.000000196 28 6 0.000000178 0.000000770 0.000000310 29 6 0.000000381 0.000000987 0.000000295 30 6 0.000000221 0.000000877 0.000000429 31 6 0.000000086 0.000000640 0.000000283 32 1 0.000000110 -0.000000260 0.000000727 33 1 0.000000274 0.000000297 0.000000791 34 1 -0.000000071 -0.000000133 0.000000281 35 1 0.000000078 0.000000403 -0.000000016 36 1 -0.000000164 -0.000000544 -0.000000333 37 1 -0.000000250 -0.000000800 -0.000000327 38 1 -0.000000334 -0.000001155 -0.000000429 39 1 -0.000000246 -0.000000710 -0.000000503 40 1 -0.000000161 -0.000000371 -0.000000410 41 1 0.000000083 0.000000497 0.000000089 42 1 0.000000338 0.000001126 0.000000402 43 1 0.000000283 0.000000986 0.000000447 44 1 0.000000124 0.000000166 0.000000359 45 1 -0.000000015 -0.000000029 0.000000343 46 1 -0.000000007 0.000000388 -0.000000393 47 1 -0.000000013 0.000000427 -0.000000453 48 1 0.000000072 0.000000633 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000062 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= 8.46D-11 DEPred=-1.75D-11 R=-4.83D+00 Trust test=-4.83D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 0.00257 0.00294 0.00389 0.00442 Eigenvalues --- 0.00811 0.00951 0.01339 0.01475 0.01636 Eigenvalues --- 0.01795 0.01906 0.02038 0.02068 0.02071 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02264 0.02289 0.02298 0.02405 Eigenvalues --- 0.02474 0.02491 0.03105 0.04532 0.04720 Eigenvalues --- 0.04848 0.05161 0.05483 0.05559 0.05587 Eigenvalues --- 0.05751 0.06068 0.06299 0.06627 0.07304 Eigenvalues --- 0.07491 0.08429 0.08767 0.09831 0.12593 Eigenvalues --- 0.15156 0.15382 0.15797 0.15935 0.15954 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16018 Eigenvalues --- 0.16044 0.16136 0.16192 0.16986 0.18714 Eigenvalues --- 0.19266 0.19386 0.20974 0.21590 0.22044 Eigenvalues --- 0.22317 0.22595 0.23038 0.23398 0.23698 Eigenvalues --- 0.24052 0.24467 0.24627 0.24847 0.24997 Eigenvalues --- 0.25068 0.25209 0.25805 0.26122 0.26989 Eigenvalues --- 0.27378 0.28742 0.29397 0.30089 0.31299 Eigenvalues --- 0.32660 0.33602 0.34376 0.34446 0.34525 Eigenvalues --- 0.34622 0.34707 0.34809 0.34902 0.35351 Eigenvalues --- 0.35415 0.35451 0.35463 0.35495 0.35530 Eigenvalues --- 0.35726 0.35980 0.36093 0.36561 0.36812 Eigenvalues --- 0.39211 0.40711 0.41136 0.42088 0.42338 Eigenvalues --- 0.43191 0.44025 0.45300 0.45525 0.46502 Eigenvalues --- 0.46763 0.46854 0.47020 0.47488 0.47733 Eigenvalues --- 0.47972 0.48439 0.49240 0.51073 0.52514 Eigenvalues --- 0.52925 0.54121 0.54335 0.56256 0.59319 Eigenvalues --- 0.64227 0.67246 1.26288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.31301864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21158901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 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-0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.256737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977248 6.694370 2 9 0 -2.005373 10.811606 2.790467 3 9 0 2.380432 9.362868 -0.051219 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111531 10.935100 5.962638 7 7 0 2.702780 12.624643 4.577917 8 7 0 -0.487055 7.380676 6.491406 9 7 0 3.763370 4.203117 11.978398 10 6 0 3.037980 11.809910 5.611594 11 6 0 1.483547 12.211767 4.279370 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340587 4.375884 15 6 0 -1.363104 7.114364 3.453560 16 6 0 -1.472198 7.893352 5.806944 17 6 0 -2.182724 7.278565 8.051756 18 6 0 -0.862546 7.032624 7.771372 19 6 0 2.980395 4.686034 11.266891 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109181 6.369130 10.064296 22 6 0 0.820815 5.793662 10.914439 23 6 0 2.016783 5.278592 10.393130 24 6 0 2.266412 5.349671 9.015733 25 6 0 1.326836 5.924515 8.174055 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324971 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987974 11.865141 6.126130 33 1 0 0.841860 12.607242 3.504399 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732899 7.070631 8.958190 37 1 0 -1.018897 6.784582 10.485370 38 1 0 0.632236 5.747700 11.981609 39 1 0 3.191800 4.952172 8.612747 40 1 0 1.515697 5.973301 7.107555 41 1 0 1.958478 8.684679 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583707 11.472971 0.358735 44 1 0 -0.939516 11.090520 4.826721 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479547 6.497707 3.633357 47 1 0 -2.255033 6.509366 3.635956 48 1 0 -1.366241 7.421429 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246169 4.793262 0.000000 5 N 5.441766 3.897756 5.612008 2.845487 0.000000 6 N 5.920277 5.198733 6.221792 3.090978 1.350321 7 N 7.628558 5.352457 5.672036 4.495792 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376027 9 N 9.350309 12.703093 13.162341 9.025008 10.171315 10 C 7.203513 5.864365 6.203856 4.066309 2.082285 11 C 6.599079 4.043494 5.260668 3.805924 1.346386 12 C 4.088018 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716404 3.810748 5.599403 2.959281 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984417 5.918962 18 C 2.543650 6.355798 8.782930 4.081287 5.337501 19 C 8.190296 11.585779 12.261009 7.989887 9.170519 20 C 3.983503 7.641125 9.482817 4.759615 6.048888 21 C 4.700519 8.731536 10.839016 6.081961 7.041938 22 C 6.074956 9.958214 11.636893 6.969665 7.953070 23 C 6.765799 10.227046 11.220426 6.775631 8.001841 24 C 6.297188 9.318520 9.916066 5.618732 7.142008 25 C 4.981780 7.998144 8.977053 4.480376 6.117911 26 C 5.265520 2.375785 3.626384 2.357951 3.023886 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985893 6.939510 6.856034 4.792245 3.124366 33 H 6.789741 3.441038 5.053275 4.292476 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118173 36 H 2.449580 7.250172 10.609899 6.048349 6.842609 37 H 4.424842 8.740801 11.367617 6.583216 7.290725 38 H 6.772132 10.820222 12.685210 7.990763 8.800883 39 H 7.122528 9.759228 9.755863 5.806817 7.471061 40 H 4.925246 7.378643 7.967745 3.632138 5.621638 41 H 6.562392 4.514240 2.590502 2.247861 3.777795 42 H 8.873686 4.505365 2.595797 5.991065 6.133620 43 H 7.366596 2.555098 4.509434 5.767361 5.456923 44 H 4.157023 2.315205 6.148262 3.360971 2.073203 45 H 3.491420 3.841731 6.773302 2.726982 2.042217 46 H 4.211114 4.652777 5.474004 2.623819 5.181775 47 H 3.465807 4.391634 6.574593 3.942369 5.961596 48 H 4.611164 3.471378 4.882538 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178100 11.261175 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946139 0.000000 11 C 2.204004 1.321411 5.667082 11.340683 2.086282 12 C 2.432036 3.602659 3.376793 10.053730 3.471245 13 C 3.301935 4.417506 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428535 1.304543 8.894709 5.976562 17 C 6.014590 8.032201 2.306602 7.760988 7.330977 18 C 5.229337 7.360732 1.378566 6.863255 6.534616 19 C 8.242624 10.384650 6.487646 1.162970 9.095896 20 C 5.618656 7.859343 2.462813 5.393770 6.839214 21 C 6.527116 8.782876 3.732500 4.832395 7.702809 22 C 7.254010 9.505556 4.877741 3.510052 8.320531 23 C 7.185702 9.394240 5.090325 2.592351 8.158679 24 C 6.367291 8.532868 4.251916 3.511815 7.342899 25 C 5.532819 7.727688 2.870874 4.834555 6.643200 26 C 4.040217 4.387078 4.430798 11.355586 4.673319 27 C 4.418592 4.497357 5.187960 11.523993 4.802075 28 C 5.508310 5.082056 6.537528 12.838384 5.656911 29 C 6.200733 5.544849 7.212197 13.928795 6.332915 30 C 5.937988 5.451327 6.692970 13.799930 6.235306 31 C 4.926518 4.892782 5.367633 12.579617 5.455458 32 H 2.100653 2.150704 6.345844 9.643966 1.081798 33 H 3.232811 2.148434 6.164837 12.287115 3.146260 34 H 3.236934 5.018462 1.923270 8.170297 4.374830 35 H 5.085783 6.138600 3.322419 10.949545 6.146258 36 H 6.883020 8.920787 3.350368 7.716592 8.183124 37 H 6.890682 9.102483 4.073074 5.635882 8.091098 38 H 8.082415 10.314754 5.836244 3.491381 9.116747 39 H 6.632156 8.682500 4.892003 3.495051 7.487267 40 H 5.126919 7.214470 2.524155 5.648955 6.214600 41 H 4.205622 4.556739 4.930912 10.716228 4.600321 42 H 7.149764 6.273205 8.285407 14.930589 7.160727 43 H 6.734079 6.123873 7.453803 14.712531 7.004716 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185656 2.765593 9.230701 3.745527 46 H 5.641781 6.968411 2.991344 9.638838 6.671276 47 H 6.638332 7.928671 3.469657 10.542119 7.746929 48 H 6.090846 6.953592 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969471 2.523073 1.504214 2.481358 17 C 7.211720 4.789064 4.819099 3.915589 4.673558 18 C 6.672461 4.387703 4.272787 3.671320 4.347498 19 C 10.377989 8.975827 8.934456 8.921989 9.263418 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374876 6.411881 6.531463 6.147076 6.769750 22 C 9.255021 7.492881 7.598789 7.345467 7.885332 23 C 9.259120 7.685867 7.634347 7.544825 7.934187 24 C 8.374627 6.841818 6.603052 6.599907 6.872067 25 C 7.397477 5.642499 5.347185 5.237730 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735571 3.585939 2.534092 3.623080 3.665551 28 C 4.403944 4.727779 3.809470 4.770807 4.657943 29 C 4.715031 5.087901 4.353908 5.125969 5.096592 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688590 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457737 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589960 4.875660 5.919135 34 H 4.381096 2.658091 1.923805 2.480358 3.077306 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130255 5.747206 5.878397 4.951789 5.672672 37 H 8.615741 6.563337 6.822455 6.313256 7.047949 38 H 10.091252 8.353750 8.560443 8.276651 8.864354 39 H 8.625428 7.299658 6.944830 7.075913 7.213836 40 H 6.849680 5.155494 4.630790 4.613402 4.789697 41 H 4.018580 3.824974 2.724823 3.863039 3.818562 42 H 5.548000 6.136045 5.437770 6.176809 6.060451 43 H 5.032419 5.080070 4.700885 5.099365 5.350147 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076311 4.224451 2.785718 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161025 3.763698 2.486655 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239192 6.556105 10.533281 7.373755 28 C 6.128309 8.532100 7.909044 11.868543 8.753722 29 C 6.579228 8.992130 8.556428 12.919287 9.552185 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771876 32 H 6.759472 7.926047 7.041844 8.887194 7.135301 33 H 5.733875 7.630292 7.224155 11.294917 8.086362 34 H 2.436320 4.187177 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940125 37 H 4.829340 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883224 4.633996 2.675818 3.408379 40 H 3.782288 4.034049 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643535 10.058872 9.632879 13.936944 10.622502 43 H 6.519899 8.782621 8.670867 13.633833 9.877281 44 H 3.386217 5.145621 5.014320 9.892367 6.135862 45 H 2.552527 3.923284 3.538360 8.138932 4.486227 46 H 2.767248 4.799250 4.189987 8.574626 5.085814 47 H 2.690992 4.482877 4.394824 9.432148 5.580343 48 H 3.436270 5.707383 5.404079 10.242597 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082594 9.038867 7.930664 6.719321 27 C 8.705464 9.614341 9.370983 8.149458 7.063860 28 C 10.088784 10.997925 10.730241 9.486776 8.425435 29 C 10.851015 11.859841 11.718470 10.529495 9.386776 30 C 10.333756 11.442481 11.463917 10.369447 9.137867 31 C 8.979623 10.112089 10.194820 9.152687 7.889559 32 H 7.905818 8.355935 8.091693 7.332457 6.823979 33 H 9.102239 10.066479 10.126409 9.223692 8.166991 34 H 5.112887 6.007114 5.854244 4.737411 3.545495 35 H 6.804305 8.074508 8.404142 7.546733 6.171446 36 H 2.932486 4.252816 5.275408 5.287544 4.290676 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257012 9.051273 8.676762 7.403531 6.419224 42 H 11.928305 12.926131 12.755883 11.546301 10.425422 43 H 11.064417 12.225349 12.329758 11.281039 10.016779 44 H 7.100223 8.259285 8.573396 7.796354 6.559620 45 H 5.426195 6.528697 6.830070 6.111427 4.920049 46 H 6.442878 7.429723 7.308381 6.150468 4.920317 47 H 6.778488 7.934065 8.088425 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466833 7.232436 7.238905 33 H 3.156629 3.668864 4.082634 4.086043 3.621160 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057349 4.104268 36 H 7.302353 8.315329 9.603056 10.032398 9.217267 37 H 8.342467 9.148840 10.519210 11.167771 10.526086 38 H 10.060711 10.637994 12.023833 12.856381 12.392930 39 H 8.154368 8.188496 9.471609 10.606733 10.588472 40 H 5.900477 6.128613 7.467407 8.477632 8.320650 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324003 3.654302 4.734723 5.439767 5.222878 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192206 3.928295 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005969 4.958743 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.728002 8.554344 5.229405 5.206397 37 H 9.148606 8.359654 9.278995 5.640849 6.817411 38 H 11.046496 9.108824 10.906894 7.030395 8.943285 39 H 9.448908 7.389608 9.498291 5.025230 8.085042 40 H 7.131767 6.464451 7.579311 2.761454 5.629924 41 H 3.369445 5.293488 4.221888 3.170550 4.522595 42 H 3.390731 8.017058 4.853241 6.933336 6.064453 43 H 2.136240 8.028715 4.130998 6.557885 4.576310 44 H 2.806422 5.154479 2.687430 3.641699 2.564513 45 H 4.106436 4.594269 3.791858 2.555331 3.019868 46 H 4.248286 7.414986 6.252132 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514400 48 H 3.065556 7.890619 5.742586 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313418 0.000000 38 H 4.713315 2.457661 0.000000 39 H 6.301528 4.959276 4.305051 0.000000 40 H 4.762306 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811196 10.096619 7.340892 5.439285 42 H 11.095206 12.250919 13.927992 11.582131 9.496011 43 H 9.728920 11.173574 13.144593 11.552273 9.241171 44 H 6.036950 7.111098 9.066893 8.311503 6.116879 45 H 4.829000 5.526236 7.347000 6.683750 4.608263 46 H 5.810309 6.879192 8.455287 6.376660 4.040551 47 H 5.373040 6.965504 8.863768 7.540642 5.153423 48 H 6.703480 8.112983 9.925167 8.087678 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057687 4.767559 4.406540 47 H 4.897051 6.874102 5.985669 4.912787 4.822188 48 H 3.556631 5.132393 4.544118 4.416970 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583693312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000036 0.000006 -0.000012 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3168 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2367 1277. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000016 -0.000000119 -0.000000085 2 9 0.000000197 0.000000591 0.000000314 3 9 0.000000255 0.000000881 0.000000213 4 8 0.000000108 0.000000130 -0.000000079 5 7 0.000000058 0.000000019 0.000000696 6 7 0.000000090 -0.000000166 0.000000508 7 7 0.000000394 0.000000046 0.000000877 8 7 -0.000000062 -0.000000099 -0.000000379 9 7 -0.000000444 -0.000001280 -0.000000658 10 6 0.000000015 -0.000000072 0.000000584 11 6 0.000000217 0.000000096 0.000000612 12 6 0.000000158 0.000000085 0.000000269 13 6 0.000000034 0.000000246 0.000000098 14 6 0.000000017 0.000000149 -0.000000108 15 6 -0.000000013 0.000000472 -0.000000292 16 6 -0.000000015 -0.000000009 -0.000000144 17 6 -0.000000226 -0.000000294 -0.000000379 18 6 -0.000000198 -0.000000380 -0.000000215 19 6 -0.000000356 -0.000001126 -0.000000593 20 6 -0.000000204 -0.000000533 -0.000000428 21 6 -0.000000273 -0.000000836 -0.000000333 22 6 -0.000000315 -0.000000984 -0.000000471 23 6 -0.000000299 -0.000000963 -0.000000465 24 6 -0.000000218 -0.000000724 -0.000000440 25 6 -0.000000186 -0.000000464 -0.000000468 26 6 0.000000151 0.000000478 0.000000192 27 6 0.000000187 0.000000573 0.000000161 28 6 0.000000145 0.000000868 0.000000201 29 6 0.000000316 0.000000929 0.000000379 30 6 0.000000268 0.000000866 0.000000406 31 6 0.000000161 0.000000665 0.000000205 32 1 0.000000075 -0.000000274 0.000000712 33 1 0.000000195 0.000000369 0.000000710 34 1 -0.000000069 -0.000000011 0.000000031 35 1 0.000000101 0.000000360 0.000000006 36 1 -0.000000209 -0.000000477 -0.000000389 37 1 -0.000000243 -0.000000868 -0.000000347 38 1 -0.000000361 -0.000001169 -0.000000496 39 1 -0.000000257 -0.000000666 -0.000000538 40 1 -0.000000143 -0.000000356 -0.000000406 41 1 0.000000114 0.000000461 0.000000107 42 1 0.000000327 0.000001135 0.000000420 43 1 0.000000316 0.000000979 0.000000442 44 1 0.000000113 0.000000173 0.000000448 45 1 0.000000050 -0.000000088 0.000000242 46 1 -0.000000003 0.000000358 -0.000000386 47 1 -0.000000008 0.000000423 -0.000000465 48 1 0.000000060 0.000000607 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000034 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= -6.18D-11 DEPred=-2.26D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 --- 0.00211 0.00247 0.00309 0.00387 0.00493 Eigenvalues --- 0.00812 0.00949 0.01339 0.01481 0.01636 Eigenvalues --- 0.01795 0.01906 0.02036 0.02068 0.02073 Eigenvalues --- 0.02129 0.02143 0.02155 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02299 0.02407 Eigenvalues --- 0.02470 0.02491 0.03106 0.04536 0.04724 Eigenvalues --- 0.04872 0.05163 0.05487 0.05560 0.05583 Eigenvalues --- 0.05705 0.06048 0.06302 0.06617 0.07162 Eigenvalues --- 0.07492 0.08439 0.08779 0.09825 0.12621 Eigenvalues --- 0.15164 0.15413 0.15792 0.15938 0.15967 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16018 Eigenvalues --- 0.16047 0.16134 0.16207 0.17027 0.18708 Eigenvalues --- 0.19292 0.19553 0.20959 0.21599 0.22045 Eigenvalues --- 0.22302 0.22555 0.23035 0.23406 0.23704 Eigenvalues --- 0.24050 0.24491 0.24651 0.24849 0.25005 Eigenvalues --- 0.25068 0.25212 0.25811 0.26124 0.27009 Eigenvalues --- 0.27401 0.28817 0.29397 0.30107 0.31323 Eigenvalues --- 0.32660 0.33635 0.34419 0.34451 0.34531 Eigenvalues --- 0.34657 0.34712 0.34829 0.34919 0.35350 Eigenvalues --- 0.35415 0.35452 0.35465 0.35497 0.35531 Eigenvalues --- 0.35723 0.35982 0.36108 0.36665 0.36779 Eigenvalues --- 0.39220 0.40702 0.41139 0.42046 0.42356 Eigenvalues --- 0.43178 0.44037 0.45297 0.45517 0.46532 Eigenvalues --- 0.46749 0.46857 0.47031 0.47503 0.47778 Eigenvalues --- 0.47983 0.48453 0.49293 0.51077 0.52527 Eigenvalues --- 0.52879 0.54124 0.54301 0.56244 0.59335 Eigenvalues --- 0.64339 0.67493 1.26302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.01658461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11235694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15930 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 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-0.00323 D11 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11217 0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03941 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56874 -0.00000 0.00000 -0.00001 -0.00001 -1.56875 D15 2.56798 -0.00000 0.00000 -0.00001 -0.00001 2.56797 D16 0.52850 -0.00000 0.00000 -0.00001 -0.00001 0.52849 D17 1.53702 -0.00000 0.00000 -0.00002 -0.00002 1.53700 D18 -0.60944 -0.00000 0.00000 -0.00002 -0.00002 -0.60946 D19 -2.64892 -0.00000 0.00000 -0.00002 -0.00002 -2.64894 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91560 -0.00000 0.00000 -0.00001 -0.00001 0.91560 D31 3.03151 -0.00000 0.00000 -0.00001 -0.00001 3.03150 D32 -1.13778 -0.00000 0.00000 -0.00001 -0.00001 -1.13779 D33 3.04617 0.00000 0.00000 -0.00000 -0.00000 3.04616 D34 -1.12112 -0.00000 0.00000 -0.00001 -0.00001 -1.12112 D35 0.99278 -0.00000 0.00000 -0.00000 -0.00000 0.99277 D36 -1.14974 0.00000 0.00000 -0.00000 -0.00000 -1.14974 D37 0.96617 -0.00000 0.00000 -0.00000 -0.00000 0.96616 D38 3.08006 0.00000 0.00000 -0.00000 -0.00000 3.08006 D39 -1.05278 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D40 1.07699 -0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D42 3.11901 -0.00000 0.00000 -0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00000 -0.00000 -1.03440 D44 1.02945 -0.00000 0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 -0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 -0.00000 -0.00000 -1.07753 D48 -0.01373 -0.00000 0.00000 0.00000 0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D50 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 0.00000 0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 0.00000 0.00000 -2.11172 D53 1.04455 0.00000 0.00000 0.00000 0.00000 1.04455 D54 1.00634 -0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 -0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 -0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96193 0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 -0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 -0.00000 -0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 0.00000 0.00000 0.00000 0.00000 2.36089 D64 -0.80861 0.00000 0.00000 0.00000 0.00000 -0.80861 D65 -1.77172 0.00000 0.00000 0.00000 0.00000 -1.77172 D66 1.34196 0.00000 0.00000 0.00000 0.00000 1.34197 D67 0.30059 0.00000 0.00000 0.00000 0.00000 0.30060 D68 -2.86891 0.00000 0.00000 0.00000 0.00000 -2.86891 D69 -0.01284 -0.00000 0.00000 0.00000 0.00000 -0.01284 D70 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D71 3.10298 0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86890 0.00000 0.00000 0.00003 0.00003 2.86893 D74 -0.27441 0.00000 0.00000 0.00003 0.00003 -0.27438 D75 -0.28917 0.00000 0.00000 0.00003 0.00003 -0.28913 D76 2.85071 0.00000 0.00000 0.00003 0.00003 2.85074 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12914 D78 -0.03177 0.00000 0.00000 0.00000 0.00000 -0.03177 D79 -0.01076 0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11152 0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D82 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D83 0.00764 -0.00000 0.00000 -0.00000 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0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.791446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977252 6.694373 2 9 0 -2.005375 10.811610 2.790465 3 9 0 2.380425 9.362858 -0.051222 4 8 0 1.084752 8.431532 4.468648 5 7 0 1.112911 11.206998 5.095352 6 7 0 2.111524 10.935101 5.962653 7 7 0 2.702803 12.624618 4.577913 8 7 0 -0.487057 7.380681 6.491408 9 7 0 3.763377 4.203125 11.978395 10 6 0 3.037984 11.809899 5.611607 11 6 0 1.483569 12.211748 4.279359 12 6 0 -0.111176 10.438715 5.109423 13 6 0 -0.054420 9.196623 4.176824 14 6 0 -1.350911 8.340592 4.375887 15 6 0 -1.363113 7.114368 3.453563 16 6 0 -1.472200 7.893358 5.806946 17 6 0 -2.182725 7.278567 8.051758 18 6 0 -0.862547 7.032627 7.771373 19 6 0 2.980401 4.686041 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109196 6.369096 10.064292 22 6 0 0.820802 5.793630 10.914434 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266431 5.349711 9.015737 25 6 0 1.326853 5.924553 8.174060 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182085 9.293443 1.967004 28 6 0 1.293240 9.720932 0.652484 29 6 0 0.324967 10.502235 0.040648 30 6 0 -0.793886 10.863896 0.784488 31 6 0 -0.902679 10.436145 2.097902 32 1 0 3.987972 11.865129 6.126153 33 1 0 0.841895 12.607217 3.504374 34 1 0 0.914041 7.995905 5.326339 35 1 0 -2.211647 8.972418 4.139679 36 1 0 -2.732901 7.070635 8.958192 37 1 0 -1.018927 6.784518 10.485366 38 1 0 0.632210 5.747640 11.981601 39 1 0 3.191832 4.952240 8.612753 40 1 0 1.515727 5.973365 7.107563 41 1 0 1.958471 8.684674 2.413067 42 1 0 0.446200 10.817708 -0.989490 43 1 0 -1.583708 11.472972 0.358732 44 1 0 -0.939512 11.090529 4.826715 45 1 0 -0.259671 10.114536 6.140910 46 1 0 -0.479556 6.497711 3.633357 47 1 0 -2.255042 6.509372 3.635961 48 1 0 -1.366252 7.421433 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441768 3.897761 5.612012 2.845482 0.000000 6 N 5.920270 5.198738 6.221813 3.090982 1.350321 7 N 7.628561 5.352467 5.672029 4.495776 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350310 12.703095 13.162336 9.025007 10.171307 10 C 7.203508 5.864374 6.203872 4.066304 2.082285 11 C 6.599087 4.043503 5.260652 3.805906 1.346386 12 C 4.088022 3.017384 5.830763 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007959 5.879387 2.439124 3.847640 15 C 3.716401 3.810748 5.599401 2.959283 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262555 17 C 1.715142 6.339956 9.530209 4.984417 5.918963 18 C 2.543650 6.355802 8.782929 4.081287 5.337499 19 C 8.190298 11.585781 12.261005 7.989885 9.170511 20 C 3.983503 7.641128 9.482815 4.759614 6.048885 21 C 4.700519 8.731551 10.839024 6.081972 7.041960 22 C 6.074956 9.958226 11.636900 6.969674 7.953087 23 C 6.765800 10.227048 11.220423 6.775630 8.001835 24 C 6.297190 9.318513 9.916052 5.618719 7.141977 25 C 4.981782 7.998135 8.977039 4.480361 6.117879 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594248 4.079387 1.343648 4.033501 4.688282 29 C 7.840136 3.617692 2.351920 4.946946 5.164067 30 C 6.926089 2.344010 3.609401 4.797782 4.726219 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985884 6.939519 6.856058 4.792243 3.124365 33 H 6.789755 3.441048 5.053238 4.292453 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225527 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048349 6.842610 37 H 4.424841 8.740826 11.367634 6.583237 7.290769 38 H 6.772131 10.820241 12.685223 7.990777 8.800913 39 H 7.122530 9.759212 9.755839 5.806795 7.471012 40 H 4.925250 7.378625 7.967720 3.632106 5.621580 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133625 43 H 7.366600 2.555099 4.509434 5.767361 5.456929 44 H 4.157034 2.315205 6.148260 3.360971 2.073204 45 H 3.491421 3.841728 6.773303 2.726983 2.042216 46 H 4.211111 4.652776 5.474001 2.623821 5.181773 47 H 3.465803 4.391634 6.574591 3.942371 5.961596 48 H 4.611161 3.471376 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429273 0.000000 9 N 9.178086 11.261149 7.633484 0.000000 10 C 1.321678 1.358174 5.728694 9.946114 0.000000 11 C 2.204004 1.321411 5.667075 11.340667 2.086282 12 C 2.432035 3.602659 3.376795 10.053732 3.471245 13 C 3.301940 4.417500 2.973570 10.018737 4.295437 14 C 4.608444 5.901381 2.478528 10.053492 5.729353 15 C 5.741658 6.939646 3.172838 10.364796 6.787842 16 C 4.703140 6.428530 1.304543 8.894710 5.976554 17 C 6.014580 8.032200 2.306601 7.760990 7.330969 18 C 5.229328 7.360725 1.378566 6.863256 6.534604 19 C 8.242610 10.384627 6.487647 1.162970 9.095872 20 C 5.618645 7.859332 2.462813 5.393771 6.839199 21 C 6.527131 8.782895 3.732503 4.832395 7.702823 22 C 7.254022 9.505568 4.877744 3.510052 8.320539 23 C 7.185689 9.394220 5.090326 2.592351 8.158658 24 C 6.367252 8.532817 4.251914 3.511815 7.342848 25 C 5.532778 7.727638 2.870870 4.834555 6.643149 26 C 4.040229 4.387076 4.430798 11.355585 4.673328 27 C 4.418609 4.497350 5.187959 11.523990 4.802087 28 C 5.508329 5.082053 6.537528 12.838381 5.656926 29 C 6.200750 5.544853 7.212197 13.928792 6.332932 30 C 5.938002 5.451335 6.692971 13.799930 6.235320 31 C 4.926528 4.892789 5.367634 12.579617 5.455470 32 H 2.100652 2.150704 6.345831 9.643935 1.081798 33 H 3.232811 2.148434 6.164833 12.287101 3.146260 34 H 3.236933 5.018446 1.923269 8.170297 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883009 8.920788 3.350368 7.716596 8.183115 37 H 6.890718 9.102529 4.073081 5.635881 8.091137 38 H 8.082441 10.314784 5.836248 3.491381 9.116773 39 H 6.632098 8.682423 4.891999 3.495051 7.487191 40 H 5.126853 7.214391 2.524149 5.648955 6.214521 41 H 4.205640 4.556726 4.930910 10.716224 4.600330 42 H 7.149782 6.273210 8.285407 14.930587 7.160745 43 H 6.734091 6.123885 7.453805 14.712531 7.004731 44 H 3.259346 3.960025 4.091319 10.986356 4.117526 45 H 2.515486 4.185657 2.765595 9.230705 3.745523 46 H 5.641786 6.968400 2.991345 9.638841 6.671274 47 H 6.638333 7.928666 3.469658 10.542122 7.746927 48 H 6.090853 6.953588 4.180228 11.327960 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386282 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211725 4.789069 4.819100 3.915589 4.673556 18 C 6.672460 4.387707 4.272789 3.671321 4.347498 19 C 10.377974 8.975829 8.934456 8.921990 9.263420 20 C 7.387289 5.369415 5.286384 4.934340 5.478749 21 C 8.374899 6.411906 6.531476 6.147081 6.769747 22 C 9.255038 7.492901 7.598800 7.345471 7.885330 23 C 9.259108 7.685870 7.634348 7.544826 7.934189 24 C 8.374587 6.841803 6.603042 6.599904 6.872073 25 C 7.397438 5.642481 5.347173 5.237727 5.561895 26 C 3.316195 2.517892 1.524981 2.537841 2.998738 27 C 3.735556 3.585940 2.534092 3.623080 3.665549 28 C 4.403931 4.727780 3.809470 4.770807 4.657942 29 C 4.715025 5.087901 4.353908 5.125970 5.096591 30 C 4.383792 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589948 4.875656 5.919124 34 H 4.381080 2.658090 1.923804 2.480357 3.077308 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130261 5.747211 5.878398 4.951789 5.672669 37 H 8.615790 6.563378 6.822479 6.313265 7.047944 38 H 10.091285 8.353780 8.560460 8.276657 8.864349 39 H 8.625365 7.299630 6.944811 7.075908 7.213845 40 H 6.849613 5.155456 4.630764 4.613396 4.789710 41 H 4.018561 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176810 6.060450 43 H 5.032425 5.080069 4.700885 5.099366 5.350146 44 H 2.725446 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730016 4.176173 46 H 6.076298 4.224452 2.785718 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503056 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270924 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299709 6.767793 27 C 4.873461 7.239192 6.556104 10.533278 7.373755 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579228 8.992132 8.556429 12.919286 9.552185 30 C 5.874461 8.221719 7.968682 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498362 7.771879 32 H 6.759462 7.926033 7.041829 8.887163 7.135281 33 H 5.733876 7.630303 7.224158 11.294905 8.086360 34 H 2.436318 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829347 2.742437 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648818 2.674286 3.408243 39 H 6.186754 5.883229 4.633996 2.675818 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782625 8.670870 13.633834 9.877283 44 H 3.386224 5.145632 5.014330 9.892372 6.135870 45 H 2.552526 3.923289 3.538366 8.138936 4.486234 46 H 2.767248 4.799248 4.189987 8.574629 5.085815 47 H 2.690991 4.482873 4.394823 9.432150 5.580343 48 H 3.436270 5.707381 5.404079 10.242600 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040302 9.082604 9.038867 7.930653 6.719309 27 C 8.705474 9.614350 9.370981 8.149446 7.063846 28 C 10.088794 10.997933 10.730239 9.486763 8.425422 29 C 10.851027 11.859850 11.718469 10.529483 9.386765 30 C 10.333769 11.442492 11.463918 10.369437 9.137856 31 C 8.979636 10.112100 10.194821 9.152678 7.889549 32 H 7.905827 8.355938 8.091665 7.332398 6.823923 33 H 9.102266 10.066499 10.126400 9.223655 8.166955 34 H 5.112898 6.007123 5.854244 4.737401 3.545481 35 H 6.804309 8.074512 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275413 5.287552 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257021 9.051280 8.676759 7.403517 6.419210 42 H 11.928316 12.926140 12.755881 11.546290 10.425410 43 H 11.064431 12.225361 12.329759 11.281030 10.016770 44 H 7.100251 8.259308 8.573402 7.796343 6.559607 45 H 5.426222 6.528720 6.830075 6.111414 4.920033 46 H 6.442874 7.429720 7.308384 6.150477 4.920326 47 H 6.778478 7.934057 8.088426 7.122536 5.810880 48 H 7.832886 8.935623 8.935811 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645136 5.637827 6.466855 7.232459 7.238924 33 H 3.156610 3.668833 4.082601 4.086020 3.621150 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302354 8.315329 9.603056 10.032399 9.217269 37 H 8.342490 9.148860 10.519230 11.167793 10.526110 38 H 10.060727 10.638008 12.023847 12.856396 12.392947 39 H 8.154349 8.188474 9.471587 10.606712 10.588454 40 H 5.900453 6.128587 7.467383 8.477609 8.320629 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985122 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008386 4.727611 5.639641 5.960342 5.406270 48 H 2.666760 3.192206 3.928295 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495173 0.000000 33 H 3.120138 4.161997 0.000000 34 H 4.435994 5.005961 4.958725 0.000000 35 H 2.832798 7.123843 4.789519 3.483054 0.000000 36 H 7.857477 8.727987 8.554358 5.229404 5.206396 37 H 9.148630 8.359688 9.279048 5.640867 6.817421 38 H 11.046513 9.108845 10.906930 7.030408 8.943291 39 H 9.448890 7.389523 9.498232 5.025212 8.085036 40 H 7.131745 6.464367 7.579249 2.761422 5.629917 41 H 3.369445 5.293503 4.221853 3.170550 4.522596 42 H 3.390731 8.017083 4.853219 6.933335 6.064456 43 H 2.136241 8.028733 4.130996 6.557885 4.576313 44 H 2.806421 5.154478 2.687441 3.641700 2.564515 45 H 4.106435 4.594264 3.791863 2.555332 3.019863 46 H 4.248284 7.414986 6.252115 2.655727 3.062789 47 H 4.428776 8.594208 6.840471 3.887189 2.514401 48 H 3.065554 7.890625 5.742572 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313402 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301538 4.959275 4.305051 0.000000 40 H 4.762317 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811214 10.096632 7.340868 5.439256 42 H 11.095207 12.250940 13.928007 11.582110 9.495989 43 H 9.728923 11.173598 13.144611 11.552255 9.241152 44 H 6.036961 7.111144 9.066926 8.311479 6.116848 45 H 4.829004 5.526281 7.347033 6.683725 4.608227 46 H 5.810307 6.879186 8.455282 6.376673 4.040569 47 H 5.373035 6.965488 8.863755 7.540660 5.153447 48 H 6.703478 8.112980 9.925165 8.087685 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985221 4.530356 0.000000 45 H 4.567436 7.199675 6.085393 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767561 4.406540 47 H 4.897050 6.874101 5.985670 4.912791 4.822186 48 H 3.556631 5.132393 4.544117 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585904928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000023 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000067 -0.000000055 -0.000000177 2 9 0.000000212 0.000000558 0.000000306 3 9 0.000000223 0.000000900 0.000000215 4 8 0.000000053 0.000000153 -0.000000168 5 7 0.000000178 0.000000125 0.000000320 6 7 0.000000084 -0.000000141 0.000000752 7 7 -0.000000097 0.000000152 0.000000790 8 7 -0.000000075 -0.000000132 -0.000000182 9 7 -0.000000402 -0.000001287 -0.000000624 10 6 0.000000220 -0.000000342 0.000000537 11 6 0.000000248 0.000000207 0.000000717 12 6 0.000000145 0.000000043 0.000000279 13 6 0.000000126 0.000000301 0.000000123 14 6 0.000000059 0.000000160 -0.000000107 15 6 -0.000000007 0.000000432 -0.000000286 16 6 -0.000000133 -0.000000015 -0.000000225 17 6 -0.000000091 -0.000000357 -0.000000429 18 6 -0.000000108 -0.000000412 -0.000000117 19 6 -0.000000360 -0.000001170 -0.000000587 20 6 -0.000000187 -0.000000534 -0.000000438 21 6 -0.000000251 -0.000000766 -0.000000506 22 6 -0.000000286 -0.000000975 -0.000000476 23 6 -0.000000344 -0.000000911 -0.000000514 24 6 -0.000000343 -0.000000672 -0.000000577 25 6 -0.000000229 -0.000000549 -0.000000343 26 6 0.000000204 0.000000502 0.000000172 27 6 0.000000173 0.000000562 0.000000176 28 6 0.000000220 0.000000787 0.000000255 29 6 0.000000324 0.000000973 0.000000327 30 6 0.000000240 0.000000876 0.000000406 31 6 0.000000109 0.000000661 0.000000271 32 1 0.000000145 -0.000000265 0.000000745 33 1 0.000000289 0.000000294 0.000000808 34 1 -0.000000043 -0.000000060 0.000000086 35 1 0.000000076 0.000000373 -0.000000014 36 1 -0.000000187 -0.000000519 -0.000000340 37 1 -0.000000262 -0.000000810 -0.000000337 38 1 -0.000000346 -0.000001155 -0.000000462 39 1 -0.000000267 -0.000000688 -0.000000514 40 1 -0.000000163 -0.000000358 -0.000000406 41 1 0.000000095 0.000000485 0.000000092 42 1 0.000000334 0.000001131 0.000000406 43 1 0.000000299 0.000000980 0.000000451 44 1 0.000000125 0.000000159 0.000000390 45 1 0.000000013 -0.000000062 0.000000304 46 1 -0.000000006 0.000000372 -0.000000387 47 1 -0.000000012 0.000000428 -0.000000452 48 1 0.000000068 0.000000621 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000446 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 0.000000039 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= 4.77D-11 DEPred=-9.79D-12 R=-4.88D+00 Trust test=-4.88D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00227 0.00258 0.00296 0.00388 0.00442 Eigenvalues --- 0.00813 0.00951 0.01337 0.01474 0.01634 Eigenvalues --- 0.01795 0.01906 0.02036 0.02068 0.02071 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02264 0.02288 0.02299 0.02406 Eigenvalues --- 0.02472 0.02491 0.03109 0.04531 0.04723 Eigenvalues --- 0.04847 0.05163 0.05483 0.05559 0.05585 Eigenvalues --- 0.05739 0.06077 0.06300 0.06623 0.07279 Eigenvalues --- 0.07477 0.08437 0.08764 0.09830 0.12594 Eigenvalues --- 0.15156 0.15404 0.15798 0.15938 0.15958 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16018 Eigenvalues --- 0.16045 0.16138 0.16200 0.17014 0.18727 Eigenvalues --- 0.19280 0.19419 0.20932 0.21596 0.22046 Eigenvalues --- 0.22316 0.22594 0.23040 0.23402 0.23702 Eigenvalues --- 0.24055 0.24480 0.24633 0.24847 0.25002 Eigenvalues --- 0.25069 0.25210 0.25805 0.26130 0.26989 Eigenvalues --- 0.27396 0.28799 0.29398 0.30104 0.31313 Eigenvalues --- 0.32677 0.33624 0.34387 0.34450 0.34527 Eigenvalues --- 0.34624 0.34711 0.34821 0.34934 0.35351 Eigenvalues --- 0.35415 0.35453 0.35465 0.35497 0.35531 Eigenvalues --- 0.35728 0.35982 0.36104 0.36609 0.36832 Eigenvalues --- 0.39204 0.40668 0.41104 0.42054 0.42346 Eigenvalues --- 0.43189 0.44017 0.45279 0.45518 0.46545 Eigenvalues --- 0.46764 0.46872 0.47047 0.47494 0.47783 Eigenvalues --- 0.47975 0.48425 0.49283 0.51031 0.52501 Eigenvalues --- 0.52968 0.54125 0.54324 0.56271 0.59328 Eigenvalues --- 0.64234 0.67411 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.35988008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27283434D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15930 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 -0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 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3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000020 0.000004 NO Predicted change in Energy=-9.255618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977250 6.694371 2 9 0 -2.005373 10.811606 2.790467 3 9 0 2.380432 9.362867 -0.051218 4 8 0 1.084755 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095352 6 7 0 2.111531 10.935100 5.962638 7 7 0 2.702780 12.624642 4.577916 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763370 4.203117 11.978397 10 6 0 3.037980 11.809910 5.611594 11 6 0 1.483547 12.211766 4.279369 12 6 0 -0.111176 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363105 7.114364 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278566 8.051756 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980395 4.686034 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109182 6.369127 10.064295 22 6 0 0.820814 5.793659 10.914438 23 6 0 2.016783 5.278592 10.393130 24 6 0 2.266413 5.349674 9.015734 25 6 0 1.326837 5.924517 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987973 11.865141 6.126130 33 1 0 0.841860 12.607241 3.504398 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732899 7.070633 8.958191 37 1 0 -1.018899 6.784577 10.485370 38 1 0 0.632235 5.747696 11.981608 39 1 0 3.191802 4.952176 8.612747 40 1 0 1.515699 5.973305 7.107555 41 1 0 1.958477 8.684678 2.413069 42 1 0 0.446206 10.817715 -0.989486 43 1 0 -1.583706 11.472972 0.358735 44 1 0 -0.939516 11.090520 4.826721 45 1 0 -0.259667 10.114529 6.140913 46 1 0 -0.479548 6.497707 3.633356 47 1 0 -2.255033 6.509366 3.635956 48 1 0 -1.366242 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441765 3.897756 5.612008 2.845487 0.000000 6 N 5.920276 5.198733 6.221792 3.090978 1.350321 7 N 7.628557 5.352456 5.672034 4.495792 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376027 9 N 9.350309 12.703094 13.162340 9.025008 10.171315 10 C 7.203512 5.864365 6.203856 4.066309 2.082285 11 C 6.599079 4.043494 5.260667 3.805924 1.346386 12 C 4.088017 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959281 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984417 5.918961 18 C 2.543650 6.355798 8.782930 4.081287 5.337500 19 C 8.190296 11.585779 12.261008 7.989886 9.170518 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731537 10.839016 6.081961 7.041940 22 C 6.074956 9.958215 11.636893 6.969665 7.953072 23 C 6.765799 10.227046 11.220425 6.775630 8.001841 24 C 6.297188 9.318520 9.916065 5.618730 7.142006 25 C 4.981780 7.998143 8.977051 4.480375 6.117910 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840135 3.617692 2.351920 4.946946 5.164061 30 C 6.926087 2.344010 3.609401 4.797782 4.726213 31 C 5.605755 1.355196 4.068102 3.686298 3.693439 32 H 7.985892 6.939509 6.856034 4.792245 3.124365 33 H 6.789740 3.441038 5.053273 4.292476 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290316 6.229222 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048349 6.842608 37 H 4.424842 8.740803 11.367618 6.583218 7.290729 38 H 6.772132 10.820224 12.685211 7.990764 8.800885 39 H 7.122528 9.759226 9.755861 5.806815 7.471058 40 H 4.925247 7.378642 7.967743 3.632135 5.621634 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133619 43 H 7.366597 2.555098 4.509434 5.767361 5.456923 44 H 4.157022 2.315205 6.148263 3.360971 2.073203 45 H 3.491419 3.841731 6.773302 2.726982 2.042217 46 H 4.211114 4.652776 5.474004 2.623818 5.181774 47 H 3.465808 4.391635 6.574593 3.942369 5.961596 48 H 4.611164 3.471378 4.882539 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178100 11.261174 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946138 0.000000 11 C 2.204004 1.321411 5.667082 11.340682 2.086282 12 C 2.432036 3.602659 3.376793 10.053730 3.471245 13 C 3.301935 4.417505 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741654 6.939652 3.172837 10.364793 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014589 8.032200 2.306602 7.760988 7.330976 18 C 5.229337 7.360732 1.378566 6.863255 6.534615 19 C 8.242624 10.384650 6.487646 1.162970 9.095895 20 C 5.618656 7.859343 2.462813 5.393771 6.839213 21 C 6.527118 8.782878 3.732500 4.832395 7.702811 22 C 7.254012 9.505558 4.877741 3.510052 8.320532 23 C 7.185702 9.394240 5.090325 2.592351 8.158679 24 C 6.367289 8.532866 4.251916 3.511815 7.342897 25 C 5.532816 7.727685 2.870873 4.834555 6.643197 26 C 4.040217 4.387077 4.430798 11.355585 4.673319 27 C 4.418592 4.497356 5.187960 11.523992 4.802075 28 C 5.508311 5.082055 6.537528 12.838384 5.656911 29 C 6.200733 5.544848 7.212198 13.928794 6.332915 30 C 5.937988 5.451326 6.692971 13.799930 6.235305 31 C 4.926518 4.892781 5.367633 12.579617 5.455458 32 H 2.100652 2.150704 6.345844 9.643966 1.081798 33 H 3.232811 2.148434 6.164837 12.287114 3.146260 34 H 3.236934 5.018461 1.923270 8.170297 4.374830 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883018 8.920787 3.350368 7.716593 8.183123 37 H 6.890685 9.102487 4.073075 5.635882 8.091102 38 H 8.082418 10.314757 5.836245 3.491381 9.116750 39 H 6.632152 8.682496 4.892002 3.495051 7.487262 40 H 5.126915 7.214466 2.524155 5.648955 6.214595 41 H 4.205623 4.556738 4.930911 10.716227 4.600321 42 H 7.149764 6.273204 8.285407 14.930588 7.160726 43 H 6.734079 6.123872 7.453804 14.712531 7.004715 44 H 3.259348 3.960020 4.091313 10.986352 4.117526 45 H 2.515492 4.185656 2.765594 9.230701 3.745526 46 H 5.641781 6.968410 2.991344 9.638838 6.671276 47 H 6.638333 7.928670 3.469657 10.542119 7.746928 48 H 6.090846 6.953592 4.180227 11.327957 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481358 17 C 7.211720 4.789064 4.819099 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377989 8.975827 8.934456 8.921989 9.263417 20 C 7.387294 5.369411 5.286382 4.934339 5.478748 21 C 8.374878 6.411883 6.531464 6.147077 6.769750 22 C 9.255023 7.492882 7.598790 7.345468 7.885332 23 C 9.259120 7.685867 7.634347 7.544825 7.934187 24 C 8.374624 6.841817 6.603051 6.599906 6.872067 25 C 7.397475 5.642498 5.347184 5.237729 5.561888 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657943 29 C 4.715030 5.087901 4.353908 5.125970 5.096593 30 C 4.383790 4.399083 3.851565 4.424418 4.637558 31 C 3.688589 3.113799 2.564737 3.127533 3.617184 32 H 3.130947 4.457736 5.221275 6.632457 7.638491 33 H 1.081084 2.861279 3.589959 4.875659 5.919134 34 H 4.381095 2.658090 1.923804 2.480358 3.077306 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130254 5.747206 5.878397 4.951789 5.672672 37 H 8.615745 6.563340 6.822457 6.313257 7.047949 38 H 10.091255 8.353752 8.560444 8.276652 8.864353 39 H 8.625424 7.299656 6.944829 7.075912 7.213837 40 H 6.849676 5.155491 4.630788 4.613402 4.789698 41 H 4.018579 3.824974 2.724823 3.863039 3.818562 42 H 5.547999 6.136045 5.437770 6.176810 6.060452 43 H 5.032418 5.080070 4.700885 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076310 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486655 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753722 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874460 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616176 11.498362 7.771877 32 H 6.759471 7.926046 7.041844 8.887193 7.135300 33 H 5.733875 7.630292 7.224155 11.294917 8.086362 34 H 2.436319 4.187177 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276851 9.768501 6.907815 42 H 7.643535 10.058872 9.632880 13.936943 10.622502 43 H 6.519900 8.782621 8.670868 13.633833 9.877281 44 H 3.386217 5.145620 5.014320 9.892367 6.135862 45 H 2.552527 3.923284 3.538360 8.138932 4.486227 46 H 2.767248 4.799251 4.189988 8.574626 5.085814 47 H 2.690992 4.482877 4.394825 9.432147 5.580343 48 H 3.436270 5.707383 5.404080 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082595 9.038867 7.930663 6.719320 27 C 8.705464 9.614342 9.370982 8.149457 7.063858 28 C 10.088784 10.997925 10.730240 9.486775 8.425434 29 C 10.851016 11.859841 11.718470 10.529494 9.386775 30 C 10.333757 11.442482 11.463917 10.369446 9.137866 31 C 8.979624 10.112090 10.194820 9.152687 7.889558 32 H 7.905820 8.355937 8.091693 7.332454 6.823976 33 H 9.102241 10.066481 10.126409 9.223690 8.166989 34 H 5.112888 6.007114 5.854244 4.737410 3.545494 35 H 6.804305 8.074509 8.404141 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287545 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676761 7.403530 6.419223 42 H 11.928305 12.926132 12.755882 11.546300 10.425421 43 H 11.064419 12.225350 12.329758 11.281038 10.016779 44 H 7.100225 8.259286 8.573396 7.796353 6.559618 45 H 5.426197 6.528698 6.830070 6.111425 4.920047 46 H 6.442878 7.429723 7.308382 6.150469 4.920317 47 H 6.778487 7.934064 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466833 7.232436 7.238905 33 H 3.156628 3.668863 4.082632 4.086042 3.621159 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302353 8.315329 9.603056 10.032398 9.217267 37 H 8.342469 9.148841 10.519212 11.167773 10.526088 38 H 10.060712 10.637995 12.023833 12.856382 12.392932 39 H 8.154367 8.188494 9.471607 10.606731 10.588471 40 H 5.900476 6.128611 7.467405 8.477630 8.320649 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324003 3.654302 4.734722 5.439767 5.222878 47 H 4.008387 4.727612 5.639643 5.960343 5.406270 48 H 2.666761 3.192207 3.928296 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005968 4.958743 0.000000 35 H 2.832796 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.728001 8.554343 5.229405 5.206397 37 H 9.148608 8.359657 9.278999 5.640850 6.817412 38 H 11.046497 9.108827 10.906897 7.030395 8.943286 39 H 9.448907 7.389603 9.498288 5.025229 8.085042 40 H 7.131765 6.464446 7.579308 2.761452 5.629924 41 H 3.369445 5.293488 4.221886 3.170550 4.522595 42 H 3.390731 8.017058 4.853240 6.933336 6.064454 43 H 2.136240 8.028715 4.130997 6.557886 4.576310 44 H 2.806423 5.154479 2.687430 3.641699 2.564512 45 H 4.106437 4.594269 3.791858 2.555331 3.019868 46 H 4.248286 7.414985 6.252131 2.655724 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514401 48 H 3.065556 7.890619 5.742586 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301529 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811197 10.096619 7.340890 5.439282 42 H 11.095207 12.250921 13.927993 11.582130 9.496010 43 H 9.728920 11.173576 13.144595 11.552271 9.241170 44 H 6.036949 7.111101 9.066895 8.311501 6.116876 45 H 4.828999 5.526239 7.347002 6.683748 4.608260 46 H 5.810310 6.879192 8.455287 6.376661 4.040552 47 H 5.373040 6.965503 8.863767 7.540643 5.153424 48 H 6.703481 8.112983 9.925167 8.087678 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394541 6.057687 4.767559 4.406539 47 H 4.897051 6.874102 5.985670 4.912787 4.822188 48 H 3.556631 5.132394 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583994235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000020 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2622 2503. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000014 -0.000000115 -0.000000138 2 9 0.000000204 0.000000573 0.000000316 3 9 0.000000257 0.000000880 0.000000211 4 8 0.000000095 0.000000141 -0.000000041 5 7 0.000000034 0.000000003 0.000000636 6 7 0.000000081 -0.000000139 0.000000465 7 7 0.000000388 0.000000043 0.000000870 8 7 -0.000000065 -0.000000116 -0.000000328 9 7 -0.000000429 -0.000001290 -0.000000649 10 6 0.000000071 -0.000000064 0.000000622 11 6 0.000000205 0.000000084 0.000000667 12 6 0.000000135 0.000000078 0.000000280 13 6 0.000000035 0.000000253 0.000000091 14 6 0.000000024 0.000000198 -0.000000106 15 6 -0.000000003 0.000000457 -0.000000301 16 6 -0.000000047 0.000000014 -0.000000163 17 6 -0.000000198 -0.000000316 -0.000000346 18 6 -0.000000183 -0.000000378 -0.000000240 19 6 -0.000000368 -0.000001118 -0.000000591 20 6 -0.000000197 -0.000000549 -0.000000412 21 6 -0.000000270 -0.000000818 -0.000000363 22 6 -0.000000318 -0.000000984 -0.000000464 23 6 -0.000000290 -0.000000966 -0.000000476 24 6 -0.000000226 -0.000000721 -0.000000454 25 6 -0.000000212 -0.000000473 -0.000000453 26 6 0.000000144 0.000000478 0.000000184 27 6 0.000000165 0.000000580 0.000000169 28 6 0.000000163 0.000000852 0.000000228 29 6 0.000000307 0.000000933 0.000000361 30 6 0.000000265 0.000000868 0.000000397 31 6 0.000000178 0.000000656 0.000000259 32 1 0.000000079 -0.000000272 0.000000708 33 1 0.000000202 0.000000361 0.000000710 34 1 -0.000000053 -0.000000009 -0.000000006 35 1 0.000000088 0.000000355 -0.000000002 36 1 -0.000000201 -0.000000478 -0.000000387 37 1 -0.000000245 -0.000000858 -0.000000352 38 1 -0.000000358 -0.000001168 -0.000000490 39 1 -0.000000257 -0.000000668 -0.000000536 40 1 -0.000000149 -0.000000349 -0.000000405 41 1 0.000000115 0.000000465 0.000000098 42 1 0.000000326 0.000001137 0.000000415 43 1 0.000000312 0.000000982 0.000000443 44 1 0.000000122 0.000000173 0.000000435 45 1 0.000000049 -0.000000099 0.000000243 46 1 -0.000000010 0.000000356 -0.000000387 47 1 -0.000000013 0.000000423 -0.000000459 48 1 0.000000061 0.000000607 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000444 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 0.000000025 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= -4.27D-11 DEPred=-9.26D-12 R= 4.62D+00 Trust test= 4.62D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -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 0.00247 0.00308 0.00387 0.00478 Eigenvalues --- 0.00813 0.00949 0.01340 0.01479 0.01633 Eigenvalues --- 0.01795 0.01906 0.02036 0.02068 0.02071 Eigenvalues --- 0.02129 0.02143 0.02155 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02264 0.02289 0.02299 0.02407 Eigenvalues --- 0.02472 0.02491 0.03101 0.04534 0.04729 Eigenvalues --- 0.04863 0.05169 0.05494 0.05560 0.05584 Eigenvalues --- 0.05715 0.06062 0.06296 0.06615 0.07180 Eigenvalues --- 0.07477 0.08434 0.08777 0.09828 0.12610 Eigenvalues --- 0.15155 0.15420 0.15792 0.15940 0.15968 Eigenvalues --- 0.15992 0.16002 0.16004 0.16012 0.16018 Eigenvalues --- 0.16046 0.16136 0.16215 0.17044 0.18713 Eigenvalues --- 0.19289 0.19534 0.20939 0.21607 0.22047 Eigenvalues --- 0.22313 0.22572 0.23042 0.23408 0.23708 Eigenvalues --- 0.24060 0.24482 0.24659 0.24848 0.25014 Eigenvalues --- 0.25069 0.25210 0.25811 0.26146 0.27003 Eigenvalues --- 0.27399 0.28815 0.29392 0.30109 0.31304 Eigenvalues --- 0.32685 0.33662 0.34392 0.34447 0.34530 Eigenvalues --- 0.34644 0.34712 0.34826 0.34935 0.35350 Eigenvalues --- 0.35415 0.35453 0.35465 0.35498 0.35531 Eigenvalues --- 0.35727 0.35983 0.36115 0.36638 0.36831 Eigenvalues --- 0.39263 0.40663 0.41113 0.42037 0.42356 Eigenvalues --- 0.43189 0.44027 0.45301 0.45526 0.46556 Eigenvalues --- 0.46762 0.46878 0.47046 0.47505 0.47796 Eigenvalues --- 0.47986 0.48474 0.49361 0.51053 0.52568 Eigenvalues --- 0.52944 0.54138 0.54311 0.56250 0.59327 Eigenvalues --- 0.64284 0.67466 1.26287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.13043163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16589338D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -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 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.782863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977251 6.694373 2 9 0 -2.005374 10.811610 2.790466 3 9 0 2.380426 9.362860 -0.051222 4 8 0 1.084752 8.431531 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111525 10.935100 5.962652 7 7 0 2.702800 12.624621 4.577915 8 7 0 -0.487057 7.380680 6.491408 9 7 0 3.763377 4.203126 11.978396 10 6 0 3.037983 11.809899 5.611606 11 6 0 1.483566 12.211750 4.279361 12 6 0 -0.111176 10.438714 5.109423 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350910 8.340591 4.375886 15 6 0 -1.363112 7.114368 3.453562 16 6 0 -1.472200 7.893357 5.806946 17 6 0 -2.182725 7.278567 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980400 4.686041 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109193 6.369103 10.064293 22 6 0 0.820805 5.793636 10.914435 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266428 5.349705 9.015736 25 6 0 1.326850 5.924546 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182086 9.293444 1.967005 28 6 0 1.293241 9.720933 0.652485 29 6 0 0.324968 10.502237 0.040649 30 6 0 -0.793886 10.863896 0.784489 31 6 0 -0.902679 10.436144 2.097902 32 1 0 3.987972 11.865129 6.126151 33 1 0 0.841890 12.607220 3.504379 34 1 0 0.914041 7.995904 5.326339 35 1 0 -2.211647 8.972417 4.139678 36 1 0 -2.732901 7.070634 8.958192 37 1 0 -1.018921 6.784529 10.485366 38 1 0 0.632216 5.747652 11.981602 39 1 0 3.191827 4.952229 8.612752 40 1 0 1.515722 5.973354 7.107561 41 1 0 1.958472 8.684675 2.413067 42 1 0 0.446201 10.817710 -0.989489 43 1 0 -1.583708 11.472972 0.358732 44 1 0 -0.939513 11.090527 4.826716 45 1 0 -0.259671 10.114534 6.140911 46 1 0 -0.479555 6.497710 3.633356 47 1 0 -2.255041 6.509371 3.635960 48 1 0 -1.366251 7.421433 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441767 3.897761 5.612011 2.845482 0.000000 6 N 5.920270 5.198738 6.221810 3.090982 1.350321 7 N 7.628560 5.352466 5.672029 4.495778 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350310 12.703094 13.162336 9.025007 10.171306 10 C 7.203508 5.864373 6.203870 4.066305 2.082285 11 C 6.599086 4.043502 5.260654 3.805908 1.346386 12 C 4.088022 3.017384 5.830763 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847640 15 C 3.716402 3.810747 5.599402 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262555 17 C 1.715142 6.339955 9.530210 4.984417 5.918962 18 C 2.543650 6.355801 8.782929 4.081287 5.337499 19 C 8.190297 11.585780 12.261005 7.989885 9.170510 20 C 3.983503 7.641127 9.482815 4.759614 6.048884 21 C 4.700519 8.731548 10.839023 6.081970 7.041955 22 C 6.074956 9.958224 11.636898 6.969672 7.953083 23 C 6.765800 10.227047 11.220423 6.775629 8.001834 24 C 6.297190 9.318514 9.916054 5.618721 7.141981 25 C 4.981782 7.998137 8.977041 4.480363 6.117883 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688282 29 C 7.840136 3.617692 2.351920 4.946946 5.164066 30 C 6.926089 2.344010 3.609401 4.797782 4.726218 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985885 6.939518 6.856055 4.792243 3.124365 33 H 6.789753 3.441047 5.053243 4.292456 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225527 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250175 10.609898 6.048349 6.842609 37 H 4.424841 8.740822 11.367631 6.583233 7.290760 38 H 6.772131 10.820237 12.685220 7.990774 8.800906 39 H 7.122530 9.759214 9.755843 5.806798 7.471019 40 H 4.925250 7.378628 7.967725 3.632111 5.621590 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133625 43 H 7.366600 2.555099 4.509434 5.767361 5.456928 44 H 4.157032 2.315205 6.148260 3.360971 2.073204 45 H 3.491421 3.841728 6.773303 2.726983 2.042216 46 H 4.211112 4.652775 5.474001 2.623820 5.181773 47 H 3.465803 4.391634 6.574592 3.942371 5.961596 48 H 4.611162 3.471376 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429274 0.000000 9 N 9.178086 11.261150 7.633483 0.000000 10 C 1.321678 1.358174 5.728695 9.946115 0.000000 11 C 2.204004 1.321411 5.667075 11.340667 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301939 4.417501 2.973570 10.018737 4.295436 14 C 4.608444 5.901381 2.478528 10.053492 5.729353 15 C 5.741657 6.939647 3.172838 10.364796 6.787842 16 C 4.703140 6.428530 1.304543 8.894709 5.976555 17 C 6.014581 8.032200 2.306601 7.760989 7.330969 18 C 5.229328 7.360725 1.378566 6.863256 6.534605 19 C 8.242610 10.384627 6.487647 1.162970 9.095873 20 C 5.618645 7.859332 2.462813 5.393771 6.839199 21 C 6.527126 8.782890 3.732503 4.832395 7.702818 22 C 7.254017 9.505564 4.877743 3.510052 8.320534 23 C 7.185689 9.394221 5.090325 2.592351 8.158658 24 C 6.367257 8.532824 4.251914 3.511815 7.342854 25 C 5.532783 7.727644 2.870871 4.834555 6.643156 26 C 4.040228 4.387077 4.430798 11.355584 4.673327 27 C 4.418607 4.497351 5.187959 11.523990 4.802085 28 C 5.508327 5.082053 6.537528 12.838381 5.656924 29 C 6.200748 5.544852 7.212197 13.928792 6.332929 30 C 5.938000 5.451334 6.692971 13.799929 6.235318 31 C 4.926527 4.892788 5.367634 12.579616 5.455468 32 H 2.100652 2.150704 6.345832 9.643936 1.081798 33 H 3.232811 2.148434 6.164833 12.287101 3.146260 34 H 3.236933 5.018447 1.923268 8.170296 4.374822 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883009 8.920787 3.350368 7.716596 8.183115 37 H 6.890710 9.102520 4.073080 5.635881 8.091128 38 H 8.082434 10.314776 5.836247 3.491381 9.116765 39 H 6.632106 8.682434 4.892000 3.495051 7.487202 40 H 5.126863 7.214403 2.524150 5.648955 6.214533 41 H 4.205638 4.556727 4.930910 10.716224 4.600328 42 H 7.149779 6.273209 8.285407 14.930586 7.160742 43 H 6.734089 6.123883 7.453805 14.712530 7.004729 44 H 3.259346 3.960024 4.091318 10.986354 4.117526 45 H 2.515487 4.185657 2.765595 9.230704 3.745524 46 H 5.641785 6.968401 2.991346 9.638842 6.671274 47 H 6.638333 7.928666 3.469658 10.542122 7.746927 48 H 6.090852 6.953589 4.180228 11.327960 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211724 4.789068 4.819100 3.915589 4.673556 18 C 6.672459 4.387706 4.272789 3.671321 4.347498 19 C 10.377974 8.975827 8.934456 8.921990 9.263420 20 C 7.387288 5.369414 5.286383 4.934340 5.478749 21 C 8.374893 6.411901 6.531474 6.147080 6.769748 22 C 9.255033 7.492896 7.598798 7.345471 7.885331 23 C 9.259108 7.685869 7.634347 7.544826 7.934189 24 C 8.374592 6.841805 6.603043 6.599905 6.872073 25 C 7.397443 5.642484 5.347174 5.237727 5.561894 26 C 3.316196 2.517892 1.524981 2.537841 2.998738 27 C 3.735558 3.585940 2.534092 3.623080 3.665549 28 C 4.403933 4.727779 3.809470 4.770807 4.657942 29 C 4.715026 5.087900 4.353908 5.125970 5.096591 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589949 4.875657 5.919125 34 H 4.381082 2.658090 1.923804 2.480357 3.077308 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130260 5.747210 5.878398 4.951789 5.672670 37 H 8.615780 6.563370 6.822474 6.313263 7.047945 38 H 10.091277 8.353774 8.560457 8.276656 8.864351 39 H 8.625374 7.299634 6.944814 7.075909 7.213844 40 H 6.849623 5.155463 4.630769 4.613397 4.789708 41 H 4.018563 3.824975 2.724823 3.863038 3.818561 42 H 5.547996 6.136044 5.437770 6.176810 6.060450 43 H 5.032424 5.080069 4.700885 5.099366 5.350146 44 H 2.725445 1.091295 2.189207 2.816850 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076300 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239192 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579228 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739382 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771878 32 H 6.759463 7.926034 7.041830 8.887165 7.135282 33 H 5.733876 7.630301 7.224157 11.294905 8.086359 34 H 2.436318 4.187176 3.172122 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829346 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034055 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782624 8.670870 13.633833 9.877283 44 H 3.386223 5.145630 5.014328 9.892370 6.135868 45 H 2.552526 3.923288 3.538365 8.138935 4.486232 46 H 2.767248 4.799249 4.189988 8.574629 5.085815 47 H 2.690992 4.482874 4.394824 9.432150 5.580343 48 H 3.436270 5.707382 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040299 9.082602 9.038867 7.930654 6.719311 27 C 8.705472 9.614348 9.370981 8.149447 7.063848 28 C 10.088792 10.997931 10.730239 9.486765 8.425424 29 C 10.851024 11.859848 11.718469 10.529485 9.386766 30 C 10.333766 11.442489 11.463917 10.369439 9.137858 31 C 8.979634 10.112098 10.194820 9.152679 7.889550 32 H 7.905822 8.355934 8.091667 7.332405 6.823930 33 H 9.102260 10.066494 10.126400 9.223660 8.166960 34 H 5.112895 6.007120 5.854244 4.737402 3.545483 35 H 6.804308 8.074511 8.404142 7.546731 6.171443 36 H 2.932481 4.252814 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051278 8.676759 7.403519 6.419212 42 H 11.928313 12.926138 12.755881 11.546291 10.425412 43 H 11.064428 12.225358 12.329759 11.281031 10.016771 44 H 7.100246 8.259303 8.573400 7.796345 6.559609 45 H 5.426217 6.528715 6.830074 6.111416 4.920035 46 H 6.442876 7.429722 7.308385 6.150476 4.920325 47 H 6.778480 7.934059 8.088427 7.122535 5.810878 48 H 7.832887 8.935624 8.935812 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645134 5.637824 6.466852 7.232455 7.238921 33 H 3.156613 3.668837 4.082606 4.086024 3.621152 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342485 9.148856 10.519227 11.167789 10.526105 38 H 10.060724 10.638005 12.023844 12.856393 12.392944 39 H 8.154352 8.188477 9.471591 10.606716 10.588457 40 H 5.900457 6.128591 7.467387 8.477613 8.320633 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985122 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008387 4.727611 5.639642 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495171 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005962 4.958728 0.000000 35 H 2.832798 7.123842 4.789518 3.483054 0.000000 36 H 7.857477 8.727988 8.554355 5.229404 5.206396 37 H 9.148626 8.359679 9.279037 5.640863 6.817419 38 H 11.046510 9.108838 10.906922 7.030405 8.943290 39 H 9.448893 7.389535 9.498241 5.025214 8.085037 40 H 7.131749 6.464380 7.579258 2.761428 5.629919 41 H 3.369445 5.293501 4.221857 3.170550 4.522596 42 H 3.390731 8.017079 4.853222 6.933336 6.064455 43 H 2.136241 8.028731 4.130997 6.557885 4.576312 44 H 2.806421 5.154478 2.687439 3.641700 2.564515 45 H 4.106435 4.594265 3.791862 2.555332 3.019863 46 H 4.248284 7.414985 6.252117 2.655727 3.062789 47 H 4.428776 8.594208 6.840472 3.887189 2.514401 48 H 3.065554 7.890625 5.742574 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313405 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762315 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811211 10.096629 7.340872 5.439261 42 H 11.095207 12.250936 13.928004 11.582114 9.495993 43 H 9.728922 11.173594 13.144607 11.552258 9.241155 44 H 6.036959 7.111135 9.066920 8.311483 6.116853 45 H 4.829003 5.526273 7.347026 6.683729 4.608233 46 H 5.810308 6.879188 8.455284 6.376672 4.040567 47 H 5.373036 6.965491 8.863758 7.540657 5.153443 48 H 6.703478 8.112981 9.925166 8.087685 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985221 4.530356 0.000000 45 H 4.567436 7.199674 6.085393 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767561 4.406540 47 H 4.897050 6.874102 5.985670 4.912790 4.822187 48 H 3.556632 5.132393 4.544117 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586030429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000015 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2940 904. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000056 -0.000000070 -0.000000183 2 9 0.000000180 0.000000568 0.000000316 3 9 0.000000219 0.000000899 0.000000225 4 8 0.000000034 0.000000147 -0.000000091 5 7 0.000000135 0.000000033 0.000000408 6 7 0.000000092 -0.000000152 0.000000651 7 7 0.000000046 0.000000085 0.000000872 8 7 -0.000000057 -0.000000128 -0.000000256 9 7 -0.000000388 -0.000001300 -0.000000612 10 6 0.000000200 -0.000000220 0.000000531 11 6 0.000000227 0.000000227 0.000000694 12 6 0.000000125 0.000000068 0.000000303 13 6 0.000000113 0.000000270 0.000000126 14 6 0.000000047 0.000000197 -0.000000093 15 6 0.000000000 0.000000429 -0.000000294 16 6 -0.000000094 -0.000000001 -0.000000202 17 6 -0.000000162 -0.000000346 -0.000000372 18 6 -0.000000160 -0.000000374 -0.000000200 19 6 -0.000000557 -0.000001042 -0.000000761 20 6 -0.000000184 -0.000000552 -0.000000392 21 6 -0.000000249 -0.000000783 -0.000000389 22 6 -0.000000158 -0.000001038 -0.000000520 23 6 -0.000000262 -0.000000965 -0.000000441 24 6 -0.000000321 -0.000000706 -0.000000384 25 6 -0.000000158 -0.000000573 -0.000000395 26 6 0.000000184 0.000000501 0.000000186 27 6 0.000000174 0.000000568 0.000000162 28 6 0.000000218 0.000000804 0.000000236 29 6 0.000000301 0.000000965 0.000000352 30 6 0.000000264 0.000000870 0.000000384 31 6 0.000000164 0.000000659 0.000000253 32 1 0.000000117 -0.000000276 0.000000731 33 1 0.000000252 0.000000314 0.000000767 34 1 -0.000000027 -0.000000034 0.000000009 35 1 0.000000071 0.000000356 -0.000000014 36 1 -0.000000178 -0.000000510 -0.000000353 37 1 -0.000000262 -0.000000800 -0.000000353 38 1 -0.000000356 -0.000001138 -0.000000497 39 1 -0.000000296 -0.000000680 -0.000000532 40 1 -0.000000178 -0.000000352 -0.000000424 41 1 0.000000108 0.000000477 0.000000095 42 1 0.000000331 0.000001130 0.000000413 43 1 0.000000302 0.000000979 0.000000454 44 1 0.000000132 0.000000158 0.000000395 45 1 0.000000023 -0.000000072 0.000000293 46 1 -0.000000009 0.000000365 -0.000000387 47 1 -0.000000013 0.000000429 -0.000000451 48 1 0.000000068 0.000000616 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001300 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000036 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= 1.55D-11 DEPred=-5.78D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 6.07D-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 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00230 0.00264 0.00298 0.00396 0.00430 Eigenvalues --- 0.00816 0.00952 0.01340 0.01475 0.01632 Eigenvalues --- 0.01795 0.01906 0.02035 0.02068 0.02070 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02265 0.02286 0.02300 0.02406 Eigenvalues --- 0.02475 0.02492 0.03106 0.04528 0.04723 Eigenvalues --- 0.04822 0.05170 0.05486 0.05559 0.05584 Eigenvalues --- 0.05730 0.06095 0.06294 0.06621 0.07279 Eigenvalues --- 0.07442 0.08427 0.08760 0.09832 0.12581 Eigenvalues --- 0.15144 0.15405 0.15785 0.15942 0.15960 Eigenvalues --- 0.15992 0.16002 0.16004 0.16012 0.16020 Eigenvalues --- 0.16044 0.16138 0.16206 0.17034 0.18746 Eigenvalues --- 0.19260 0.19386 0.20901 0.21589 0.22047 Eigenvalues --- 0.22333 0.22609 0.23045 0.23404 0.23702 Eigenvalues --- 0.24065 0.24464 0.24636 0.24848 0.25015 Eigenvalues --- 0.25070 0.25210 0.25802 0.26124 0.26976 Eigenvalues --- 0.27390 0.28831 0.29391 0.30091 0.31295 Eigenvalues --- 0.32690 0.33657 0.34392 0.34446 0.34529 Eigenvalues --- 0.34640 0.34711 0.34825 0.34930 0.35351 Eigenvalues --- 0.35415 0.35452 0.35464 0.35498 0.35531 Eigenvalues --- 0.35728 0.35982 0.36112 0.36633 0.36820 Eigenvalues --- 0.39269 0.40681 0.41017 0.41966 0.42359 Eigenvalues --- 0.43196 0.44034 0.45282 0.45551 0.46563 Eigenvalues --- 0.46783 0.46916 0.47054 0.47499 0.47799 Eigenvalues --- 0.47983 0.48461 0.49315 0.51032 0.52523 Eigenvalues --- 0.52941 0.54129 0.54292 0.56282 0.59325 Eigenvalues --- 0.64233 0.67394 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.48677724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29969399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 -0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.070904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977253 6.694371 2 9 0 -2.005374 10.811604 2.790466 3 9 0 2.380435 9.362870 -0.051217 4 8 0 1.084756 8.431530 4.468648 5 7 0 1.112904 11.207002 5.095353 6 7 0 2.111529 10.935102 5.962638 7 7 0 2.702775 12.624647 4.577919 8 7 0 -0.487055 7.380673 6.491405 9 7 0 3.763368 4.203113 11.978396 10 6 0 3.037976 11.809914 5.611595 11 6 0 1.483542 12.211769 4.279371 12 6 0 -0.111177 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350906 8.340585 4.375884 15 6 0 -1.363101 7.114361 3.453560 16 6 0 -1.472197 7.893351 5.806943 17 6 0 -2.182723 7.278570 8.051757 18 6 0 -0.862545 7.032625 7.771372 19 6 0 2.980394 4.686031 11.266889 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109176 6.369137 10.064296 22 6 0 0.820819 5.793668 10.914439 23 6 0 2.016783 5.278590 10.393129 24 6 0 2.266408 5.349662 9.015732 25 6 0 1.326833 5.924506 8.174054 26 6 0 0.065213 9.648515 2.725258 27 6 0 1.182092 9.293448 1.967007 28 6 0 1.293247 9.720940 0.652488 29 6 0 0.324973 10.502241 0.040652 30 6 0 -0.793882 10.863897 0.784491 31 6 0 -0.902676 10.436143 2.097904 32 1 0 3.987970 11.865145 6.126131 33 1 0 0.841855 12.607244 3.504401 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972409 4.139673 36 1 0 -2.732897 7.070638 8.958193 37 1 0 -1.018890 6.784595 10.485372 38 1 0 0.632243 5.747712 11.981610 39 1 0 3.191792 4.952155 8.612744 40 1 0 1.515691 5.973287 7.107552 41 1 0 1.958479 8.684681 2.413070 42 1 0 0.446207 10.817716 -0.989485 43 1 0 -1.583706 11.472971 0.358734 44 1 0 -0.939518 11.090518 4.826721 45 1 0 -0.259668 10.114528 6.140913 46 1 0 -0.479544 6.497706 3.633357 47 1 0 -2.255030 6.509363 3.635955 48 1 0 -1.366237 7.421426 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246170 4.793262 0.000000 5 N 5.441761 3.897756 5.612008 2.845487 0.000000 6 N 5.920272 5.198732 6.221790 3.090977 1.350321 7 N 7.628553 5.352456 5.672036 4.495793 2.192064 8 N 2.556261 5.270060 7.413333 2.768833 4.376028 9 N 9.350308 12.703094 13.162340 9.025008 10.171317 10 C 7.203508 5.864364 6.203855 4.066309 2.082285 11 C 6.599074 4.043493 5.260669 3.805925 1.346386 12 C 4.088013 3.017384 5.830763 2.422731 1.445284 13 C 4.036465 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716407 3.810749 5.599403 2.959281 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339951 9.530210 4.984416 5.918958 18 C 2.543650 6.355798 8.782930 4.081286 5.337499 19 C 8.190296 11.585780 12.261008 7.989886 9.170521 20 C 3.983503 7.641125 9.482817 4.759614 6.048888 21 C 4.700519 8.731535 10.839014 6.081958 7.041933 22 C 6.074957 9.958213 11.636891 6.969663 7.953067 23 C 6.765799 10.227046 11.220426 6.775631 8.001843 24 C 6.297188 9.318523 9.916068 5.618734 7.142015 25 C 4.981780 7.998147 8.977055 4.480379 6.117919 26 C 5.265519 2.375785 3.626384 2.357951 3.023886 27 C 6.424480 3.625302 2.348207 2.647751 3.667835 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926085 2.344010 3.609401 4.797782 4.726212 31 C 5.605753 1.355196 4.068102 3.686298 3.693439 32 H 7.985888 6.939509 6.856032 4.792245 3.124365 33 H 6.789735 3.441037 5.053277 4.292478 2.136650 34 H 4.112712 4.783497 5.739077 0.977009 3.225534 35 H 2.843150 2.290316 6.229222 3.356639 4.118173 36 H 2.449580 7.250171 10.609899 6.048348 6.842603 37 H 4.424842 8.740797 11.367613 6.583212 7.290716 38 H 6.772132 10.820220 12.685207 7.990759 8.800876 39 H 7.122527 9.759232 9.755866 5.806821 7.471072 40 H 4.925246 7.378648 7.967750 3.632145 5.621651 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133619 43 H 7.366596 2.555098 4.509434 5.767361 5.456922 44 H 4.157017 2.315206 6.148263 3.360971 2.073203 45 H 3.491415 3.841732 6.773301 2.726982 2.042217 46 H 4.211117 4.652778 5.474006 2.623818 5.181775 47 H 3.465812 4.391635 6.574593 3.942369 5.961596 48 H 4.611167 3.471380 4.882539 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434658 6.429285 0.000000 9 N 9.178103 11.261179 7.633483 0.000000 10 C 1.321678 1.358174 5.728707 9.946143 0.000000 11 C 2.204004 1.321411 5.667083 11.340686 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301935 4.417506 2.973570 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053490 5.729355 15 C 5.741654 6.939653 3.172835 10.364791 6.787843 16 C 4.703146 6.428534 1.304543 8.894708 5.976561 17 C 6.014586 8.032197 2.306602 7.760987 7.330973 18 C 5.229336 7.360731 1.378566 6.863255 6.534615 19 C 8.242627 10.384653 6.487646 1.162970 9.095899 20 C 5.618656 7.859344 2.462813 5.393770 6.839214 21 C 6.527110 8.782871 3.732499 4.832395 7.702803 22 C 7.254006 9.505552 4.877740 3.510052 8.320526 23 C 7.185704 9.394243 5.090325 2.592351 8.158682 24 C 6.367300 8.532878 4.251916 3.511815 7.342909 25 C 5.532827 7.727696 2.870874 4.834555 6.643209 26 C 4.040216 4.387078 4.430798 11.355586 4.673319 27 C 4.418591 4.497357 5.187960 11.523992 4.802075 28 C 5.508309 5.082056 6.537528 12.838384 5.656910 29 C 6.200732 5.544848 7.212198 13.928794 6.332914 30 C 5.937987 5.451326 6.692971 13.799930 6.235304 31 C 4.926517 4.892781 5.367634 12.579617 5.455457 32 H 2.100652 2.150704 6.345846 9.643971 1.081798 33 H 3.232811 2.148434 6.164839 12.287117 3.146260 34 H 3.236935 5.018464 1.923270 8.170297 4.374831 35 H 5.085783 6.138601 3.322419 10.949545 6.146259 36 H 6.883014 8.920781 3.350368 7.716592 8.183118 37 H 6.890671 9.102472 4.073074 5.635882 8.091087 38 H 8.082408 10.314746 5.836244 3.491381 9.116739 39 H 6.632170 8.682515 4.892003 3.495050 7.487283 40 H 5.126934 7.214486 2.524156 5.648955 6.214616 41 H 4.205621 4.556740 4.930911 10.716227 4.600321 42 H 7.149762 6.273204 8.285407 14.930589 7.160725 43 H 6.734078 6.123871 7.453804 14.712531 7.004714 44 H 3.259348 3.960020 4.091313 10.986353 4.117526 45 H 2.515492 4.185656 2.765594 9.230701 3.745526 46 H 5.641781 6.968412 2.991341 9.638835 6.671276 47 H 6.638332 7.928671 3.469656 10.542117 7.746929 48 H 6.090845 6.953593 4.180225 11.327954 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386291 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969470 2.523072 1.504214 2.481359 17 C 7.211716 4.789060 4.819097 3.915589 4.673560 18 C 6.672460 4.387701 4.272787 3.671320 4.347498 19 C 10.377992 8.975828 8.934456 8.921989 9.263415 20 C 7.387294 5.369410 5.286382 4.934339 5.478747 21 C 8.374871 6.411877 6.531461 6.147076 6.769751 22 C 9.255018 7.492877 7.598787 7.345467 7.885332 23 C 9.259122 7.685868 7.634347 7.544825 7.934185 24 C 8.374634 6.841823 6.603054 6.599907 6.872064 25 C 7.397485 5.642504 5.347188 5.237730 5.561885 26 C 3.316203 2.517892 1.524981 2.537842 2.998740 27 C 3.735572 3.585939 2.534092 3.623080 3.665551 28 C 4.403944 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125970 5.096594 30 C 4.383790 4.399083 3.851565 4.424419 4.637559 31 C 3.688589 3.113799 2.564737 3.127534 3.617185 32 H 3.130947 4.457736 5.221275 6.632457 7.638491 33 H 1.081084 2.861279 3.589961 4.875660 5.919136 34 H 4.381097 2.658091 1.923805 2.480358 3.077305 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130249 5.747201 5.878395 4.951790 5.672675 37 H 8.615731 6.563329 6.822451 6.313255 7.047951 38 H 10.091245 8.353744 8.560440 8.276650 8.864354 39 H 8.625441 7.299666 6.944834 7.075913 7.213832 40 H 6.849693 5.155503 4.630796 4.613403 4.789693 41 H 4.018582 3.824974 2.724823 3.863039 3.818562 42 H 5.548000 6.136045 5.437770 6.176810 6.060452 43 H 5.032418 5.080070 4.700885 5.099365 5.350148 44 H 2.725439 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076312 4.224451 2.785718 2.169520 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880675 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741026 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029353 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270922 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453139 2.424959 25 C 4.161026 3.763698 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759069 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533280 7.373755 28 C 6.128309 8.532100 7.909044 11.868542 8.753722 29 C 6.579228 8.992130 8.556428 12.919287 9.552185 30 C 5.874460 8.221715 7.968680 12.739382 9.100330 31 C 4.532893 6.859822 6.616176 11.498362 7.771876 32 H 6.759471 7.926043 7.041844 8.887198 7.135301 33 H 5.733875 7.630287 7.224154 11.294919 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607429 2.940126 37 H 4.829340 2.742444 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674285 3.408243 39 H 6.186756 5.883224 4.633996 2.675818 3.408379 40 H 3.782289 4.034048 2.686793 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768502 6.907815 42 H 7.643535 10.058872 9.632879 13.936943 10.622502 43 H 6.519899 8.782620 8.670867 13.633833 9.877281 44 H 3.386216 5.145616 5.014318 9.892368 6.135861 45 H 2.552526 3.923279 3.538358 8.138932 4.486227 46 H 2.767248 4.799252 4.189987 8.574622 5.085812 47 H 2.690992 4.482880 4.394825 9.432145 5.580343 48 H 3.436270 5.707385 5.404079 10.242595 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040287 9.082592 9.038867 7.930666 6.719323 27 C 8.705461 9.614339 9.370983 8.149460 7.063862 28 C 10.088782 10.997922 10.730240 9.486778 8.425437 29 C 10.851013 11.859839 11.718470 10.529497 9.386779 30 C 10.333754 11.442479 11.463918 10.369450 9.137869 31 C 8.979621 10.112087 10.194820 9.152690 7.889561 32 H 7.905812 8.355930 8.091697 7.332468 6.823989 33 H 9.102235 10.066476 10.126411 9.223699 8.166998 34 H 5.112885 6.007112 5.854244 4.737414 3.545498 35 H 6.804304 8.074508 8.404142 7.546734 6.171447 36 H 2.932487 4.252817 5.275409 5.287544 4.290676 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257009 9.051271 8.676761 7.403533 6.419227 42 H 11.928303 12.926129 12.755882 11.546303 10.425424 43 H 11.064416 12.225348 12.329759 11.281041 10.016782 44 H 7.100219 8.259281 8.573396 7.796358 6.559624 45 H 5.426190 6.528693 6.830070 6.111431 4.920054 46 H 6.442878 7.429722 7.308379 6.150464 4.920313 47 H 6.778490 7.934066 8.088423 7.122521 5.810864 48 H 7.832888 8.935623 8.935807 7.822509 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645123 5.637809 6.466832 7.232435 7.238904 33 H 3.156630 3.668866 4.082635 4.086044 3.621160 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302352 8.315329 9.603055 10.032398 9.217266 37 H 8.342463 9.148836 10.519206 11.167768 10.526083 38 H 10.060708 10.637990 12.023829 12.856378 12.392928 39 H 8.154372 8.188500 9.471613 10.606737 10.588476 40 H 5.900483 6.128618 7.467412 8.477636 8.320655 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928003 4.985125 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434906 46 H 3.324004 3.654303 4.734724 5.439769 5.222880 47 H 4.008388 4.727613 5.639643 5.960344 5.406271 48 H 2.666761 3.192206 3.928296 4.235706 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005970 4.958745 0.000000 35 H 2.832796 7.123844 4.789515 3.483055 0.000000 36 H 7.857474 8.727996 8.554338 5.229404 5.206397 37 H 9.148603 8.359642 9.278985 5.640845 6.817410 38 H 11.046493 9.108815 10.906887 7.030392 8.943284 39 H 9.448912 7.389626 9.498303 5.025234 8.085043 40 H 7.131771 6.464468 7.579323 2.761461 5.629925 41 H 3.369445 5.293487 4.221890 3.170550 4.522595 42 H 3.390731 8.017056 4.853242 6.933335 6.064454 43 H 2.136240 8.028713 4.130997 6.557886 4.576310 44 H 2.806423 5.154479 2.687430 3.641699 2.564513 45 H 4.106437 4.594269 3.791858 2.555331 3.019869 46 H 4.248287 7.414985 6.252134 2.655723 3.062789 47 H 4.428777 8.594209 6.840479 3.887187 2.514400 48 H 3.065557 7.890618 5.742588 3.750281 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313421 0.000000 38 H 4.713317 2.457661 0.000000 39 H 6.301528 4.959276 4.305051 0.000000 40 H 4.762305 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811192 10.096615 7.340896 5.439290 42 H 11.095206 12.250915 13.927989 11.582135 9.496015 43 H 9.728919 11.173570 13.144590 11.552276 9.241176 44 H 6.036944 7.111090 9.066887 8.311510 6.116886 45 H 4.828994 5.526227 7.346994 6.683758 4.608272 46 H 5.810312 6.879193 8.455287 6.376655 4.040545 47 H 5.373044 6.965508 8.863770 7.540636 5.153416 48 H 6.703483 8.112984 9.925167 8.087674 5.702431 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473495 5.985225 4.530359 0.000000 45 H 4.567434 7.199675 6.085396 1.772528 0.000000 46 H 3.495128 6.394543 6.057689 4.767559 4.406539 47 H 4.897051 6.874103 5.985671 4.912787 4.822188 48 H 3.556630 5.132395 4.544120 4.416970 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584029849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000019 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 2848 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3134 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000032 -0.000000100 -0.000000134 2 9 0.000000239 0.000000559 0.000000304 3 9 0.000000267 0.000000878 0.000000199 4 8 0.000000107 0.000000146 -0.000000104 5 7 0.000000137 0.000000097 0.000000605 6 7 0.000000034 -0.000000119 0.000000516 7 7 0.000000290 0.000000123 0.000000777 8 7 -0.000000082 -0.000000114 -0.000000268 9 7 -0.000000421 -0.000001292 -0.000000643 10 6 0.000000082 -0.000000208 0.000000664 11 6 0.000000136 0.000000035 0.000000663 12 6 0.000000175 0.000000071 0.000000253 13 6 0.000000038 0.000000285 0.000000087 14 6 0.000000032 0.000000148 -0.000000122 15 6 -0.000000012 0.000000469 -0.000000293 16 6 -0.000000067 0.000000009 -0.000000164 17 6 -0.000000138 -0.000000315 -0.000000403 18 6 -0.000000129 -0.000000415 -0.000000177 19 6 -0.000000293 -0.000001171 -0.000000523 20 6 -0.000000203 -0.000000530 -0.000000466 21 6 -0.000000270 -0.000000810 -0.000000420 22 6 -0.000000366 -0.000000960 -0.000000454 23 6 -0.000000316 -0.000000948 -0.000000497 24 6 -0.000000253 -0.000000695 -0.000000542 25 6 -0.000000248 -0.000000462 -0.000000425 26 6 0.000000167 0.000000469 0.000000171 27 6 0.000000167 0.000000572 0.000000182 28 6 0.000000154 0.000000844 0.000000247 29 6 0.000000334 0.000000935 0.000000338 30 6 0.000000239 0.000000874 0.000000427 31 6 0.000000120 0.000000667 0.000000274 32 1 0.000000124 -0.000000258 0.000000727 33 1 0.000000243 0.000000352 0.000000751 34 1 -0.000000071 -0.000000030 0.000000059 35 1 0.000000096 0.000000375 -0.000000003 36 1 -0.000000214 -0.000000487 -0.000000373 37 1 -0.000000253 -0.000000864 -0.000000345 38 1 -0.000000361 -0.000001175 -0.000000477 39 1 -0.000000249 -0.000000667 -0.000000532 40 1 -0.000000142 -0.000000352 -0.000000391 41 1 0.000000102 0.000000473 0.000000095 42 1 0.000000327 0.000001139 0.000000408 43 1 0.000000311 0.000000983 0.000000439 44 1 0.000000119 0.000000168 0.000000435 45 1 0.000000042 -0.000000090 0.000000245 46 1 -0.000000007 0.000000362 -0.000000387 47 1 -0.000000012 0.000000419 -0.000000462 48 1 0.000000061 0.000000609 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000444 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 0.000000028 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= -4.23D-11 DEPred=-1.07D-11 R= 3.95D+00 Trust test= 3.95D+00 RLast= 7.58D-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 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00221 0.00246 0.00308 0.00388 0.00473 Eigenvalues --- 0.00817 0.00950 0.01342 0.01481 0.01632 Eigenvalues --- 0.01795 0.01905 0.02035 0.02068 0.02072 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02264 0.02288 0.02300 0.02408 Eigenvalues --- 0.02475 0.02492 0.03102 0.04531 0.04732 Eigenvalues --- 0.04851 0.05169 0.05496 0.05561 0.05582 Eigenvalues --- 0.05714 0.06075 0.06295 0.06614 0.07163 Eigenvalues --- 0.07454 0.08434 0.08779 0.09826 0.12599 Eigenvalues --- 0.15139 0.15418 0.15780 0.15943 0.15972 Eigenvalues --- 0.15992 0.16002 0.16004 0.16012 0.16020 Eigenvalues --- 0.16044 0.16137 0.16222 0.17064 0.18731 Eigenvalues --- 0.19289 0.19506 0.20921 0.21594 0.22047 Eigenvalues --- 0.22313 0.22586 0.23045 0.23406 0.23702 Eigenvalues --- 0.24064 0.24483 0.24651 0.24848 0.25025 Eigenvalues --- 0.25069 0.25210 0.25808 0.26153 0.26991 Eigenvalues --- 0.27389 0.28818 0.29388 0.30087 0.31281 Eigenvalues --- 0.32686 0.33683 0.34409 0.34446 0.34531 Eigenvalues --- 0.34670 0.34710 0.34835 0.34945 0.35351 Eigenvalues --- 0.35415 0.35450 0.35464 0.35497 0.35532 Eigenvalues --- 0.35729 0.35983 0.36113 0.36672 0.36861 Eigenvalues --- 0.39309 0.40724 0.41100 0.42013 0.42355 Eigenvalues --- 0.43201 0.44031 0.45312 0.45542 0.46530 Eigenvalues --- 0.46774 0.46894 0.47075 0.47504 0.47810 Eigenvalues --- 0.47984 0.48478 0.49379 0.51112 0.52598 Eigenvalues --- 0.52904 0.54126 0.54271 0.56257 0.59329 Eigenvalues --- 0.64249 0.67410 1.26265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.75823470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20721095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 -0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 0.00000 0.00000 -0.00000 -0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00000 -0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11217 0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03941 0.00000 0.00000 0.00001 0.00001 0.03942 D14 -1.56874 -0.00000 0.00000 -0.00001 -0.00001 -1.56875 D15 2.56798 -0.00000 0.00000 -0.00001 -0.00001 2.56797 D16 0.52850 -0.00000 0.00000 -0.00001 -0.00001 0.52849 D17 1.53702 -0.00000 0.00000 -0.00002 -0.00002 1.53701 D18 -0.60944 -0.00000 0.00000 -0.00002 -0.00002 -0.60946 D19 -2.64892 -0.00000 0.00000 -0.00002 -0.00002 -2.64894 D20 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 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0.00000 0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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=-8.160290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977252 6.694373 2 9 0 -2.005374 10.811609 2.790466 3 9 0 2.380427 9.362861 -0.051221 4 8 0 1.084753 8.431530 4.468648 5 7 0 1.112910 11.206998 5.095353 6 7 0 2.111525 10.935100 5.962650 7 7 0 2.702797 12.624623 4.577915 8 7 0 -0.487057 7.380679 6.491407 9 7 0 3.763376 4.203125 11.978396 10 6 0 3.037982 11.809900 5.611604 11 6 0 1.483564 12.211752 4.279362 12 6 0 -0.111176 10.438713 5.109424 13 6 0 -0.054420 9.196621 4.176824 14 6 0 -1.350910 8.340590 4.375886 15 6 0 -1.363111 7.114367 3.453561 16 6 0 -1.472199 7.893356 5.806945 17 6 0 -2.182725 7.278567 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980400 4.686040 11.266889 20 6 0 0.125103 6.437946 8.682745 21 6 0 -0.109191 6.369106 10.064293 22 6 0 0.820806 5.793640 10.914435 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266426 5.349700 9.015736 25 6 0 1.326848 5.924542 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182086 9.293444 1.967005 28 6 0 1.293241 9.720934 0.652485 29 6 0 0.324968 10.502238 0.040649 30 6 0 -0.793885 10.863897 0.784490 31 6 0 -0.902679 10.436144 2.097903 32 1 0 3.987972 11.865130 6.126148 33 1 0 0.841886 12.607223 3.504381 34 1 0 0.914041 7.995904 5.326338 35 1 0 -2.211646 8.972416 4.139678 36 1 0 -2.732900 7.070635 8.958192 37 1 0 -1.018918 6.784536 10.485367 38 1 0 0.632218 5.747659 11.981603 39 1 0 3.191823 4.952220 8.612751 40 1 0 1.515718 5.973346 7.107560 41 1 0 1.958473 8.684675 2.413067 42 1 0 0.446202 10.817712 -0.989488 43 1 0 -1.583708 11.472972 0.358733 44 1 0 -0.939514 11.090526 4.826717 45 1 0 -0.259670 10.114533 6.140911 46 1 0 -0.479554 6.497710 3.633356 47 1 0 -2.255039 6.509370 3.635959 48 1 0 -1.366249 7.421432 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441766 3.897760 5.612011 2.845483 0.000000 6 N 5.920270 5.198737 6.221808 3.090981 1.350321 7 N 7.628559 5.352465 5.672029 4.495780 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350310 12.703094 13.162337 9.025007 10.171307 10 C 7.203508 5.864372 6.203867 4.066305 2.082285 11 C 6.599084 4.043501 5.260655 3.805910 1.346386 12 C 4.088020 3.017383 5.830763 2.422730 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847640 15 C 3.716403 3.810748 5.599402 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262555 17 C 1.715142 6.339954 9.530210 4.984416 5.918961 18 C 2.543650 6.355800 8.782929 4.081286 5.337499 19 C 8.190297 11.585780 12.261005 7.989885 9.170511 20 C 3.983503 7.641127 9.482816 4.759614 6.048885 21 C 4.700519 8.731546 10.839022 6.081968 7.041952 22 C 6.074956 9.958222 11.636898 6.969671 7.953081 23 C 6.765800 10.227047 11.220424 6.775629 8.001835 24 C 6.297190 9.318515 9.916056 5.618722 7.141985 25 C 4.981782 7.998138 8.977043 4.480365 6.117887 26 C 5.265521 2.375785 3.626384 2.357951 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594247 4.079387 1.343648 4.033501 4.688281 29 C 7.840135 3.617692 2.351920 4.946946 5.164065 30 C 6.926088 2.344010 3.609401 4.797782 4.726217 31 C 5.605756 1.355196 4.068102 3.686298 3.693443 32 H 7.985885 6.939516 6.856052 4.792243 3.124365 33 H 6.789750 3.441045 5.053246 4.292459 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225528 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250174 10.609898 6.048348 6.842608 37 H 4.424841 8.740819 11.367629 6.583231 7.290755 38 H 6.772131 10.820235 12.685219 7.990773 8.800903 39 H 7.122530 9.759216 9.755846 5.806800 7.471025 40 H 4.925249 7.378630 7.967728 3.632115 5.621597 41 H 6.562392 4.514240 2.590502 2.247861 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133624 43 H 7.366599 2.555099 4.509434 5.767361 5.456927 44 H 4.157030 2.315205 6.148261 3.360971 2.073204 45 H 3.491420 3.841729 6.773302 2.726983 2.042216 46 H 4.211113 4.652775 5.474002 2.623820 5.181773 47 H 3.465805 4.391635 6.574592 3.942370 5.961596 48 H 4.611162 3.471376 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429275 0.000000 9 N 9.178088 11.261153 7.633483 0.000000 10 C 1.321678 1.358174 5.728696 9.946118 0.000000 11 C 2.204004 1.321411 5.667076 11.340669 2.086282 12 C 2.432036 3.602659 3.376794 10.053730 3.471245 13 C 3.301939 4.417501 2.973570 10.018737 4.295436 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939647 3.172838 10.364796 6.787842 16 C 4.703141 6.428531 1.304543 8.894709 5.976556 17 C 6.014581 8.032199 2.306601 7.760989 7.330969 18 C 5.229329 7.360726 1.378566 6.863256 6.534606 19 C 8.242612 10.384630 6.487647 1.162970 9.095875 20 C 5.618647 7.859333 2.462813 5.393771 6.839201 21 C 6.527125 8.782888 3.732502 4.832395 7.702816 22 C 7.254016 9.505562 4.877743 3.510052 8.320534 23 C 7.185691 9.394223 5.090325 2.592351 8.158661 24 C 6.367262 8.532830 4.251914 3.511815 7.342861 25 C 5.532788 7.727650 2.870871 4.834555 6.643162 26 C 4.040227 4.387076 4.430798 11.355584 4.673326 27 C 4.418605 4.497351 5.187960 11.523990 4.802084 28 C 5.508325 5.082053 6.537528 12.838382 5.656922 29 C 6.200746 5.544851 7.212198 13.928792 6.332927 30 C 5.937999 5.451332 6.692971 13.799929 6.235316 31 C 4.926526 4.892787 5.367634 12.579616 5.455467 32 H 2.100652 2.150704 6.345833 9.643940 1.081798 33 H 3.232811 2.148434 6.164834 12.287102 3.146260 34 H 3.236933 5.018449 1.923269 8.170296 4.374823 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883009 8.920786 3.350368 7.716595 8.183115 37 H 6.890706 9.102514 4.073079 5.635881 8.091124 38 H 8.082431 10.314772 5.836247 3.491381 9.116762 39 H 6.632113 8.682443 4.892000 3.495051 7.487211 40 H 5.126871 7.214413 2.524151 5.648954 6.214543 41 H 4.205636 4.556729 4.930910 10.716225 4.600327 42 H 7.149777 6.273208 8.285407 14.930587 7.160740 43 H 6.734088 6.123881 7.453805 14.712530 7.004727 44 H 3.259346 3.960024 4.091317 10.986354 4.117526 45 H 2.515487 4.185657 2.765594 9.230703 3.745524 46 H 5.641785 6.968402 2.991345 9.638841 6.671274 47 H 6.638333 7.928667 3.469658 10.542122 7.746927 48 H 6.090852 6.953589 4.180228 11.327960 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386284 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969472 2.523073 1.504214 2.481358 17 C 7.211723 4.789067 4.819100 3.915589 4.673557 18 C 6.672459 4.387706 4.272789 3.671321 4.347498 19 C 10.377976 8.975827 8.934455 8.921990 9.263420 20 C 7.387289 5.369413 5.286383 4.934340 5.478749 21 C 8.374891 6.411898 6.531472 6.147080 6.769749 22 C 9.255031 7.492894 7.598796 7.345470 7.885331 23 C 9.259110 7.685868 7.634347 7.544826 7.934189 24 C 8.374596 6.841807 6.603044 6.599905 6.872072 25 C 7.397448 5.642486 5.347176 5.237728 5.561893 26 C 3.316197 2.517892 1.524981 2.537841 2.998738 27 C 3.735559 3.585940 2.534092 3.623080 3.665550 28 C 4.403934 4.727779 3.809470 4.770807 4.657943 29 C 4.715026 5.087900 4.353908 5.125970 5.096592 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632455 7.638492 33 H 1.081084 2.861280 3.589951 4.875657 5.919126 34 H 4.381083 2.658090 1.923804 2.480357 3.077308 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878397 4.951789 5.672671 37 H 8.615775 6.563366 6.822472 6.313262 7.047946 38 H 10.091273 8.353770 8.560455 8.276655 8.864351 39 H 8.625381 7.299638 6.944816 7.075909 7.213843 40 H 6.849631 5.155467 4.630772 4.613398 4.789707 41 H 4.018565 3.824975 2.724823 3.863038 3.818561 42 H 5.547996 6.136044 5.437770 6.176810 6.060451 43 H 5.032423 5.080069 4.700885 5.099366 5.350146 44 H 2.725445 1.091295 2.189207 2.816850 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076301 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880669 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556105 10.533278 7.373755 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579228 8.992131 8.556429 12.919285 9.552185 30 C 5.874460 8.221718 7.968681 12.739382 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771878 32 H 6.759464 7.926035 7.041832 8.887168 7.135284 33 H 5.733876 7.630299 7.224156 11.294906 8.086360 34 H 2.436318 4.187176 3.172122 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829345 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034054 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782623 8.670869 13.633833 9.877282 44 H 3.386222 5.145628 5.014326 9.892369 6.135867 45 H 2.552526 3.923286 3.538363 8.138934 4.486231 46 H 2.767249 4.799250 4.189988 8.574629 5.085815 47 H 2.690992 4.482875 4.394824 9.432150 5.580343 48 H 3.436270 5.707382 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040298 9.082601 9.038867 7.930656 6.719312 27 C 8.705471 9.614347 9.370981 8.149449 7.063850 28 C 10.088791 10.997930 10.730239 9.486767 8.425426 29 C 10.851023 11.859847 11.718469 10.529486 9.386768 30 C 10.333765 11.442488 11.463918 10.369440 9.137859 31 C 8.979632 10.112097 10.194820 9.152680 7.889551 32 H 7.905821 8.355934 8.091670 7.332412 6.823937 33 H 9.102257 10.066492 10.126401 9.223664 8.166964 34 H 5.112894 6.007120 5.854244 4.737403 3.545484 35 H 6.804308 8.074511 8.404142 7.546731 6.171443 36 H 2.932482 4.252815 5.275412 5.287550 4.290682 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257018 9.051278 8.676759 7.403521 6.419214 42 H 11.928312 12.926137 12.755881 11.546293 10.425413 43 H 11.064427 12.225357 12.329759 11.281032 10.016773 44 H 7.100242 8.259300 8.573399 7.796346 6.559610 45 H 5.426213 6.528712 6.830073 6.111417 4.920037 46 H 6.442876 7.429722 7.308384 6.150475 4.920324 47 H 6.778481 7.934060 8.088426 7.122533 5.810877 48 H 7.832887 8.935624 8.935811 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645132 5.637822 6.466849 7.232453 7.238919 33 H 3.156615 3.668841 4.082609 4.086026 3.621152 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603055 10.032399 9.217268 37 H 8.342483 9.148854 10.519224 11.167787 10.526103 38 H 10.060722 10.638004 12.023842 12.856391 12.392942 39 H 8.154354 8.188480 9.471593 10.606718 10.588459 40 H 5.900460 6.128595 7.467390 8.477616 8.320636 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654300 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495170 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005963 4.958730 0.000000 35 H 2.832797 7.123842 4.789518 3.483054 0.000000 36 H 7.857476 8.727988 8.554353 5.229404 5.206396 37 H 9.148623 8.359675 9.279032 5.640861 6.817418 38 H 11.046508 9.108836 10.906918 7.030403 8.943289 39 H 9.448895 7.389545 9.498248 5.025217 8.085038 40 H 7.131752 6.464389 7.579266 2.761432 5.629920 41 H 3.369445 5.293499 4.221861 3.170551 4.522595 42 H 3.390731 8.017076 4.853224 6.933336 6.064455 43 H 2.136241 8.028728 4.130996 6.557885 4.576312 44 H 2.806421 5.154478 2.687438 3.641699 2.564514 45 H 4.106435 4.594265 3.791862 2.555331 3.019864 46 H 4.248284 7.414985 6.252119 2.655726 3.062789 47 H 4.428776 8.594208 6.840473 3.887189 2.514401 48 H 3.065555 7.890624 5.742576 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313407 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301536 4.959275 4.305051 0.000000 40 H 4.762315 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811209 10.096627 7.340875 5.439265 42 H 11.095207 12.250934 13.928002 11.582116 9.495996 43 H 9.728921 11.173591 13.144605 11.552260 9.241158 44 H 6.036956 7.111130 9.066915 8.311485 6.116857 45 H 4.829001 5.526268 7.347022 6.683732 4.608237 46 H 5.810309 6.879189 8.455285 6.376670 4.040565 47 H 5.373037 6.965493 8.863759 7.540655 5.153440 48 H 6.703479 8.112981 9.925166 8.087684 5.702442 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567436 7.199674 6.085394 1.772528 0.000000 46 H 3.495125 6.394539 6.057685 4.767561 4.406540 47 H 4.897050 6.874102 5.985670 4.912790 4.822187 48 H 3.556631 5.132394 4.544118 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586195526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000017 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1158. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000027 -0.000000083 -0.000000173 2 9 0.000000158 0.000000575 0.000000322 3 9 0.000000201 0.000000904 0.000000238 4 8 0.000000059 0.000000148 -0.000000118 5 7 -0.000000019 0.000000036 0.000000314 6 7 0.000000220 -0.000000202 0.000000775 7 7 -0.000000042 -0.000000016 0.000000918 8 7 -0.000000025 -0.000000147 -0.000000256 9 7 -0.000000451 -0.000001262 -0.000000670 10 6 0.000000213 -0.000000110 0.000000441 11 6 0.000000434 0.000000343 0.000000693 12 6 0.000000068 -0.000000000 0.000000301 13 6 0.000000120 0.000000259 0.000000148 14 6 0.000000052 0.000000202 -0.000000088 15 6 0.000000004 0.000000425 -0.000000290 16 6 -0.000000142 0.000000019 -0.000000235 17 6 -0.000000162 -0.000000348 -0.000000367 18 6 -0.000000201 -0.000000372 -0.000000156 19 6 -0.000000229 -0.000001244 -0.000000464 20 6 -0.000000192 -0.000000552 -0.000000379 21 6 -0.000000268 -0.000000763 -0.000000452 22 6 -0.000000350 -0.000000951 -0.000000459 23 6 -0.000000379 -0.000000895 -0.000000542 24 6 -0.000000293 -0.000000691 -0.000000598 25 6 -0.000000213 -0.000000547 -0.000000401 26 6 0.000000172 0.000000508 0.000000215 27 6 0.000000210 0.000000559 0.000000131 28 6 0.000000215 0.000000814 0.000000208 29 6 0.000000290 0.000000962 0.000000375 30 6 0.000000294 0.000000861 0.000000358 31 6 0.000000150 0.000000688 0.000000217 32 1 0.000000078 -0.000000289 0.000000722 33 1 0.000000236 0.000000295 0.000000768 34 1 -0.000000032 -0.000000041 0.000000024 35 1 0.000000063 0.000000357 -0.000000014 36 1 -0.000000164 -0.000000506 -0.000000368 37 1 -0.000000243 -0.000000808 -0.000000349 38 1 -0.000000335 -0.000001155 -0.000000450 39 1 -0.000000248 -0.000000704 -0.000000520 40 1 -0.000000168 -0.000000355 -0.000000425 41 1 0.000000116 0.000000469 0.000000105 42 1 0.000000330 0.000001125 0.000000425 43 1 0.000000305 0.000000974 0.000000460 44 1 0.000000125 0.000000178 0.000000384 45 1 0.000000023 -0.000000079 0.000000326 46 1 -0.000000006 0.000000363 -0.000000385 47 1 -0.000000014 0.000000433 -0.000000448 48 1 0.000000068 0.000000621 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000447 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 0.000000041 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= 2.86D-11 DEPred=-8.16D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 6.82D-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 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 Eigenvalues --- 0.00230 0.00260 0.00299 0.00399 0.00420 Eigenvalues --- 0.00817 0.00955 0.01344 0.01475 0.01630 Eigenvalues --- 0.01795 0.01906 0.02036 0.02068 0.02072 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02265 0.02285 0.02300 0.02406 Eigenvalues --- 0.02475 0.02492 0.03110 0.04527 0.04723 Eigenvalues --- 0.04822 0.05168 0.05495 0.05561 0.05586 Eigenvalues --- 0.05733 0.06107 0.06297 0.06627 0.07274 Eigenvalues --- 0.07433 0.08436 0.08756 0.09841 0.12575 Eigenvalues --- 0.15127 0.15406 0.15784 0.15940 0.15961 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16021 Eigenvalues --- 0.16044 0.16142 0.16215 0.17056 0.18776 Eigenvalues --- 0.19276 0.19391 0.20854 0.21585 0.22046 Eigenvalues --- 0.22369 0.22630 0.23044 0.23401 0.23699 Eigenvalues --- 0.24063 0.24477 0.24647 0.24848 0.25028 Eigenvalues --- 0.25070 0.25212 0.25801 0.26131 0.26974 Eigenvalues --- 0.27391 0.28835 0.29390 0.30093 0.31286 Eigenvalues --- 0.32677 0.33668 0.34406 0.34444 0.34530 Eigenvalues --- 0.34664 0.34718 0.34833 0.34937 0.35351 Eigenvalues --- 0.35415 0.35450 0.35464 0.35498 0.35533 Eigenvalues --- 0.35732 0.35983 0.36113 0.36673 0.36851 Eigenvalues --- 0.39401 0.40714 0.41151 0.42059 0.42347 Eigenvalues --- 0.43196 0.44070 0.45257 0.45500 0.46548 Eigenvalues --- 0.46774 0.46909 0.47044 0.47505 0.47804 Eigenvalues --- 0.47992 0.48522 0.49334 0.51174 0.52429 Eigenvalues --- 0.53039 0.54146 0.54297 0.56312 0.59340 Eigenvalues --- 0.64173 0.67408 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.69626751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30398777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 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 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.075045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.977257 6.694373 2 9 0 -2.005374 10.811603 2.790465 3 9 0 2.380437 9.362871 -0.051216 4 8 0 1.084757 8.431531 4.468649 5 7 0 1.112902 11.207004 5.095352 6 7 0 2.111527 10.935106 5.962639 7 7 0 2.702772 12.624651 4.577918 8 7 0 -0.487055 7.380672 6.491405 9 7 0 3.763367 4.203107 11.978395 10 6 0 3.037973 11.809919 5.611595 11 6 0 1.483540 12.211771 4.279370 12 6 0 -0.111179 10.438710 5.109426 13 6 0 -0.054417 9.196620 4.176825 14 6 0 -1.350905 8.340584 4.375884 15 6 0 -1.363099 7.114360 3.453561 16 6 0 -1.472197 7.893352 5.806943 17 6 0 -2.182721 7.278573 8.051758 18 6 0 -0.862544 7.032626 7.771372 19 6 0 2.980392 4.686025 11.266888 20 6 0 0.125103 6.437943 8.682745 21 6 0 -0.109174 6.369141 10.064297 22 6 0 0.820821 5.793670 10.914440 23 6 0 2.016782 5.278586 10.393128 24 6 0 2.266405 5.349654 9.015730 25 6 0 1.326830 5.924500 8.174053 26 6 0 0.065213 9.648515 2.725258 27 6 0 1.182093 9.293449 1.967008 28 6 0 1.293249 9.720940 0.652489 29 6 0 0.324974 10.502241 0.040652 30 6 0 -0.793882 10.863895 0.784490 31 6 0 -0.902676 10.436142 2.097903 32 1 0 3.987966 11.865153 6.126132 33 1 0 0.841852 12.607244 3.504398 34 1 0 0.914046 7.995901 5.326338 35 1 0 -2.211643 8.972407 4.139672 36 1 0 -2.732895 7.070644 8.958195 37 1 0 -1.018885 6.784604 10.485373 38 1 0 0.632247 5.747718 11.981611 39 1 0 3.191787 4.952143 8.612741 40 1 0 1.515686 5.973277 7.107551 41 1 0 1.958480 8.684682 2.413071 42 1 0 0.446208 10.817715 -0.989486 43 1 0 -1.583706 11.472969 0.358733 44 1 0 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6.339950 9.530210 4.984416 5.918956 18 C 2.543650 6.355798 8.782930 4.081286 5.337500 19 C 8.190296 11.585781 12.261008 7.989887 9.170526 20 C 3.983503 7.641126 9.482817 4.759615 6.048891 21 C 4.700520 8.731534 10.839012 6.081957 7.041932 22 C 6.074957 9.958213 11.636890 6.969662 7.953067 23 C 6.765799 10.227048 11.220426 6.775631 8.001848 24 C 6.297188 9.318525 9.916069 5.618737 7.142022 25 C 4.981780 7.998149 8.977056 4.480382 6.117926 26 C 5.265518 2.375786 3.626384 2.357951 3.023886 27 C 6.424480 3.625302 2.348207 2.647751 3.667835 28 C 7.594246 4.079387 1.343648 4.033501 4.688277 29 C 7.840133 3.617692 2.351920 4.946946 5.164060 30 C 6.926084 2.344010 3.609401 4.797782 4.726212 31 C 5.605752 1.355196 4.068102 3.686298 3.693438 32 H 7.985885 6.939508 6.856033 4.792246 3.124365 33 H 6.789732 3.441035 5.053275 4.292477 2.136650 34 H 4.112712 4.783497 5.739077 0.977009 3.225535 35 H 2.843149 2.290316 6.229222 3.356639 4.118173 36 H 2.449580 7.250169 10.609899 6.048347 6.842601 37 H 4.424843 8.740795 11.367610 6.583209 7.290711 38 H 6.772133 10.820220 12.685205 7.990758 8.800875 39 H 7.122527 9.759235 9.755869 5.806825 7.471083 40 H 4.925245 7.378651 7.967753 3.632150 5.621661 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133618 43 H 7.366595 2.555098 4.509434 5.767361 5.456921 44 H 4.157013 2.315206 6.148264 3.360971 2.073203 45 H 3.491411 3.841732 6.773301 2.726982 2.042217 46 H 4.211118 4.652779 5.474007 2.623818 5.181775 47 H 3.465815 4.391636 6.574593 3.942369 5.961596 48 H 4.611169 3.471381 4.882538 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434661 6.429287 0.000000 9 N 9.178111 11.261187 7.633483 0.000000 10 C 1.321678 1.358174 5.728710 9.946152 0.000000 11 C 2.204004 1.321411 5.667085 11.340692 2.086282 12 C 2.432036 3.602659 3.376795 10.053735 3.471245 13 C 3.301935 4.417506 2.973570 10.018739 4.295436 14 C 4.608446 5.901384 2.478528 10.053490 5.729356 15 C 5.741654 6.939653 3.172834 10.364788 6.787843 16 C 4.703146 6.428534 1.304543 8.894709 5.976562 17 C 6.014584 8.032195 2.306602 7.760988 7.330971 18 C 5.229337 7.360732 1.378566 6.863255 6.534616 19 C 8.242634 10.384661 6.487646 1.162970 9.095907 20 C 5.618659 7.859347 2.462813 5.393770 6.839218 21 C 6.527109 8.782870 3.732499 4.832395 7.702802 22 C 7.254007 9.505553 4.877740 3.510052 8.320528 23 C 7.185710 9.394249 5.090325 2.592351 8.158689 24 C 6.367310 8.532888 4.251916 3.511815 7.342921 25 C 5.532836 7.727705 2.870874 4.834555 6.643219 26 C 4.040217 4.387077 4.430799 11.355587 4.673319 27 C 4.418591 4.497357 5.187961 11.523993 4.802075 28 C 5.508309 5.082055 6.537529 12.838385 5.656910 29 C 6.200732 5.544847 7.212198 13.928795 6.332914 30 C 5.937987 5.451324 6.692971 13.799932 6.235304 31 C 4.926517 4.892780 5.367634 12.579618 5.455457 32 H 2.100652 2.150704 6.345849 9.643981 1.081798 33 H 3.232811 2.148434 6.164840 12.287123 3.146260 34 H 3.236937 5.018465 1.923271 8.170298 4.374834 35 H 5.085784 6.138601 3.322420 10.949545 6.146259 36 H 6.883012 8.920779 3.350368 7.716592 8.183116 37 H 6.890666 9.102467 4.073073 5.635882 8.091082 38 H 8.082407 10.314744 5.836243 3.491381 9.116738 39 H 6.632184 8.682529 4.892004 3.495051 7.487298 40 H 5.126948 7.214498 2.524157 5.648955 6.214630 41 H 4.205622 4.556740 4.930912 10.716228 4.600322 42 H 7.149762 6.273203 8.285407 14.930590 7.160725 43 H 6.734077 6.123870 7.453804 14.712532 7.004713 44 H 3.259348 3.960020 4.091314 10.986356 4.117526 45 H 2.515491 4.185656 2.765596 9.230705 3.745526 46 H 5.641782 6.968412 2.991339 9.638831 6.671277 47 H 6.638333 7.928671 3.469654 10.542114 7.746929 48 H 6.090846 6.953592 4.180224 11.327951 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969470 2.523072 1.504214 2.481359 17 C 7.211714 4.789058 4.819096 3.915589 4.673561 18 C 6.672461 4.387701 4.272787 3.671320 4.347497 19 C 10.377997 8.975831 8.934457 8.921989 9.263413 20 C 7.387296 5.369411 5.286382 4.934339 5.478746 21 C 8.374870 6.411876 6.531460 6.147075 6.769750 22 C 9.255018 7.492877 7.598787 7.345467 7.885331 23 C 9.259127 7.685871 7.634348 7.544824 7.934183 24 C 8.374642 6.841828 6.603057 6.599907 6.872060 25 C 7.397492 5.642509 5.347190 5.237730 5.561882 26 C 3.316202 2.517892 1.524981 2.537842 2.998740 27 C 3.735571 3.585940 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715029 5.087901 4.353908 5.125970 5.096594 30 C 4.383788 4.399083 3.851565 4.424419 4.637560 31 C 3.688588 3.113799 2.564737 3.127534 3.617185 32 H 3.130946 4.457737 5.221276 6.632458 7.638492 33 H 1.081084 2.861279 3.589960 4.875659 5.919135 34 H 4.381098 2.658092 1.923805 2.480357 3.077304 35 H 4.916032 2.739055 2.169165 1.093557 2.154789 36 H 8.130247 5.747199 5.878394 4.951790 5.672676 37 H 8.615727 6.563325 6.822448 6.313254 7.047951 38 H 10.091244 8.353743 8.560439 8.276650 8.864353 39 H 8.625452 7.299673 6.944838 7.075913 7.213828 40 H 6.849704 5.155510 4.630800 4.613403 4.789688 41 H 4.018581 3.824975 2.724823 3.863039 3.818562 42 H 5.547998 6.136045 5.437770 6.176810 6.060453 43 H 5.032417 5.080070 4.700885 5.099365 5.350149 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076312 4.224451 2.785718 2.169521 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029353 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763698 2.486655 3.719371 1.402333 26 C 3.865361 6.248315 5.759069 10.299710 6.767792 27 C 4.873461 7.239191 6.556104 10.533281 7.373755 28 C 6.128309 8.532099 7.909044 11.868543 8.753722 29 C 6.579228 8.992130 8.556428 12.919288 9.552185 30 C 5.874459 8.221715 7.968680 12.739384 9.100331 31 C 4.532893 6.859821 6.616176 11.498363 7.771877 32 H 6.759472 7.926041 7.041845 8.887207 7.135305 33 H 5.733874 7.630286 7.224154 11.294924 8.086364 34 H 2.436319 4.187176 3.172123 7.107405 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940125 37 H 4.829340 2.742445 2.729791 4.583559 2.162949 38 H 6.867237 5.070632 4.648817 2.674286 3.408243 39 H 6.186756 5.883223 4.633996 2.675818 3.408380 40 H 3.782289 4.034048 2.686793 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768502 6.907816 42 H 7.643535 10.058871 9.632879 13.936944 10.622503 43 H 6.519899 8.782620 8.670867 13.633835 9.877281 44 H 3.386215 5.145613 5.014318 9.892371 6.135862 45 H 2.552526 3.923277 3.538358 8.138935 4.486228 46 H 2.767248 4.799253 4.189986 8.574619 5.085810 47 H 2.690993 4.482882 4.394825 9.432142 5.580341 48 H 3.436270 5.707386 5.404079 10.242592 6.527087 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040286 9.082592 9.038868 7.930668 6.719325 27 C 8.705460 9.614338 9.370983 8.149462 7.063864 28 C 10.088780 10.997922 10.730241 9.486780 8.425439 29 C 10.851012 11.859838 11.718470 10.529498 9.386780 30 C 10.333753 11.442479 11.463919 10.369451 9.137871 31 C 8.979620 10.112087 10.194821 9.152692 7.889563 32 H 7.905811 8.355932 8.091704 7.332481 6.824000 33 H 9.102234 10.066476 10.126415 9.223705 8.167003 34 H 5.112884 6.007112 5.854245 4.737416 3.545500 35 H 6.804304 8.074508 8.404142 7.546734 6.171447 36 H 2.932487 4.252817 5.275408 5.287543 4.290675 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257008 9.051270 8.676762 7.403535 6.419229 42 H 11.928302 12.926129 12.755883 11.546305 10.425425 43 H 11.064415 12.225348 12.329759 11.281043 10.016783 44 H 7.100217 8.259281 8.573398 7.796363 6.559628 45 H 5.426189 6.528693 6.830073 6.111436 4.920059 46 H 6.442877 7.429720 7.308375 6.150460 4.920309 47 H 6.778490 7.934065 8.088420 7.122517 5.810860 48 H 7.832887 8.935622 8.935804 7.822505 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391376 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645123 5.637810 6.466832 7.232435 7.238903 33 H 3.156628 3.668864 4.082633 4.086042 3.621158 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302351 8.315328 9.603055 10.032397 9.217265 37 H 8.342461 9.148833 10.519204 11.167766 10.526081 38 H 10.060707 10.637989 12.023828 12.856376 12.392927 39 H 8.154376 8.188503 9.471616 10.606740 10.588479 40 H 5.900486 6.128621 7.467415 8.477639 8.320657 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988566 4.928003 4.985125 4.051197 45 H 3.462574 4.491585 5.717453 6.140466 5.434906 46 H 3.324005 3.654304 4.734725 5.439770 5.222881 47 H 4.008388 4.727613 5.639643 5.960344 5.406271 48 H 2.666761 3.192206 3.928296 4.235706 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495158 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435995 5.005972 4.958745 0.000000 35 H 2.832796 7.123844 4.789514 3.483055 0.000000 36 H 7.857473 8.727994 8.554336 5.229404 5.206397 37 H 9.148601 8.359636 9.278981 5.640843 6.817410 38 H 11.046492 9.108814 10.906886 7.030391 8.943285 39 H 9.448915 7.389644 9.498312 5.025238 8.085044 40 H 7.131774 6.464483 7.579332 2.761466 5.629926 41 H 3.369445 5.293489 4.221888 3.170550 4.522595 42 H 3.390731 8.017056 4.853240 6.933335 6.064453 43 H 2.136240 8.028713 4.130995 6.557886 4.576310 44 H 2.806423 5.154479 2.687431 3.641700 2.564513 45 H 4.106437 4.594268 3.791858 2.555332 3.019870 46 H 4.248288 7.414987 6.252133 2.655721 3.062789 47 H 4.428777 8.594210 6.840478 3.887187 2.514400 48 H 3.065558 7.890619 5.742586 3.750280 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313423 0.000000 38 H 4.713318 2.457661 0.000000 39 H 6.301527 4.959276 4.305051 0.000000 40 H 4.762304 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811189 10.096613 7.340899 5.439294 42 H 11.095206 12.250913 13.927987 11.582138 9.496018 43 H 9.728918 11.173568 13.144590 11.552279 9.241178 44 H 6.036941 7.111086 9.066886 8.311516 6.116892 45 H 4.828992 5.526223 7.346993 6.683765 4.608279 46 H 5.810312 6.879193 8.455286 6.376649 4.040540 47 H 5.373046 6.965510 8.863770 7.540631 5.153410 48 H 6.703484 8.112984 9.925166 8.087670 5.702426 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473495 5.985225 4.530360 0.000000 45 H 4.567434 7.199675 6.085396 1.772528 0.000000 46 H 3.495128 6.394544 6.057690 4.767559 4.406539 47 H 4.897051 6.874103 5.985671 4.912787 4.822189 48 H 3.556629 5.132395 4.544121 4.416970 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583191674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3253 381. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000052 -0.000000096 -0.000000112 2 9 0.000000244 0.000000556 0.000000303 3 9 0.000000273 0.000000876 0.000000193 4 8 0.000000094 0.000000146 -0.000000109 5 7 0.000000148 0.000000065 0.000000647 6 7 -0.000000001 -0.000000071 0.000000478 7 7 0.000000337 0.000000172 0.000000780 8 7 -0.000000091 -0.000000093 -0.000000281 9 7 -0.000000423 -0.000001287 -0.000000641 10 6 0.000000080 -0.000000273 0.000000679 11 6 0.000000061 -0.000000019 0.000000675 12 6 0.000000231 0.000000094 0.000000241 13 6 0.000000042 0.000000312 0.000000087 14 6 0.000000042 0.000000135 -0.000000128 15 6 -0.000000021 0.000000472 -0.000000291 16 6 -0.000000044 -0.000000022 -0.000000143 17 6 -0.000000143 -0.000000313 -0.000000428 18 6 -0.000000116 -0.000000419 -0.000000184 19 6 -0.000000352 -0.000001138 -0.000000588 20 6 -0.000000191 -0.000000528 -0.000000462 21 6 -0.000000252 -0.000000822 -0.000000442 22 6 -0.000000304 -0.000000987 -0.000000472 23 6 -0.000000325 -0.000000941 -0.000000484 24 6 -0.000000263 -0.000000699 -0.000000486 25 6 -0.000000256 -0.000000458 -0.000000407 26 6 0.000000177 0.000000464 0.000000149 27 6 0.000000151 0.000000572 0.000000196 28 6 0.000000145 0.000000846 0.000000253 29 6 0.000000351 0.000000931 0.000000328 30 6 0.000000226 0.000000875 0.000000443 31 6 0.000000124 0.000000653 0.000000280 32 1 0.000000137 -0.000000254 0.000000730 33 1 0.000000235 0.000000368 0.000000738 34 1 -0.000000071 -0.000000036 0.000000074 35 1 0.000000104 0.000000387 -0.000000003 36 1 -0.000000220 -0.000000487 -0.000000367 37 1 -0.000000257 -0.000000865 -0.000000341 38 1 -0.000000358 -0.000001178 -0.000000488 39 1 -0.000000256 -0.000000660 -0.000000523 40 1 -0.000000139 -0.000000353 -0.000000385 41 1 0.000000094 0.000000479 0.000000094 42 1 0.000000328 0.000001141 0.000000403 43 1 0.000000307 0.000000987 0.000000435 44 1 0.000000121 0.000000162 0.000000439 45 1 0.000000042 -0.000000076 0.000000230 46 1 -0.000000007 0.000000365 -0.000000387 47 1 -0.000000012 0.000000412 -0.000000465 48 1 0.000000060 0.000000607 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000445 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 0.000000033 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= -8.19D-12 DEPred=-1.08D-11 R= 7.61D-01 Trust test= 7.61D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 Eigenvalues --- 0.00221 0.00243 0.00308 0.00387 0.00472 Eigenvalues --- 0.00817 0.00952 0.01346 0.01479 0.01631 Eigenvalues --- 0.01795 0.01905 0.02037 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02256 0.02264 0.02288 0.02300 0.02407 Eigenvalues --- 0.02476 0.02492 0.03105 0.04529 0.04734 Eigenvalues --- 0.04850 0.05167 0.05498 0.05560 0.05582 Eigenvalues --- 0.05718 0.06084 0.06291 0.06613 0.07154 Eigenvalues --- 0.07447 0.08461 0.08786 0.09829 0.12591 Eigenvalues --- 0.15120 0.15408 0.15776 0.15941 0.15970 Eigenvalues --- 0.15992 0.16002 0.16004 0.16012 0.16020 Eigenvalues --- 0.16047 0.16137 0.16226 0.17078 0.18748 Eigenvalues --- 0.19291 0.19504 0.20887 0.21581 0.22047 Eigenvalues --- 0.22315 0.22584 0.23045 0.23403 0.23699 Eigenvalues --- 0.24062 0.24483 0.24662 0.24848 0.25035 Eigenvalues --- 0.25070 0.25211 0.25810 0.26166 0.26987 Eigenvalues --- 0.27389 0.28809 0.29387 0.30080 0.31287 Eigenvalues --- 0.32682 0.33688 0.34441 0.34445 0.34532 Eigenvalues --- 0.34695 0.34731 0.34853 0.34963 0.35352 Eigenvalues --- 0.35415 0.35450 0.35465 0.35497 0.35533 Eigenvalues --- 0.35731 0.35983 0.36113 0.36750 0.36928 Eigenvalues --- 0.39388 0.40722 0.41150 0.42057 0.42350 Eigenvalues --- 0.43196 0.44044 0.45297 0.45520 0.46548 Eigenvalues --- 0.46766 0.46893 0.47070 0.47509 0.47819 Eigenvalues --- 0.47992 0.48522 0.49420 0.51183 0.52514 Eigenvalues --- 0.52931 0.54151 0.54235 0.56271 0.59372 Eigenvalues --- 0.64210 0.67593 1.26288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.32694024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21443912D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 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0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.975063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977252 6.694373 2 9 0 -2.005374 10.811609 2.790466 3 9 0 2.380427 9.362862 -0.051221 4 8 0 1.084753 8.431530 4.468648 5 7 0 1.112910 11.206998 5.095353 6 7 0 2.111526 10.935100 5.962649 7 7 0 2.702796 12.624624 4.577915 8 7 0 -0.487057 7.380678 6.491407 9 7 0 3.763376 4.203125 11.978396 10 6 0 3.037982 11.809901 5.611603 11 6 0 1.483562 12.211753 4.279363 12 6 0 -0.111176 10.438713 5.109424 13 6 0 -0.054419 9.196621 4.176824 14 6 0 -1.350910 8.340589 4.375886 15 6 0 -1.363110 7.114367 3.453561 16 6 0 -1.472199 7.893355 5.806945 17 6 0 -2.182725 7.278568 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980399 4.686040 11.266890 20 6 0 0.125103 6.437946 8.682745 21 6 0 -0.109191 6.369107 10.064293 22 6 0 0.820806 5.793641 10.914436 23 6 0 2.016786 5.278597 10.393129 24 6 0 2.266425 5.349699 9.015736 25 6 0 1.326848 5.924541 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182086 9.293444 1.967005 28 6 0 1.293242 9.720935 0.652485 29 6 0 0.324969 10.502238 0.040650 30 6 0 -0.793885 10.863897 0.784490 31 6 0 -0.902679 10.436144 2.097903 32 1 0 3.987972 11.865130 6.126146 33 1 0 0.841884 12.607224 3.504383 34 1 0 0.914042 7.995903 5.326338 35 1 0 -2.211646 8.972416 4.139677 36 1 0 -2.732900 7.070636 8.958192 37 1 0 -1.018918 6.784538 10.485367 38 1 0 0.632219 5.747661 11.981603 39 1 0 3.191822 4.952218 8.612751 40 1 0 1.515717 5.973344 7.107560 41 1 0 1.958473 8.684675 2.413067 42 1 0 0.446202 10.817713 -0.989488 43 1 0 -1.583707 11.472973 0.358733 44 1 0 -0.939514 11.090525 4.826718 45 1 0 -0.259670 10.114532 6.140911 46 1 0 -0.479554 6.497709 3.633356 47 1 0 -2.255039 6.509369 3.635959 48 1 0 -1.366249 7.421432 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441766 3.897760 5.612011 2.845483 0.000000 6 N 5.920270 5.198736 6.221806 3.090981 1.350321 7 N 7.628558 5.352464 5.672029 4.495781 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376024 9 N 9.350310 12.703094 13.162337 9.025007 10.171307 10 C 7.203508 5.864371 6.203866 4.066306 2.082285 11 C 6.599083 4.043500 5.260656 3.805911 1.346386 12 C 4.088019 3.017383 5.830763 2.422730 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716403 3.810748 5.599402 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935759 4.262556 17 C 1.715142 6.339954 9.530210 4.984416 5.918961 18 C 2.543650 6.355800 8.782930 4.081287 5.337499 19 C 8.190297 11.585780 12.261006 7.989885 9.170511 20 C 3.983503 7.641127 9.482816 4.759614 6.048885 21 C 4.700519 8.731546 10.839022 6.081968 7.041952 22 C 6.074956 9.958222 11.636898 6.969671 7.953080 23 C 6.765800 10.227047 11.220424 6.775630 8.001835 24 C 6.297190 9.318515 9.916057 5.618723 7.141985 25 C 4.981782 7.998138 8.977044 4.480366 6.117888 26 C 5.265521 2.375785 3.626384 2.357952 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594247 4.079387 1.343648 4.033501 4.688281 29 C 7.840135 3.617692 2.351920 4.946946 5.164065 30 C 6.926088 2.344010 3.609401 4.797782 4.726217 31 C 5.605756 1.355196 4.068102 3.686298 3.693443 32 H 7.985885 6.939515 6.856050 4.792243 3.124365 33 H 6.789749 3.441044 5.053248 4.292460 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225529 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250174 10.609898 6.048348 6.842607 37 H 4.424841 8.740818 11.367629 6.583230 7.290754 38 H 6.772131 10.820234 12.685219 7.990772 8.800902 39 H 7.122530 9.759216 9.755847 5.806801 7.471026 40 H 4.925249 7.378631 7.967729 3.632116 5.621598 41 H 6.562392 4.514240 2.590502 2.247861 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133623 43 H 7.366599 2.555099 4.509434 5.767361 5.456927 44 H 4.157028 2.315205 6.148262 3.360971 2.073204 45 H 3.491419 3.841729 6.773302 2.726983 2.042216 46 H 4.211113 4.652776 5.474002 2.623820 5.181773 47 H 3.465805 4.391635 6.574593 3.942370 5.961596 48 H 4.611163 3.471376 4.882540 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434651 6.429276 0.000000 9 N 9.178088 11.261154 7.633483 0.000000 10 C 1.321678 1.358174 5.728697 9.946119 0.000000 11 C 2.204004 1.321411 5.667077 11.340669 2.086282 12 C 2.432036 3.602659 3.376794 10.053730 3.471245 13 C 3.301939 4.417501 2.973570 10.018737 4.295436 14 C 4.608445 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939647 3.172838 10.364796 6.787842 16 C 4.703141 6.428531 1.304543 8.894709 5.976556 17 C 6.014581 8.032199 2.306601 7.760989 7.330969 18 C 5.229330 7.360726 1.378566 6.863256 6.534607 19 C 8.242612 10.384631 6.487647 1.162970 9.095877 20 C 5.618647 7.859334 2.462813 5.393771 6.839202 21 C 6.527124 8.782887 3.732502 4.832395 7.702816 22 C 7.254016 9.505562 4.877743 3.510052 8.320534 23 C 7.185691 9.394224 5.090325 2.592351 8.158662 24 C 6.367263 8.532831 4.251914 3.511815 7.342862 25 C 5.532789 7.727652 2.870871 4.834555 6.643164 26 C 4.040226 4.387076 4.430798 11.355585 4.673325 27 C 4.418604 4.497351 5.187960 11.523991 4.802083 28 C 5.508323 5.082052 6.537528 12.838382 5.656921 29 C 6.200745 5.544850 7.212198 13.928793 6.332926 30 C 5.937997 5.451331 6.692971 13.799929 6.235315 31 C 4.926525 4.892786 5.367634 12.579616 5.455466 32 H 2.100652 2.150704 6.345834 9.643941 1.081798 33 H 3.232811 2.148434 6.164834 12.287103 3.146260 34 H 3.236933 5.018450 1.923269 8.170297 4.374823 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883010 8.920785 3.350368 7.716596 8.183115 37 H 6.890705 9.102513 4.073079 5.635881 8.091124 38 H 8.082430 10.314772 5.836247 3.491381 9.116762 39 H 6.632115 8.682445 4.892000 3.495051 7.487213 40 H 5.126873 7.214415 2.524151 5.648955 6.214545 41 H 4.205635 4.556729 4.930910 10.716225 4.600327 42 H 7.149776 6.273207 8.285407 14.930587 7.160738 43 H 6.734087 6.123880 7.453805 14.712530 7.004725 44 H 3.259347 3.960024 4.091316 10.986353 4.117526 45 H 2.515487 4.185657 2.765594 9.230702 3.745524 46 H 5.641785 6.968402 2.991346 9.638842 6.671274 47 H 6.638333 7.928667 3.469658 10.542122 7.746927 48 H 6.090851 6.953589 4.180228 11.327960 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386284 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896511 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969472 2.523073 1.504214 2.481359 17 C 7.211722 4.789066 4.819099 3.915589 4.673557 18 C 6.672459 4.387705 4.272789 3.671321 4.347498 19 C 10.377977 8.975827 8.934455 8.921990 9.263420 20 C 7.387289 5.369412 5.286383 4.934340 5.478749 21 C 8.374890 6.411897 6.531472 6.147079 6.769749 22 C 9.255031 7.492893 7.598796 7.345470 7.885332 23 C 9.259110 7.685868 7.634347 7.544826 7.934189 24 C 8.374598 6.841807 6.603044 6.599905 6.872072 25 C 7.397449 5.642486 5.347176 5.237728 5.561893 26 C 3.316197 2.517892 1.524981 2.537841 2.998738 27 C 3.735560 3.585940 2.534092 3.623080 3.665550 28 C 4.403934 4.727779 3.809470 4.770807 4.657943 29 C 4.715026 5.087900 4.353908 5.125970 5.096592 30 C 4.383790 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632455 7.638492 33 H 1.081084 2.861280 3.589951 4.875657 5.919127 34 H 4.381084 2.658090 1.923804 2.480357 3.077307 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130257 5.747208 5.878397 4.951789 5.672671 37 H 8.615773 6.563364 6.822471 6.313262 7.047946 38 H 10.091272 8.353769 8.560454 8.276655 8.864351 39 H 8.625383 7.299638 6.944817 7.075909 7.213843 40 H 6.849633 5.155468 4.630773 4.613399 4.789707 41 H 4.018566 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176810 6.060451 43 H 5.032422 5.080069 4.700885 5.099366 5.350147 44 H 2.725445 1.091295 2.189207 2.816850 4.227863 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076301 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880669 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556105 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868541 8.753722 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532894 6.859824 6.616178 11.498361 7.771877 32 H 6.759465 7.926036 7.041833 8.887170 7.135285 33 H 5.733876 7.630298 7.224156 11.294907 8.086359 34 H 2.436318 4.187176 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829345 2.742439 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034054 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768500 6.907815 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782623 8.670869 13.633833 9.877282 44 H 3.386221 5.145626 5.014325 9.892369 6.135866 45 H 2.552526 3.923285 3.538363 8.138933 4.486230 46 H 2.767249 4.799250 4.189989 8.574629 5.085816 47 H 2.690992 4.482875 4.394824 9.432150 5.580343 48 H 3.436270 5.707382 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040298 9.082601 9.038867 7.930656 6.719313 27 C 8.705471 9.614347 9.370982 8.149450 7.063851 28 C 10.088791 10.997930 10.730239 9.486768 8.425426 29 C 10.851023 11.859847 11.718469 10.529487 9.386768 30 C 10.333764 11.442488 11.463918 10.369440 9.137860 31 C 8.979632 10.112096 10.194820 9.152681 7.889552 32 H 7.905822 8.355935 8.091671 7.332414 6.823939 33 H 9.102256 10.066491 10.126401 9.223665 8.166965 34 H 5.112894 6.007119 5.854244 4.737404 3.545485 35 H 6.804308 8.074511 8.404142 7.546731 6.171444 36 H 2.932482 4.252815 5.275412 5.287550 4.290682 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257018 9.051278 8.676760 7.403522 6.419214 42 H 11.928312 12.926137 12.755882 11.546294 10.425414 43 H 11.064426 12.225357 12.329759 11.281033 10.016773 44 H 7.100240 8.259298 8.573398 7.796345 6.559610 45 H 5.426212 6.528711 6.830072 6.111416 4.920036 46 H 6.442877 7.429722 7.308385 6.150475 4.920324 47 H 6.778482 7.934060 8.088427 7.122533 5.810877 48 H 7.832887 8.935624 8.935812 7.822516 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645132 5.637821 6.466848 7.232451 7.238917 33 H 3.156615 3.668842 4.082611 4.086027 3.621152 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104270 36 H 7.302353 8.315329 9.603055 10.032399 9.217267 37 H 8.342482 9.148853 10.519224 11.167786 10.526102 38 H 10.060722 10.638003 12.023842 12.856391 12.392941 39 H 8.154355 8.188481 9.471594 10.606719 10.588460 40 H 5.900461 6.128596 7.467391 8.477617 8.320636 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051194 45 H 3.462574 4.491585 5.717454 6.140465 5.434904 46 H 3.324001 3.654300 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495169 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005963 4.958731 0.000000 35 H 2.832797 7.123842 4.789517 3.483054 0.000000 36 H 7.857476 8.727989 8.554351 5.229404 5.206396 37 H 9.148622 8.359675 9.279030 5.640861 6.817418 38 H 11.046507 9.108836 10.906917 7.030403 8.943289 39 H 9.448895 7.389547 9.498250 5.025217 8.085038 40 H 7.131752 6.464392 7.579268 2.761433 5.629920 41 H 3.369445 5.293498 4.221863 3.170551 4.522595 42 H 3.390731 8.017074 4.853225 6.933336 6.064455 43 H 2.136241 8.028727 4.130996 6.557885 4.576312 44 H 2.806422 5.154479 2.687438 3.641699 2.564514 45 H 4.106436 4.594265 3.791862 2.555331 3.019864 46 H 4.248284 7.414985 6.252119 2.655726 3.062789 47 H 4.428776 8.594208 6.840473 3.887189 2.514401 48 H 3.065555 7.890623 5.742577 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313407 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301536 4.959275 4.305051 0.000000 40 H 4.762314 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811208 10.096627 7.340876 5.439266 42 H 11.095207 12.250933 13.928002 11.582117 9.495997 43 H 9.728921 11.173590 13.144605 11.552261 9.241159 44 H 6.036954 7.111127 9.066914 8.311485 6.116857 45 H 4.829000 5.526266 7.347021 6.683732 4.608237 46 H 5.810310 6.879189 8.455285 6.376670 4.040565 47 H 5.373038 6.965494 8.863760 7.540655 5.153440 48 H 6.703479 8.112981 9.925166 8.087684 5.702442 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985223 4.530357 0.000000 45 H 4.567436 7.199674 6.085394 1.772528 0.000000 46 H 3.495125 6.394539 6.057685 4.767560 4.406540 47 H 4.897050 6.874102 5.985671 4.912790 4.822187 48 H 3.556632 5.132394 4.544118 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586178471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000016 -0.000006 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2849 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000074 -0.000000065 -0.000000216 2 9 0.000000163 0.000000573 0.000000315 3 9 0.000000210 0.000000902 0.000000225 4 8 0.000000026 0.000000141 -0.000000096 5 7 0.000000142 0.000000058 0.000000357 6 7 0.000000124 -0.000000126 0.000000650 7 7 -0.000000001 0.000000124 0.000000785 8 7 -0.000000122 -0.000000124 -0.000000233 9 7 -0.000000439 -0.000001272 -0.000000660 10 6 0.000000183 -0.000000295 0.000000621 11 6 0.000000263 0.000000221 0.000000726 12 6 0.000000091 0.000000038 0.000000331 13 6 0.000000133 0.000000287 0.000000127 14 6 0.000000038 0.000000207 -0.000000088 15 6 0.000000020 0.000000415 -0.000000292 16 6 -0.000000037 -0.000000012 -0.000000193 17 6 -0.000000140 -0.000000361 -0.000000324 18 6 -0.000000136 -0.000000358 -0.000000264 19 6 -0.000000329 -0.000001180 -0.000000549 20 6 -0.000000204 -0.000000556 -0.000000379 21 6 -0.000000251 -0.000000774 -0.000000419 22 6 -0.000000288 -0.000000984 -0.000000478 23 6 -0.000000349 -0.000000911 -0.000000518 24 6 -0.000000307 -0.000000687 -0.000000540 25 6 -0.000000181 -0.000000566 -0.000000393 26 6 0.000000176 0.000000505 0.000000208 27 6 0.000000168 0.000000569 0.000000168 28 6 0.000000235 0.000000791 0.000000232 29 6 0.000000280 0.000000976 0.000000352 30 6 0.000000269 0.000000868 0.000000374 31 6 0.000000192 0.000000659 0.000000244 32 1 0.000000122 -0.000000260 0.000000726 33 1 0.000000267 0.000000298 0.000000764 34 1 -0.000000017 -0.000000031 0.000000004 35 1 0.000000056 0.000000348 -0.000000016 36 1 -0.000000179 -0.000000516 -0.000000344 37 1 -0.000000261 -0.000000811 -0.000000350 38 1 -0.000000345 -0.000001161 -0.000000472 39 1 -0.000000263 -0.000000683 -0.000000517 40 1 -0.000000171 -0.000000341 -0.000000420 41 1 0.000000115 0.000000474 0.000000093 42 1 0.000000331 0.000001126 0.000000417 43 1 0.000000304 0.000000976 0.000000457 44 1 0.000000132 0.000000168 0.000000383 45 1 0.000000019 -0.000000073 0.000000296 46 1 -0.000000020 0.000000370 -0.000000389 47 1 -0.000000017 0.000000434 -0.000000446 48 1 0.000000068 0.000000619 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000444 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 0.000000025 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= 7.28D-11 DEPred=-9.98D-12 R=-7.29D+00 Trust test=-7.29D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00230 0.00249 0.00297 0.00390 0.00431 Eigenvalues --- 0.00816 0.00953 0.01344 0.01475 0.01632 Eigenvalues --- 0.01795 0.01906 0.02039 0.02068 0.02073 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02213 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02287 0.02299 0.02408 Eigenvalues --- 0.02475 0.02492 0.03111 0.04535 0.04731 Eigenvalues --- 0.04838 0.05166 0.05496 0.05561 0.05586 Eigenvalues --- 0.05746 0.06099 0.06297 0.06621 0.07287 Eigenvalues --- 0.07459 0.08458 0.08771 0.09838 0.12579 Eigenvalues --- 0.15123 0.15419 0.15787 0.15940 0.15962 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16140 0.16220 0.17066 0.18775 Eigenvalues --- 0.19290 0.19420 0.20907 0.21613 0.22046 Eigenvalues --- 0.22380 0.22625 0.23045 0.23400 0.23699 Eigenvalues --- 0.24066 0.24495 0.24645 0.24849 0.25026 Eigenvalues --- 0.25070 0.25212 0.25804 0.26136 0.26988 Eigenvalues --- 0.27410 0.28797 0.29386 0.30134 0.31290 Eigenvalues --- 0.32700 0.33662 0.34444 0.34459 0.34531 Eigenvalues --- 0.34708 0.34733 0.34850 0.34970 0.35353 Eigenvalues --- 0.35415 0.35449 0.35464 0.35498 0.35533 Eigenvalues --- 0.35734 0.35984 0.36111 0.36774 0.36902 Eigenvalues --- 0.39462 0.40689 0.41146 0.42053 0.42348 Eigenvalues --- 0.43184 0.44039 0.45276 0.45518 0.46547 Eigenvalues --- 0.46775 0.46905 0.47075 0.47504 0.47790 Eigenvalues --- 0.47983 0.48507 0.49375 0.51165 0.52396 Eigenvalues --- 0.53022 0.54154 0.54273 0.56300 0.59396 Eigenvalues --- 0.64267 0.67658 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.02818885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29663623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.231629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977253 6.694372 2 9 0 -2.005374 10.811605 2.790465 3 9 0 2.380434 9.362868 -0.051218 4 8 0 1.084756 8.431530 4.468649 5 7 0 1.112905 11.207002 5.095352 6 7 0 2.111528 10.935103 5.962641 7 7 0 2.702780 12.624642 4.577916 8 7 0 -0.487055 7.380675 6.491406 9 7 0 3.763370 4.203114 11.978395 10 6 0 3.037977 11.809912 5.611596 11 6 0 1.483547 12.211765 4.279368 12 6 0 -0.111177 10.438711 5.109425 13 6 0 -0.054417 9.196620 4.176825 14 6 0 -1.350907 8.340586 4.375885 15 6 0 -1.363104 7.114363 3.453561 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182723 7.278570 8.051758 18 6 0 -0.862545 7.032626 7.771372 19 6 0 2.980395 4.686031 11.266889 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109180 6.369128 10.064296 22 6 0 0.820816 5.793660 10.914438 23 6 0 2.016783 5.278590 10.393129 24 6 0 2.266412 5.349671 9.015732 25 6 0 1.326836 5.924515 8.174055 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182091 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652488 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863896 0.784490 31 6 0 -0.902677 10.436143 2.097903 32 1 0 3.987970 11.865144 6.126134 33 1 0 0.841861 12.607238 3.504394 34 1 0 0.914044 7.995902 5.326339 35 1 0 -2.211644 8.972411 4.139675 36 1 0 -2.732898 7.070638 8.958193 37 1 0 -1.018897 6.784580 10.485371 38 1 0 0.632237 5.747697 11.981608 39 1 0 3.191800 4.952171 8.612745 40 1 0 1.515698 5.973302 7.107554 41 1 0 1.958478 8.684679 2.413070 42 1 0 0.446206 10.817714 -0.989486 43 1 0 -1.583706 11.472970 0.358733 44 1 0 -0.939518 11.090520 4.826720 45 1 0 -0.259668 10.114530 6.140913 46 1 0 -0.479546 6.497707 3.633357 47 1 0 -2.255032 6.509365 3.635957 48 1 0 -1.366241 7.421428 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441762 3.897757 5.612009 2.845487 0.000000 6 N 5.920272 5.198734 6.221795 3.090979 1.350321 7 N 7.628554 5.352457 5.672033 4.495790 2.192064 8 N 2.556261 5.270060 7.413333 2.768833 4.376028 9 N 9.350309 12.703095 13.162339 9.025008 10.171317 10 C 7.203508 5.864366 6.203857 4.066309 2.082285 11 C 6.599076 4.043495 5.260665 3.805922 1.346386 12 C 4.088015 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716406 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984416 5.918959 18 C 2.543650 6.355799 8.782930 4.081286 5.337500 19 C 8.190296 11.585781 12.261007 7.989886 9.170521 20 C 3.983503 7.641126 9.482816 4.759614 6.048889 21 C 4.700519 8.731538 10.839016 6.081961 7.041940 22 C 6.074956 9.958216 11.636892 6.969665 7.953072 23 C 6.765799 10.227047 11.220425 6.775630 8.001843 24 C 6.297188 9.318521 9.916064 5.618731 7.142009 25 C 4.981780 7.998145 8.977051 4.480375 6.117912 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688279 29 C 7.840134 3.617692 2.351920 4.946946 5.164062 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693440 32 H 7.985888 6.939510 6.856036 4.792245 3.124365 33 H 6.789739 3.441038 5.053268 4.292473 2.136650 34 H 4.112712 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290316 6.229222 3.356639 4.118173 36 H 2.449580 7.250172 10.609899 6.048348 6.842605 37 H 4.424842 8.740804 11.367617 6.583217 7.290727 38 H 6.772132 10.820225 12.685210 7.990763 8.800885 39 H 7.122528 9.759228 9.755860 5.806816 7.471062 40 H 4.925247 7.378644 7.967744 3.632137 5.621638 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366597 2.555098 4.509434 5.767361 5.456923 44 H 4.157020 2.315206 6.148263 3.360971 2.073203 45 H 3.491416 3.841732 6.773302 2.726982 2.042217 46 H 4.211116 4.652777 5.474004 2.623818 5.181774 47 H 3.465810 4.391635 6.574593 3.942369 5.961596 48 H 4.611166 3.471378 4.882539 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434658 6.429283 0.000000 9 N 9.178103 11.261176 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946141 0.000000 11 C 2.204004 1.321411 5.667082 11.340684 2.086282 12 C 2.432036 3.602659 3.376794 10.053733 3.471245 13 C 3.301936 4.417505 2.973570 10.018738 4.295436 14 C 4.608445 5.901383 2.478528 10.053491 5.729355 15 C 5.741655 6.939651 3.172836 10.364792 6.787843 16 C 4.703145 6.428534 1.304543 8.894709 5.976561 17 C 6.014586 8.032198 2.306602 7.760988 7.330973 18 C 5.229336 7.360731 1.378566 6.863255 6.534614 19 C 8.242626 10.384651 6.487646 1.162970 9.095897 20 C 5.618656 7.859343 2.462813 5.393771 6.839213 21 C 6.527116 8.782877 3.732500 4.832395 7.702809 22 C 7.254011 9.505558 4.877741 3.510052 8.320531 23 C 7.185704 9.394241 5.090325 2.592351 8.158680 24 C 6.367293 8.532868 4.251916 3.511815 7.342900 25 C 5.532819 7.727687 2.870873 4.834555 6.643200 26 C 4.040219 4.387077 4.430798 11.355586 4.673320 27 C 4.418594 4.497355 5.187960 11.523992 4.802076 28 C 5.508313 5.082054 6.537528 12.838383 5.656912 29 C 6.200735 5.544848 7.212198 13.928794 6.332916 30 C 5.937990 5.451326 6.692971 13.799930 6.235306 31 C 4.926519 4.892782 5.367634 12.579617 5.455459 32 H 2.100652 2.150704 6.345844 9.643968 1.081798 33 H 3.232811 2.148434 6.164838 12.287116 3.146260 34 H 3.236935 5.018460 1.923270 8.170297 4.374830 35 H 5.085783 6.138600 3.322419 10.949545 6.146258 36 H 6.883014 8.920784 3.350368 7.716593 8.183119 37 H 6.890682 9.102485 4.073075 5.635882 8.091099 38 H 8.082416 10.314755 5.836245 3.491381 9.116748 39 H 6.632158 8.682500 4.892002 3.495051 7.487268 40 H 5.126921 7.214469 2.524155 5.648955 6.214600 41 H 4.205625 4.556737 4.930911 10.716226 4.600322 42 H 7.149766 6.273204 8.285407 14.930588 7.160728 43 H 6.734080 6.123873 7.453804 14.712531 7.004716 44 H 3.259348 3.960021 4.091314 10.986354 4.117526 45 H 2.515491 4.185657 2.765595 9.230703 3.745526 46 H 5.641783 6.968409 2.991343 9.638836 6.671276 47 H 6.638333 7.928670 3.469656 10.542117 7.746928 48 H 6.090848 6.953592 4.180226 11.327955 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481359 17 C 7.211718 4.789062 4.819098 3.915589 4.673559 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377990 8.975829 8.934456 8.921989 9.263416 20 C 7.387294 5.369412 5.286382 4.934339 5.478747 21 C 8.374878 6.411883 6.531464 6.147077 6.769750 22 C 9.255023 7.492883 7.598790 7.345468 7.885331 23 C 9.259121 7.685869 7.634347 7.544825 7.934186 24 C 8.374627 6.841820 6.603052 6.599906 6.872065 25 C 7.397477 5.642500 5.347185 5.237729 5.561887 26 C 3.316200 2.517892 1.524981 2.537842 2.998739 27 C 3.735568 3.585939 2.534092 3.623080 3.665551 28 C 4.403941 4.727779 3.809470 4.770807 4.657944 29 C 4.715028 5.087901 4.353908 5.125970 5.096593 30 C 4.383789 4.399083 3.851565 4.424419 4.637558 31 C 3.688589 3.113799 2.564737 3.127534 3.617184 32 H 3.130947 4.457736 5.221276 6.632457 7.638492 33 H 1.081084 2.861279 3.589958 4.875659 5.919133 34 H 4.381094 2.658091 1.923804 2.480358 3.077306 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130252 5.747204 5.878396 4.951789 5.672673 37 H 8.615744 6.563339 6.822456 6.313257 7.047949 38 H 10.091254 8.353752 8.560444 8.276652 8.864353 39 H 8.625428 7.299660 6.944830 7.075912 7.213834 40 H 6.849679 5.155494 4.630790 4.613402 4.789696 41 H 4.018577 3.824974 2.724823 3.863039 3.818562 42 H 5.547998 6.136045 5.437770 6.176810 6.060452 43 H 5.032418 5.080070 4.700885 5.099366 5.350147 44 H 2.725441 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076308 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533280 7.373755 28 C 6.128309 8.532100 7.909044 11.868542 8.753722 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874460 8.221716 7.968680 12.739383 9.100331 31 C 4.532893 6.859823 6.616177 11.498362 7.771877 32 H 6.759470 7.926042 7.041842 8.887195 7.135300 33 H 5.733875 7.630291 7.224155 11.294918 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829341 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768501 6.907815 42 H 7.643535 10.058872 9.632880 13.936943 10.622502 43 H 6.519900 8.782622 8.670868 13.633834 9.877282 44 H 3.386217 5.145619 5.014321 9.892369 6.135863 45 H 2.552526 3.923282 3.538360 8.138934 4.486229 46 H 2.767248 4.799252 4.189987 8.574624 5.085813 47 H 2.690992 4.482878 4.394824 9.432145 5.580342 48 H 3.436270 5.707384 5.404079 10.242596 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082595 9.038867 7.930663 6.719321 27 C 8.705464 9.614341 9.370982 8.149457 7.063859 28 C 10.088784 10.997924 10.730240 9.486775 8.425434 29 C 10.851016 11.859841 11.718469 10.529494 9.386776 30 C 10.333757 11.442482 11.463918 10.369447 9.137866 31 C 8.979624 10.112090 10.194820 9.152687 7.889559 32 H 7.905817 8.355935 8.091694 7.332458 6.823979 33 H 9.102242 10.066482 10.126410 9.223691 8.166990 34 H 5.112887 6.007114 5.854244 4.737411 3.545494 35 H 6.804305 8.074509 8.404142 7.546733 6.171446 36 H 2.932486 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257011 9.051272 8.676760 7.403530 6.419223 42 H 11.928305 12.926131 12.755882 11.546300 10.425421 43 H 11.064419 12.225351 12.329759 11.281039 10.016779 44 H 7.100225 8.259287 8.573398 7.796356 6.559621 45 H 5.426197 6.528699 6.830072 6.111428 4.920050 46 H 6.442878 7.429722 7.308380 6.150466 4.920315 47 H 6.778487 7.934063 8.088423 7.122523 5.810866 48 H 7.832887 8.935623 8.935808 7.822510 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645125 5.637812 6.466835 7.232438 7.238907 33 H 3.156625 3.668859 4.082628 4.086038 3.621157 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302353 8.315329 9.603055 10.032398 9.217267 37 H 8.342468 9.148840 10.519211 11.167773 10.526088 38 H 10.060712 10.637994 12.023833 12.856381 12.392932 39 H 8.154368 8.188495 9.471607 10.606732 10.588472 40 H 5.900477 6.128612 7.467406 8.477631 8.320650 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324003 3.654302 4.734722 5.439767 5.222878 47 H 4.008387 4.727612 5.639643 5.960344 5.406271 48 H 2.666761 3.192207 3.928296 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495161 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435995 5.005969 4.958741 0.000000 35 H 2.832797 7.123843 4.789514 3.483055 0.000000 36 H 7.857475 8.727996 8.554342 5.229404 5.206397 37 H 9.148609 8.359653 9.278998 5.640849 6.817413 38 H 11.046498 9.108824 10.906897 7.030395 8.943286 39 H 9.448908 7.389609 9.498290 5.025230 8.085042 40 H 7.131766 6.464451 7.579309 2.761454 5.629924 41 H 3.369445 5.293490 4.221882 3.170550 4.522595 42 H 3.390731 8.017060 4.853236 6.933336 6.064454 43 H 2.136240 8.028716 4.130996 6.557886 4.576311 44 H 2.806423 5.154479 2.687432 3.641699 2.564513 45 H 4.106437 4.594268 3.791859 2.555331 3.019868 46 H 4.248286 7.414986 6.252129 2.655724 3.062789 47 H 4.428776 8.594209 6.840477 3.887188 2.514401 48 H 3.065556 7.890620 5.742584 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313418 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811196 10.096618 7.340890 5.439283 42 H 11.095206 12.250920 13.927992 11.582130 9.496010 43 H 9.728920 11.173576 13.144595 11.552272 9.241171 44 H 6.036948 7.111101 9.066896 8.311504 6.116879 45 H 4.828997 5.526239 7.347003 6.683752 4.608264 46 H 5.810311 6.879192 8.455286 6.376658 4.040550 47 H 5.373042 6.965504 8.863766 7.540640 5.153421 48 H 6.703481 8.112983 9.925167 8.087676 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495126 6.394541 6.057687 4.767559 4.406539 47 H 4.897051 6.874103 5.985671 4.912788 4.822188 48 H 3.556631 5.132394 4.544119 4.416970 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583930243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3014 2545. 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 3641 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000058 -0.000000096 -0.000000179 2 9 0.000000215 0.000000565 0.000000319 3 9 0.000000247 0.000000882 0.000000213 4 8 0.000000056 0.000000152 -0.000000021 5 7 0.000000112 0.000000044 0.000000576 6 7 0.000000062 -0.000000122 0.000000442 7 7 0.000000279 0.000000098 0.000000762 8 7 -0.000000084 -0.000000130 -0.000000264 9 7 -0.000000394 -0.000001308 -0.000000616 10 6 0.000000094 -0.000000183 0.000000739 11 6 0.000000151 0.000000069 0.000000699 12 6 0.000000139 0.000000086 0.000000286 13 6 0.000000062 0.000000268 0.000000098 14 6 0.000000036 0.000000229 -0.000000105 15 6 0.000000003 0.000000442 -0.000000303 16 6 -0.000000040 0.000000002 -0.000000161 17 6 -0.000000160 -0.000000335 -0.000000346 18 6 -0.000000142 -0.000000376 -0.000000278 19 6 -0.000000530 -0.000001025 -0.000000741 20 6 -0.000000201 -0.000000546 -0.000000414 21 6 -0.000000244 -0.000000829 -0.000000355 22 6 -0.000000200 -0.000001043 -0.000000506 23 6 -0.000000258 -0.000000978 -0.000000449 24 6 -0.000000266 -0.000000714 -0.000000350 25 6 -0.000000177 -0.000000510 -0.000000416 26 6 0.000000148 0.000000479 0.000000174 27 6 0.000000156 0.000000580 0.000000174 28 6 0.000000196 0.000000825 0.000000247 29 6 0.000000307 0.000000944 0.000000339 30 6 0.000000252 0.000000874 0.000000397 31 6 0.000000172 0.000000648 0.000000295 32 1 0.000000123 -0.000000259 0.000000718 33 1 0.000000236 0.000000342 0.000000730 34 1 -0.000000039 -0.000000012 -0.000000026 35 1 0.000000082 0.000000357 -0.000000010 36 1 -0.000000201 -0.000000484 -0.000000368 37 1 -0.000000270 -0.000000849 -0.000000357 38 1 -0.000000370 -0.000001169 -0.000000513 39 1 -0.000000281 -0.000000643 -0.000000531 40 1 -0.000000157 -0.000000330 -0.000000409 41 1 0.000000109 0.000000473 0.000000088 42 1 0.000000329 0.000001137 0.000000407 43 1 0.000000308 0.000000984 0.000000446 44 1 0.000000119 0.000000165 0.000000421 45 1 0.000000047 -0.000000092 0.000000244 46 1 -0.000000014 0.000000359 -0.000000387 47 1 -0.000000017 0.000000422 -0.000000455 48 1 0.000000062 0.000000609 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001308 RMS 0.000000444 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 0.000000031 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= -7.00D-11 DEPred=-4.23D-12 R= 1.65D+01 Trust test= 1.65D+01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00209 0.00238 0.00309 0.00385 0.00492 Eigenvalues --- 0.00817 0.00951 0.01343 0.01480 0.01633 Eigenvalues --- 0.01795 0.01906 0.02040 0.02068 0.02073 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02263 0.02290 0.02299 0.02410 Eigenvalues --- 0.02474 0.02491 0.03107 0.04539 0.04733 Eigenvalues --- 0.04871 0.05167 0.05497 0.05562 0.05583 Eigenvalues --- 0.05717 0.06070 0.06297 0.06618 0.07154 Eigenvalues --- 0.07479 0.08464 0.08796 0.09829 0.12603 Eigenvalues --- 0.15128 0.15432 0.15774 0.15941 0.15971 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16042 0.16137 0.16224 0.17080 0.18752 Eigenvalues --- 0.19324 0.19519 0.20949 0.21627 0.22046 Eigenvalues --- 0.22337 0.22573 0.23045 0.23406 0.23700 Eigenvalues --- 0.24068 0.24503 0.24655 0.24849 0.25026 Eigenvalues --- 0.25070 0.25213 0.25810 0.26160 0.27008 Eigenvalues --- 0.27418 0.28739 0.29385 0.30156 0.31303 Eigenvalues --- 0.32709 0.33673 0.34444 0.34470 0.34532 Eigenvalues --- 0.34709 0.34751 0.34858 0.34995 0.35353 Eigenvalues --- 0.35415 0.35448 0.35464 0.35499 0.35534 Eigenvalues --- 0.35732 0.35985 0.36112 0.36819 0.36908 Eigenvalues --- 0.39462 0.40703 0.41097 0.41981 0.42360 Eigenvalues --- 0.43195 0.44023 0.45316 0.45614 0.46567 Eigenvalues --- 0.46778 0.46920 0.47090 0.47502 0.47786 Eigenvalues --- 0.47977 0.48501 0.49417 0.51169 0.52479 Eigenvalues --- 0.52995 0.54180 0.54269 0.56274 0.59409 Eigenvalues --- 0.64344 0.67830 1.26311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.95284543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08572591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.009689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977253 6.694374 2 9 0 -2.005373 10.811611 2.790467 3 9 0 2.380424 9.362857 -0.051223 4 8 0 1.084753 8.431531 4.468648 5 7 0 1.112912 11.206999 5.095352 6 7 0 2.111527 10.935102 5.962650 7 7 0 2.702801 12.624620 4.577910 8 7 0 -0.487057 7.380680 6.491408 9 7 0 3.763376 4.203125 11.978396 10 6 0 3.037985 11.809900 5.611602 11 6 0 1.483567 12.211749 4.279358 12 6 0 -0.111175 10.438714 5.109423 13 6 0 -0.054419 9.196622 4.176824 14 6 0 -1.350910 8.340591 4.375887 15 6 0 -1.363112 7.114368 3.453563 16 6 0 -1.472200 7.893358 5.806947 17 6 0 -2.182725 7.278568 8.051758 18 6 0 -0.862547 7.032627 7.771374 19 6 0 2.980399 4.686040 11.266890 20 6 0 0.125102 6.437946 8.682746 21 6 0 -0.109197 6.369094 10.064292 22 6 0 0.820800 5.793628 10.914434 23 6 0 2.016786 5.278597 10.393130 24 6 0 2.266431 5.349712 9.015738 25 6 0 1.326854 5.924553 8.174061 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182085 9.293442 1.967004 28 6 0 1.293239 9.720932 0.652484 29 6 0 0.324967 10.502236 0.040649 30 6 0 -0.793886 10.863897 0.784490 31 6 0 -0.902679 10.436145 2.097903 32 1 0 3.987974 11.865131 6.126147 33 1 0 0.841890 12.607219 3.504376 34 1 0 0.914041 7.995904 5.326338 35 1 0 -2.211646 8.972418 4.139679 36 1 0 -2.732901 7.070636 8.958193 37 1 0 -1.018929 6.784514 10.485365 38 1 0 0.632208 5.747638 11.981601 39 1 0 3.191833 4.952241 8.612754 40 1 0 1.515728 5.973366 7.107564 41 1 0 1.958471 8.684673 2.413066 42 1 0 0.446200 10.817709 -0.989489 43 1 0 -1.583708 11.472973 0.358733 44 1 0 -0.939512 11.090527 4.826718 45 1 0 -0.259668 10.114534 6.140911 46 1 0 -0.479556 6.497711 3.633357 47 1 0 -2.255041 6.509372 3.635962 48 1 0 -1.366252 7.421433 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441768 3.897759 5.612012 2.845483 0.000000 6 N 5.920271 5.198736 6.221810 3.090983 1.350321 7 N 7.628561 5.352463 5.672028 4.495778 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376024 9 N 9.350310 12.703094 13.162338 9.025007 10.171308 10 C 7.203509 5.864371 6.203869 4.066305 2.082285 11 C 6.599085 4.043500 5.260653 3.805908 1.346386 12 C 4.088021 3.017383 5.830764 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499594 14 C 2.847953 3.007959 5.879386 2.439124 3.847640 15 C 3.716401 3.810748 5.599401 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935759 4.262556 17 C 1.715142 6.339955 9.530209 4.984417 5.918963 18 C 2.543650 6.355801 8.782930 4.081287 5.337501 19 C 8.190297 11.585780 12.261006 7.989885 9.170512 20 C 3.983503 7.641128 9.482816 4.759615 6.048887 21 C 4.700519 8.731551 10.839026 6.081973 7.041963 22 C 6.074956 9.958226 11.636901 6.969675 7.953090 23 C 6.765800 10.227048 11.220424 6.775630 8.001837 24 C 6.297190 9.318512 9.916054 5.618719 7.141978 25 C 4.981783 7.998135 8.977040 4.480361 6.117880 26 C 5.265521 2.375785 3.626384 2.357952 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688282 29 C 7.840135 3.617692 2.351920 4.946946 5.164065 30 C 6.926088 2.344010 3.609401 4.797782 4.726217 31 C 5.605757 1.355196 4.068102 3.686298 3.693443 32 H 7.985887 6.939516 6.856055 4.792244 3.124366 33 H 6.789752 3.441044 5.053241 4.292455 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225528 35 H 2.843150 2.290317 6.229222 3.356639 4.118172 36 H 2.449579 7.250175 10.609898 6.048349 6.842610 37 H 4.424841 8.740826 11.367636 6.583238 7.290772 38 H 6.772131 10.820241 12.685224 7.990778 8.800916 39 H 7.122530 9.759211 9.755840 5.806794 7.471012 40 H 4.925251 7.378624 7.967721 3.632105 5.621580 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133624 43 H 7.366599 2.555099 4.509434 5.767361 5.456927 44 H 4.157030 2.315205 6.148262 3.360971 2.073204 45 H 3.491422 3.841729 6.773303 2.726982 2.042216 46 H 4.211112 4.652776 5.474000 2.623820 5.181773 47 H 3.465803 4.391635 6.574591 3.942371 5.961596 48 H 4.611161 3.471377 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434651 6.429275 0.000000 9 N 9.178089 11.261154 7.633483 0.000000 10 C 1.321678 1.358174 5.728697 9.946119 0.000000 11 C 2.204004 1.321411 5.667076 11.340669 2.086282 12 C 2.432035 3.602659 3.376795 10.053731 3.471245 13 C 3.301940 4.417500 2.973570 10.018737 4.295437 14 C 4.608445 5.901380 2.478528 10.053491 5.729354 15 C 5.741658 6.939646 3.172838 10.364796 6.787843 16 C 4.703142 6.428531 1.304543 8.894709 5.976556 17 C 6.014583 8.032201 2.306601 7.760989 7.330971 18 C 5.229331 7.360727 1.378566 6.863256 6.534608 19 C 8.242613 10.384631 6.487647 1.162970 9.095877 20 C 5.618649 7.859335 2.462813 5.393771 6.839203 21 C 6.527136 8.782900 3.732503 4.832394 7.702829 22 C 7.254026 9.505573 4.877744 3.510052 8.320545 23 C 7.185692 9.394225 5.090325 2.592351 8.158663 24 C 6.367254 8.532821 4.251914 3.511815 7.342852 25 C 5.532779 7.727641 2.870870 4.834555 6.643152 26 C 4.040228 4.387075 4.430798 11.355585 4.673326 27 C 4.418607 4.497350 5.187960 11.523991 4.802085 28 C 5.508327 5.082051 6.537528 12.838382 5.656923 29 C 6.200747 5.544849 7.212198 13.928793 6.332928 30 C 5.937999 5.451331 6.692971 13.799930 6.235316 31 C 4.926526 4.892785 5.367634 12.579617 5.455467 32 H 2.100652 2.150704 6.345834 9.643941 1.081798 33 H 3.232811 2.148434 6.164833 12.287103 3.146260 34 H 3.236935 5.018448 1.923269 8.170297 4.374823 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883011 8.920789 3.350368 7.716596 8.183117 37 H 6.890724 9.102535 4.073082 5.635880 8.091144 38 H 8.082446 10.314789 5.836248 3.491381 9.116780 39 H 6.632099 8.682426 4.891999 3.495051 7.487194 40 H 5.126853 7.214393 2.524148 5.648954 6.214523 41 H 4.205639 4.556727 4.930910 10.716225 4.600329 42 H 7.149779 6.273206 8.285407 14.930587 7.160740 43 H 6.734088 6.123880 7.453805 14.712531 7.004726 44 H 3.259346 3.960024 4.091317 10.986354 4.117526 45 H 2.515486 4.185657 2.765595 9.230703 3.745523 46 H 5.641786 6.968400 2.991346 9.638842 6.671275 47 H 6.638334 7.928665 3.469658 10.542122 7.746927 48 H 6.090853 6.953588 4.180228 11.327960 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211725 4.789069 4.819100 3.915589 4.673556 18 C 6.672461 4.387707 4.272789 3.671321 4.347498 19 C 10.377977 8.975828 8.934456 8.921990 9.263420 20 C 7.387290 5.369414 5.286384 4.934340 5.478749 21 C 8.374902 6.411906 6.531477 6.147081 6.769747 22 C 9.255041 7.492900 7.598800 7.345471 7.885330 23 C 9.259111 7.685869 7.634348 7.544826 7.934189 24 C 8.374589 6.841802 6.603041 6.599904 6.872074 25 C 7.397439 5.642480 5.347172 5.237727 5.561895 26 C 3.316194 2.517892 1.524981 2.537841 2.998738 27 C 3.735557 3.585940 2.534092 3.623079 3.665549 28 C 4.403931 4.727780 3.809470 4.770807 4.657942 29 C 4.715024 5.087901 4.353908 5.125969 5.096591 30 C 4.383789 4.399083 3.851565 4.424419 4.637557 31 C 3.688589 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632456 7.638493 33 H 1.081084 2.861280 3.589948 4.875655 5.919123 34 H 4.381082 2.658090 1.923804 2.480357 3.077307 35 H 4.916033 2.739052 2.169164 1.093557 2.154789 36 H 8.130261 5.747210 5.878398 4.951788 5.672670 37 H 8.615793 6.563379 6.822480 6.313265 7.047944 38 H 10.091288 8.353780 8.560461 8.276657 8.864349 39 H 8.625367 7.299628 6.944810 7.075908 7.213846 40 H 6.849613 5.155454 4.630764 4.613396 4.789711 41 H 4.018563 3.824975 2.724823 3.863037 3.818560 42 H 5.547993 6.136044 5.437770 6.176810 6.060450 43 H 5.032421 5.080069 4.700885 5.099366 5.350147 44 H 2.725446 1.091295 2.189207 2.816850 4.227864 45 H 3.301902 1.091380 2.177688 2.730017 4.176174 46 H 6.076299 4.224451 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299709 6.767793 27 C 4.873461 7.239191 6.556105 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868541 8.753722 29 C 6.579228 8.992131 8.556430 12.919286 9.552186 30 C 5.874460 8.221718 7.968682 12.739382 9.100332 31 C 4.532894 6.859825 6.616178 11.498362 7.771878 32 H 6.759465 7.926037 7.041834 8.887170 7.135287 33 H 5.733876 7.630301 7.224158 11.294907 8.086361 34 H 2.436318 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829347 2.742436 2.729792 4.583558 2.162950 38 H 6.867241 5.070627 4.648817 2.674285 3.408243 39 H 6.186753 5.883229 4.633996 2.675818 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768500 6.907815 42 H 7.643535 10.058873 9.632881 13.936942 10.622503 43 H 6.519901 8.782624 8.670870 13.633833 9.877283 44 H 3.386222 5.145629 5.014327 9.892370 6.135868 45 H 2.552526 3.923288 3.538365 8.138934 4.486232 46 H 2.767249 4.799249 4.189988 8.574629 5.085815 47 H 2.690991 4.482873 4.394823 9.432149 5.580342 48 H 3.436270 5.707381 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040303 9.082605 9.038867 7.930653 6.719309 27 C 8.705475 9.614351 9.370982 8.149446 7.063847 28 C 10.088795 10.997934 10.730240 9.486764 8.425423 29 C 10.851027 11.859851 11.718469 10.529484 9.386765 30 C 10.333769 11.442492 11.463918 10.369437 9.137856 31 C 8.979637 10.112100 10.194821 9.152678 7.889548 32 H 7.905834 8.355946 8.091672 7.332403 6.823927 33 H 9.102267 10.066501 10.126402 9.223657 8.166956 34 H 5.112899 6.007123 5.854245 4.737401 3.545481 35 H 6.804310 8.074512 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275413 5.287553 4.290685 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257022 9.051281 8.676760 7.403518 6.419210 42 H 11.928316 12.926141 12.755882 11.546290 10.425410 43 H 11.064431 12.225361 12.329759 11.281030 10.016770 44 H 7.100249 8.259306 8.573399 7.796341 6.559604 45 H 5.426222 6.528719 6.830073 6.111411 4.920030 46 H 6.442875 7.429720 7.308385 6.150478 4.920327 47 H 6.778478 7.934057 8.088426 7.122536 5.810880 48 H 7.832886 8.935623 8.935812 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645133 5.637824 6.466851 7.232454 7.238919 33 H 3.156611 3.668836 4.082604 4.086021 3.621148 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603055 10.032399 9.217268 37 H 8.342490 9.148861 10.519231 11.167794 10.526110 38 H 10.060728 10.638009 12.023848 12.856397 12.392948 39 H 8.154348 8.188474 9.471588 10.606713 10.588454 40 H 5.900453 6.128587 7.467383 8.477610 8.320629 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985123 4.051195 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008387 4.727611 5.639641 5.960343 5.406270 48 H 2.666760 3.192206 3.928295 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495170 0.000000 33 H 3.120136 4.161997 0.000000 34 H 4.435994 5.005964 4.958727 0.000000 35 H 2.832797 7.123842 4.789516 3.483054 0.000000 36 H 7.857476 8.727991 8.554355 5.229405 5.206395 37 H 9.148631 8.359697 9.279049 5.640868 6.817421 38 H 11.046514 9.108854 10.906932 7.030409 8.943291 39 H 9.448889 7.389526 9.498233 5.025211 8.085036 40 H 7.131745 6.464369 7.579249 2.761422 5.629917 41 H 3.369445 5.293502 4.221857 3.170550 4.522595 42 H 3.390731 8.017078 4.853219 6.933335 6.064455 43 H 2.136241 8.028729 4.130993 6.557885 4.576312 44 H 2.806422 5.154478 2.687441 3.641699 2.564514 45 H 4.106435 4.594264 3.791863 2.555331 3.019864 46 H 4.248284 7.414986 6.252115 2.655726 3.062789 47 H 4.428776 8.594208 6.840471 3.887189 2.514401 48 H 3.065555 7.890625 5.742572 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313401 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301539 4.959275 4.305050 0.000000 40 H 4.762318 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811216 10.096633 7.340869 5.439256 42 H 11.095207 12.250941 13.928008 11.582111 9.495990 43 H 9.728922 11.173598 13.144611 11.552255 9.241152 44 H 6.036957 7.111142 9.066925 8.311476 6.116845 45 H 4.829003 5.526282 7.347032 6.683722 4.608223 46 H 5.810308 6.879186 8.455282 6.376673 4.040570 47 H 5.373036 6.965487 8.863754 7.540660 5.153448 48 H 6.703478 8.112980 9.925165 8.087686 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985223 4.530358 0.000000 45 H 4.567436 7.199675 6.085394 1.772528 0.000000 46 H 3.495123 6.394538 6.057685 4.767561 4.406540 47 H 4.897049 6.874102 5.985671 4.912790 4.822187 48 H 3.556631 5.132393 4.544118 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586090122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000020 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3108 758. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000069 -0.000000165 2 9 0.000000157 0.000000572 0.000000320 3 9 0.000000218 0.000000903 0.000000215 4 8 0.000000062 0.000000134 -0.000000162 5 7 0.000000080 -0.000000080 0.000000395 6 7 0.000000110 -0.000000035 0.000000664 7 7 0.000000113 0.000000113 0.000000933 8 7 -0.000000129 -0.000000071 -0.000000323 9 7 -0.000000479 -0.000001238 -0.000000700 10 6 0.000000211 -0.000000277 0.000000483 11 6 0.000000258 0.000000228 0.000000754 12 6 0.000000125 0.000000031 0.000000323 13 6 0.000000095 0.000000344 0.000000120 14 6 0.000000047 0.000000185 -0.000000091 15 6 0.000000018 0.000000413 -0.000000281 16 6 0.000000040 -0.000000070 -0.000000160 17 6 -0.000000207 -0.000000353 -0.000000332 18 6 -0.000000168 -0.000000349 -0.000000256 19 6 -0.000000199 -0.000001273 -0.000000429 20 6 -0.000000191 -0.000000567 -0.000000326 21 6 -0.000000285 -0.000000752 -0.000000440 22 6 -0.000000335 -0.000000962 -0.000000482 23 6 -0.000000379 -0.000000895 -0.000000500 24 6 -0.000000305 -0.000000675 -0.000000614 25 6 -0.000000192 -0.000000559 -0.000000440 26 6 0.000000184 0.000000505 0.000000212 27 6 0.000000177 0.000000568 0.000000155 28 6 0.000000205 0.000000796 0.000000252 29 6 0.000000298 0.000000977 0.000000352 30 6 0.000000282 0.000000865 0.000000363 31 6 0.000000179 0.000000656 0.000000244 32 1 0.000000093 -0.000000265 0.000000714 33 1 0.000000219 0.000000324 0.000000709 34 1 -0.000000029 -0.000000064 0.000000081 35 1 0.000000055 0.000000357 -0.000000019 36 1 -0.000000158 -0.000000523 -0.000000352 37 1 -0.000000249 -0.000000808 -0.000000356 38 1 -0.000000343 -0.000001160 -0.000000450 39 1 -0.000000239 -0.000000699 -0.000000525 40 1 -0.000000176 -0.000000344 -0.000000422 41 1 0.000000116 0.000000475 0.000000095 42 1 0.000000332 0.000001123 0.000000419 43 1 0.000000298 0.000000977 0.000000459 44 1 0.000000127 0.000000173 0.000000368 45 1 0.000000014 -0.000000062 0.000000298 46 1 -0.000000019 0.000000372 -0.000000392 47 1 -0.000000018 0.000000434 -0.000000447 48 1 0.000000070 0.000000624 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000446 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 0.000000033 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= -2.73D-12 DEPred=-9.01D-12 R= 3.03D-01 Trust test= 3.03D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00226 0.00243 0.00297 0.00390 0.00440 Eigenvalues --- 0.00815 0.00952 0.01340 0.01477 0.01633 Eigenvalues --- 0.01795 0.01906 0.02041 0.02068 0.02071 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02263 0.02289 0.02298 0.02409 Eigenvalues --- 0.02475 0.02492 0.03113 0.04535 0.04729 Eigenvalues --- 0.04845 0.05166 0.05492 0.05562 0.05587 Eigenvalues --- 0.05756 0.06094 0.06296 0.06623 0.07280 Eigenvalues --- 0.07483 0.08463 0.08778 0.09837 0.12588 Eigenvalues --- 0.15132 0.15426 0.15782 0.15939 0.15959 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16042 0.16140 0.16213 0.17066 0.18772 Eigenvalues --- 0.19301 0.19419 0.20951 0.21634 0.22046 Eigenvalues --- 0.22398 0.22621 0.23046 0.23402 0.23703 Eigenvalues --- 0.24068 0.24485 0.24640 0.24849 0.25020 Eigenvalues --- 0.25070 0.25213 0.25806 0.26144 0.26992 Eigenvalues --- 0.27427 0.28732 0.29387 0.30198 0.31308 Eigenvalues --- 0.32713 0.33650 0.34444 0.34470 0.34530 Eigenvalues --- 0.34709 0.34735 0.34843 0.34983 0.35354 Eigenvalues --- 0.35415 0.35447 0.35463 0.35498 0.35535 Eigenvalues --- 0.35734 0.35985 0.36119 0.36806 0.36828 Eigenvalues --- 0.39520 0.40674 0.41162 0.42047 0.42354 Eigenvalues --- 0.43177 0.44032 0.45288 0.45540 0.46538 Eigenvalues --- 0.46780 0.46922 0.47055 0.47498 0.47774 Eigenvalues --- 0.47979 0.48515 0.49325 0.51154 0.52410 Eigenvalues --- 0.53008 0.54172 0.54293 0.56294 0.59386 Eigenvalues --- 0.64432 0.67786 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.90038041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25691381D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 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2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 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-0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000019 0.000004 NO Predicted change in Energy=-7.742390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977250 6.694371 2 9 0 -2.005374 10.811606 2.790466 3 9 0 2.380432 9.362866 -0.051218 4 8 0 1.084755 8.431529 4.468648 5 7 0 1.112907 11.207001 5.095353 6 7 0 2.111529 10.935101 5.962642 7 7 0 2.702784 12.624638 4.577917 8 7 0 -0.487056 7.380676 6.491406 9 7 0 3.763372 4.203119 11.978396 10 6 0 3.037979 11.809908 5.611597 11 6 0 1.483550 12.211763 4.279368 12 6 0 -0.111176 10.438711 5.109425 13 6 0 -0.054418 9.196620 4.176825 14 6 0 -1.350908 8.340587 4.375885 15 6 0 -1.363106 7.114364 3.453560 16 6 0 -1.472199 7.893353 5.806944 17 6 0 -2.182724 7.278566 8.051756 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980396 4.686035 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109182 6.369125 10.064295 22 6 0 0.820814 5.793657 10.914438 23 6 0 2.016784 5.278593 10.393129 24 6 0 2.266415 5.349677 9.015733 25 6 0 1.326839 5.924520 8.174056 26 6 0 0.065211 9.648515 2.725257 27 6 0 1.182090 9.293446 1.967007 28 6 0 1.293245 9.720937 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097903 32 1 0 3.987972 11.865139 6.126135 33 1 0 0.841865 12.607237 3.504394 34 1 0 0.914044 7.995902 5.326339 35 1 0 -2.211645 8.972412 4.139675 36 1 0 -2.732899 7.070633 8.958191 37 1 0 -1.018901 6.784573 10.485370 38 1 0 0.632234 5.747692 11.981607 39 1 0 3.191804 4.952181 8.612747 40 1 0 1.515701 5.973309 7.107555 41 1 0 1.958477 8.684678 2.413070 42 1 0 0.446206 10.817714 -0.989486 43 1 0 -1.583706 11.472971 0.358734 44 1 0 -0.939516 11.090521 4.826720 45 1 0 -0.259669 10.114530 6.140913 46 1 0 -0.479549 6.497708 3.633356 47 1 0 -2.255034 6.509366 3.635957 48 1 0 -1.366243 7.421430 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441765 3.897757 5.612009 2.845486 0.000000 6 N 5.920274 5.198734 6.221796 3.090979 1.350321 7 N 7.628557 5.352459 5.672033 4.495789 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376026 9 N 9.350309 12.703094 13.162338 9.025007 10.171313 10 C 7.203511 5.864367 6.203859 4.066308 2.082285 11 C 6.599080 4.043496 5.260665 3.805921 1.346386 12 C 4.088018 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716404 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715143 6.339953 9.530210 4.984417 5.918961 18 C 2.543650 6.355799 8.782930 4.081286 5.337500 19 C 8.190296 11.585780 12.261006 7.989885 9.170517 20 C 3.983503 7.641126 9.482816 4.759614 6.048887 21 C 4.700519 8.731539 10.839016 6.081962 7.041940 22 C 6.074956 9.958216 11.636893 6.969665 7.953072 23 C 6.765799 10.227046 11.220424 6.775630 8.001840 24 C 6.297188 9.318520 9.916063 5.618729 7.142003 25 C 4.981780 7.998143 8.977050 4.480373 6.117907 26 C 5.265521 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688279 29 C 7.840135 3.617692 2.351920 4.946946 5.164062 30 C 6.926087 2.344010 3.609401 4.797782 4.726214 31 C 5.605755 1.355196 4.068102 3.686298 3.693440 32 H 7.985890 6.939511 6.856038 4.792245 3.124365 33 H 6.789743 3.441040 5.053267 4.292472 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225532 35 H 2.843150 2.290316 6.229222 3.356639 4.118173 36 H 2.449580 7.250173 10.609899 6.048348 6.842608 37 H 4.424842 8.740805 11.367619 6.583219 7.290731 38 H 6.772132 10.820226 12.685211 7.990764 8.800886 39 H 7.122528 9.759225 9.755858 5.806813 7.471054 40 H 4.925247 7.378641 7.967741 3.632133 5.621630 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133621 43 H 7.366598 2.555098 4.509434 5.767361 5.456924 44 H 4.157024 2.315206 6.148262 3.360971 2.073203 45 H 3.491419 3.841731 6.773302 2.726983 2.042217 46 H 4.211114 4.652776 5.474003 2.623819 5.181774 47 H 3.465808 4.391635 6.574593 3.942370 5.961596 48 H 4.611164 3.471377 4.882539 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434655 6.429281 0.000000 9 N 9.178097 11.261169 7.633483 0.000000 10 C 1.321678 1.358174 5.728703 9.946134 0.000000 11 C 2.204004 1.321411 5.667081 11.340679 2.086282 12 C 2.432036 3.602659 3.376794 10.053730 3.471245 13 C 3.301936 4.417504 2.973569 10.018737 4.295436 14 C 4.608445 5.901383 2.478528 10.053491 5.729355 15 C 5.741655 6.939651 3.172837 10.364794 6.787843 16 C 4.703145 6.428534 1.304543 8.894709 5.976560 17 C 6.014587 8.032200 2.306602 7.760988 7.330974 18 C 5.229335 7.360730 1.378566 6.863255 6.534613 19 C 8.242621 10.384645 6.487646 1.162970 9.095891 20 C 5.618653 7.859341 2.462813 5.393770 6.839210 21 C 6.527116 8.782878 3.732500 4.832395 7.702809 22 C 7.254010 9.505557 4.877741 3.510052 8.320530 23 C 7.185699 9.394236 5.090325 2.592351 8.158674 24 C 6.367285 8.532860 4.251916 3.511815 7.342891 25 C 5.532812 7.727679 2.870873 4.834555 6.643192 26 C 4.040220 4.387077 4.430798 11.355585 4.673321 27 C 4.418595 4.497355 5.187960 11.523991 4.802077 28 C 5.508314 5.082054 6.537528 12.838382 5.656913 29 C 6.200736 5.544849 7.212197 13.928793 6.332918 30 C 5.937991 5.451328 6.692971 13.799929 6.235308 31 C 4.926520 4.892783 5.367634 12.579616 5.455460 32 H 2.100652 2.150704 6.345842 9.643960 1.081798 33 H 3.232811 2.148434 6.164837 12.287111 3.146260 34 H 3.236934 5.018459 1.923270 8.170296 4.374828 35 H 5.085782 6.138600 3.322419 10.949544 6.146258 36 H 6.883016 8.920786 3.350368 7.716593 8.183121 37 H 6.890685 9.102489 4.073075 5.635882 8.091102 38 H 8.082417 10.314756 5.836245 3.491381 9.116749 39 H 6.632148 8.682488 4.892002 3.495051 7.487255 40 H 5.126910 7.214459 2.524154 5.648955 6.214588 41 H 4.205626 4.556736 4.930911 10.716226 4.600323 42 H 7.149767 6.273205 8.285407 14.930587 7.160729 43 H 6.734081 6.123874 7.453804 14.712530 7.004718 44 H 3.259348 3.960021 4.091314 10.986352 4.117526 45 H 2.515491 4.185657 2.765594 9.230701 3.745526 46 H 5.641782 6.968408 2.991344 9.638838 6.671275 47 H 6.638333 7.928670 3.469657 10.542119 7.746928 48 H 6.090848 6.953591 4.180227 11.327957 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481359 17 C 7.211720 4.789064 4.819099 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377986 8.975827 8.934455 8.921989 9.263418 20 C 7.387292 5.369411 5.286382 4.934339 5.478748 21 C 8.374879 6.411885 6.531465 6.147077 6.769750 22 C 9.255023 7.492883 7.598790 7.345468 7.885332 23 C 9.259117 7.685867 7.634347 7.544825 7.934187 24 C 8.374620 6.841816 6.603050 6.599906 6.872068 25 C 7.397471 5.642497 5.347183 5.237729 5.561889 26 C 3.316201 2.517892 1.524981 2.537841 2.998739 27 C 3.735568 3.585939 2.534092 3.623080 3.665550 28 C 4.403941 4.727779 3.809470 4.770807 4.657943 29 C 4.715029 5.087901 4.353908 5.125970 5.096592 30 C 4.383790 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589958 4.875659 5.919133 34 H 4.381092 2.658090 1.923804 2.480358 3.077307 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130255 5.747206 5.878397 4.951789 5.672672 37 H 8.615748 6.563343 6.822458 6.313257 7.047949 38 H 10.091256 8.353754 8.560445 8.276652 8.864353 39 H 8.625418 7.299654 6.944827 7.075912 7.213837 40 H 6.849670 5.155489 4.630787 4.613401 4.789699 41 H 4.018576 3.824974 2.724823 3.863038 3.818562 42 H 5.547998 6.136044 5.437770 6.176810 6.060451 43 H 5.032420 5.080070 4.700885 5.099366 5.350147 44 H 2.725441 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176174 46 H 6.076308 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767792 27 C 4.873461 7.239191 6.556104 10.533279 7.373754 28 C 6.128309 8.532100 7.909044 11.868541 8.753722 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874460 8.221717 7.968681 12.739382 9.100330 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759470 7.926043 7.041841 8.887187 7.135296 33 H 5.733876 7.630293 7.224155 11.294914 8.086361 34 H 2.436319 4.187176 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768500 6.907815 42 H 7.643535 10.058872 9.632880 13.936942 10.622502 43 H 6.519900 8.782622 8.670868 13.633833 9.877281 44 H 3.386218 5.145622 5.014322 9.892368 6.135863 45 H 2.552527 3.923284 3.538361 8.138932 4.486228 46 H 2.767248 4.799251 4.189988 8.574626 5.085814 47 H 2.690992 4.482877 4.394825 9.432147 5.580343 48 H 3.436270 5.707383 5.404080 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930662 6.719319 27 C 8.705465 9.614342 9.370982 8.149456 7.063857 28 C 10.088785 10.997925 10.730239 9.486773 8.425432 29 C 10.851017 11.859842 11.718469 10.529492 9.386774 30 C 10.333758 11.442482 11.463917 10.369446 9.137865 31 C 8.979625 10.112091 10.194820 9.152686 7.889557 32 H 7.905817 8.355933 8.091687 7.332447 6.823970 33 H 9.102243 10.066482 10.126407 9.223686 8.166985 34 H 5.112888 6.007114 5.854244 4.737409 3.545492 35 H 6.804305 8.074509 8.404142 7.546733 6.171445 36 H 2.932485 4.252816 5.275410 5.287546 4.290678 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676760 7.403528 6.419221 42 H 11.928306 12.926132 12.755881 11.546299 10.425419 43 H 11.064420 12.225351 12.329758 11.281037 10.016778 44 H 7.100227 8.259288 8.573397 7.796353 6.559618 45 H 5.426199 6.528700 6.830071 6.111425 4.920047 46 H 6.442878 7.429723 7.308382 6.150470 4.920318 47 H 6.778487 7.934064 8.088425 7.122526 5.810869 48 H 7.832888 8.935624 8.935809 7.822512 6.540396 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645126 5.637812 6.466837 7.232440 7.238908 33 H 3.156625 3.668858 4.082627 4.086038 3.621158 34 H 3.196446 3.611174 4.996442 5.879390 5.636559 35 H 2.764375 4.042398 5.000503 5.057351 4.104269 36 H 7.302353 8.315329 9.603056 10.032399 9.217267 37 H 8.342470 9.148842 10.519213 11.167775 10.526090 38 H 10.060713 10.637995 12.023834 12.856382 12.392933 39 H 8.154365 8.188492 9.471605 10.606729 10.588469 40 H 5.900474 6.128609 7.467403 8.477628 8.320647 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051195 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324002 3.654301 4.734721 5.439766 5.222877 47 H 4.008387 4.727612 5.639643 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495162 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005967 4.958740 0.000000 35 H 2.832797 7.123843 4.789515 3.483055 0.000000 36 H 7.857476 8.727997 8.554346 5.229404 5.206397 37 H 9.148610 8.359656 9.279002 5.640851 6.817413 38 H 11.046499 9.108825 10.906899 7.030396 8.943286 39 H 9.448905 7.389595 9.498282 5.025227 8.085041 40 H 7.131764 6.464438 7.579302 2.761450 5.629923 41 H 3.369445 5.293490 4.221881 3.170550 4.522596 42 H 3.390731 8.017062 4.853236 6.933336 6.064454 43 H 2.136240 8.028718 4.130997 6.557886 4.576311 44 H 2.806422 5.154479 2.687432 3.641699 2.564513 45 H 4.106437 4.594268 3.791859 2.555331 3.019867 46 H 4.248285 7.414985 6.252128 2.655725 3.062789 47 H 4.428776 8.594208 6.840477 3.887189 2.514401 48 H 3.065555 7.890620 5.742583 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313416 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762308 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811198 10.096619 7.340887 5.439280 42 H 11.095207 12.250922 13.927993 11.582127 9.496008 43 H 9.728921 11.173578 13.144596 11.552270 9.241169 44 H 6.036951 7.111105 9.066898 8.311500 6.116875 45 H 4.829000 5.526243 7.347005 6.683747 4.608258 46 H 5.810310 6.879192 8.455287 6.376662 4.040554 47 H 5.373040 6.965503 8.863766 7.540644 5.153426 48 H 6.703480 8.112983 9.925167 8.087679 5.702436 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495126 6.394540 6.057686 4.767559 4.406540 47 H 4.897051 6.874102 5.985670 4.912788 4.822188 48 H 3.556631 5.132394 4.544118 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584267703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000021 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2978 2771. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000081 -0.000000195 2 9 0.000000221 0.000000565 0.000000307 3 9 0.000000262 0.000000879 0.000000201 4 8 0.000000030 0.000000149 0.000000009 5 7 0.000000255 0.000000037 0.000000684 6 7 -0.000000049 -0.000000093 0.000000298 7 7 0.000000383 0.000000176 0.000000720 8 7 -0.000000164 -0.000000126 -0.000000233 9 7 -0.000000442 -0.000001283 -0.000000659 10 6 0.000000065 -0.000000252 0.000000844 11 6 -0.000000040 -0.000000035 0.000000685 12 6 0.000000179 0.000000153 0.000000308 13 6 0.000000059 0.000000266 0.000000074 14 6 0.000000026 0.000000233 -0.000000112 15 6 0.000000004 0.000000443 -0.000000309 16 6 0.000000067 -0.000000022 -0.000000117 17 6 -0.000000127 -0.000000339 -0.000000322 18 6 -0.000000071 -0.000000374 -0.000000360 19 6 -0.000000280 -0.000001171 -0.000000513 20 6 -0.000000211 -0.000000548 -0.000000408 21 6 -0.000000258 -0.000000814 -0.000000426 22 6 -0.000000353 -0.000000974 -0.000000457 23 6 -0.000000336 -0.000000935 -0.000000530 24 6 -0.000000251 -0.000000697 -0.000000516 25 6 -0.000000245 -0.000000469 -0.000000429 26 6 0.000000162 0.000000475 0.000000153 27 6 0.000000117 0.000000590 0.000000209 28 6 0.000000205 0.000000812 0.000000270 29 6 0.000000303 0.000000952 0.000000322 30 6 0.000000226 0.000000881 0.000000418 31 6 0.000000207 0.000000621 0.000000317 32 1 0.000000152 -0.000000246 0.000000724 33 1 0.000000250 0.000000356 0.000000723 34 1 -0.000000034 -0.000000001 -0.000000055 35 1 0.000000084 0.000000350 -0.000000008 36 1 -0.000000215 -0.000000485 -0.000000359 37 1 -0.000000258 -0.000000860 -0.000000349 38 1 -0.000000355 -0.000001183 -0.000000474 39 1 -0.000000247 -0.000000663 -0.000000522 40 1 -0.000000150 -0.000000338 -0.000000382 41 1 0.000000106 0.000000478 0.000000080 42 1 0.000000330 0.000001140 0.000000396 43 1 0.000000306 0.000000987 0.000000439 44 1 0.000000129 0.000000149 0.000000432 45 1 0.000000046 -0.000000086 0.000000217 46 1 -0.000000018 0.000000361 -0.000000388 47 1 -0.000000017 0.000000419 -0.000000457 48 1 0.000000062 0.000000602 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000446 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 0.000000035 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= -1.05D-11 DEPred=-7.74D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00202 0.00234 0.00310 0.00385 0.00506 Eigenvalues --- 0.00817 0.00950 0.01338 0.01484 0.01635 Eigenvalues --- 0.01795 0.01905 0.02042 0.02068 0.02072 Eigenvalues --- 0.02129 0.02140 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02262 0.02291 0.02300 0.02412 Eigenvalues --- 0.02474 0.02492 0.03114 0.04538 0.04735 Eigenvalues --- 0.04876 0.05165 0.05494 0.05560 0.05582 Eigenvalues --- 0.05720 0.06066 0.06294 0.06615 0.07166 Eigenvalues --- 0.07508 0.08465 0.08808 0.09829 0.12612 Eigenvalues --- 0.15119 0.15446 0.15784 0.15939 0.15974 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16019 Eigenvalues --- 0.16044 0.16137 0.16217 0.17079 0.18738 Eigenvalues --- 0.19316 0.19528 0.20965 0.21675 0.22047 Eigenvalues --- 0.22350 0.22573 0.23044 0.23407 0.23703 Eigenvalues --- 0.24071 0.24507 0.24636 0.24850 0.25013 Eigenvalues --- 0.25069 0.25215 0.25812 0.26170 0.27011 Eigenvalues --- 0.27437 0.28727 0.29385 0.30222 0.31341 Eigenvalues --- 0.32709 0.33656 0.34444 0.34472 0.34530 Eigenvalues --- 0.34706 0.34741 0.34846 0.34991 0.35354 Eigenvalues --- 0.35415 0.35448 0.35464 0.35498 0.35536 Eigenvalues --- 0.35732 0.35985 0.36122 0.36784 0.36863 Eigenvalues --- 0.39561 0.40682 0.41200 0.42093 0.42353 Eigenvalues --- 0.43186 0.44006 0.45318 0.45551 0.46531 Eigenvalues --- 0.46771 0.46895 0.47100 0.47495 0.47790 Eigenvalues --- 0.47975 0.48505 0.49373 0.51144 0.52554 Eigenvalues --- 0.52884 0.54136 0.54311 0.56257 0.59405 Eigenvalues --- 0.64633 0.67865 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.15988922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01573402D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15930 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.26254 0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11217 0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56874 -0.00000 0.00000 -0.00001 -0.00001 -1.56875 D15 2.56798 -0.00000 0.00000 -0.00001 -0.00001 2.56796 D16 0.52850 -0.00000 0.00000 -0.00001 -0.00001 0.52848 D17 1.53702 -0.00000 0.00000 -0.00002 -0.00002 1.53700 D18 -0.60945 -0.00000 0.00000 -0.00002 -0.00002 -0.60947 D19 -2.64893 -0.00000 0.00000 -0.00002 -0.00002 -2.64895 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 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0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.045284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977254 6.694374 2 9 0 -2.005374 10.811612 2.790466 3 9 0 2.380422 9.362855 -0.051224 4 8 0 1.084752 8.431532 4.468648 5 7 0 1.112913 11.206998 5.095352 6 7 0 2.111524 10.935102 5.962654 7 7 0 2.702806 12.624615 4.577911 8 7 0 -0.487057 7.380681 6.491409 9 7 0 3.763377 4.203126 11.978396 10 6 0 3.037985 11.809898 5.611607 11 6 0 1.483572 12.211746 4.279356 12 6 0 -0.111175 10.438716 5.109422 13 6 0 -0.054420 9.196623 4.176824 14 6 0 -1.350911 8.340592 4.375887 15 6 0 -1.363113 7.114369 3.453564 16 6 0 -1.472200 7.893359 5.806947 17 6 0 -2.182725 7.278569 8.051758 18 6 0 -0.862547 7.032627 7.771374 19 6 0 2.980400 4.686041 11.266890 20 6 0 0.125103 6.437947 8.682746 21 6 0 -0.109200 6.369089 10.064291 22 6 0 0.820798 5.793622 10.914434 23 6 0 2.016787 5.278598 10.393130 24 6 0 2.266435 5.349719 9.015739 25 6 0 1.326857 5.924560 8.174062 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182083 9.293442 1.967003 28 6 0 1.293238 9.720930 0.652483 29 6 0 0.324965 10.502234 0.040647 30 6 0 -0.793887 10.863896 0.784489 31 6 0 -0.902680 10.436145 2.097902 32 1 0 3.987973 11.865128 6.126154 33 1 0 0.841898 12.607214 3.504371 34 1 0 0.914041 7.995905 5.326338 35 1 0 -2.211647 8.972419 4.139680 36 1 0 -2.732901 7.070637 8.958193 37 1 0 -1.018934 6.784503 10.485364 38 1 0 0.632203 5.747627 11.981599 39 1 0 3.191839 4.952254 8.612755 40 1 0 1.515734 5.973379 7.107565 41 1 0 1.958469 8.684672 2.413066 42 1 0 0.446198 10.817707 -0.989491 43 1 0 -1.583709 11.472972 0.358732 44 1 0 -0.939511 11.090530 4.826716 45 1 0 -0.259669 10.114536 6.140910 46 1 0 -0.479557 6.497711 3.633358 47 1 0 -2.255043 6.509373 3.635963 48 1 0 -1.366253 7.421434 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717248 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441768 3.897761 5.612013 2.845481 0.000000 6 N 5.920269 5.198738 6.221816 3.090983 1.350320 7 N 7.628561 5.352467 5.672029 4.495774 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350310 12.703095 13.162338 9.025008 10.171307 10 C 7.203508 5.864374 6.203875 4.066304 2.082285 11 C 6.599087 4.043503 5.260651 3.805904 1.346386 12 C 4.088022 3.017383 5.830764 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499594 14 C 2.847953 3.007959 5.879386 2.439124 3.847640 15 C 3.716401 3.810748 5.599400 2.959284 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262555 17 C 1.715142 6.339956 9.530209 4.984417 5.918963 18 C 2.543650 6.355802 8.782929 4.081287 5.337500 19 C 8.190298 11.585781 12.261006 7.989886 9.170511 20 C 3.983503 7.641128 9.482816 4.759615 6.048886 21 C 4.700518 8.731553 10.839027 6.081975 7.041966 22 C 6.074956 9.958228 11.636903 6.969677 7.953093 23 C 6.765800 10.227048 11.220424 6.775630 8.001835 24 C 6.297191 9.318511 9.916051 5.618717 7.141972 25 C 4.981783 7.998133 8.977037 4.480359 6.117873 26 C 5.265521 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840135 3.617692 2.351920 4.946946 5.164067 30 C 6.926089 2.344010 3.609401 4.797782 4.726219 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985884 6.939518 6.856062 4.792244 3.124366 33 H 6.789756 3.441047 5.053234 4.292450 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225527 35 H 2.843149 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250175 10.609898 6.048349 6.842610 37 H 4.424840 8.740831 11.367639 6.583242 7.290780 38 H 6.772130 10.820244 12.685227 7.990781 8.800922 39 H 7.122531 9.759208 9.755836 5.806791 7.471003 40 H 4.925251 7.378621 7.967716 3.632100 5.621569 41 H 6.562391 4.514240 2.590502 2.247861 3.777798 42 H 8.873688 4.505365 2.595797 5.991065 6.133626 43 H 7.366600 2.555099 4.509434 5.767361 5.456929 44 H 4.157033 2.315204 6.148261 3.360971 2.073204 45 H 3.491422 3.841728 6.773303 2.726983 2.042216 46 H 4.211111 4.652776 5.474000 2.623821 5.181773 47 H 3.465802 4.391635 6.574591 3.942371 5.961596 48 H 4.611161 3.471377 4.882538 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429272 0.000000 9 N 9.178086 11.261149 7.633484 0.000000 10 C 1.321678 1.358174 5.728693 9.946114 0.000000 11 C 2.204004 1.321411 5.667075 11.340666 2.086282 12 C 2.432035 3.602659 3.376795 10.053732 3.471244 13 C 3.301941 4.417499 2.973570 10.018738 4.295437 14 C 4.608445 5.901380 2.478528 10.053492 5.729353 15 C 5.741658 6.939645 3.172838 10.364797 6.787843 16 C 4.703139 6.428529 1.304543 8.894710 5.976554 17 C 6.014580 8.032201 2.306601 7.760990 7.330968 18 C 5.229328 7.360725 1.378566 6.863256 6.534604 19 C 8.242610 10.384626 6.487647 1.162970 9.095871 20 C 5.618646 7.859332 2.462813 5.393771 6.839199 21 C 6.527137 8.782902 3.732504 4.832395 7.702829 22 C 7.254027 9.505574 4.877744 3.510052 8.320545 23 C 7.185689 9.394220 5.090326 2.592351 8.158657 24 C 6.367246 8.532810 4.251913 3.511816 7.342841 25 C 5.532771 7.727630 2.870870 4.834555 6.643142 26 C 4.040231 4.387076 4.430798 11.355586 4.673329 27 C 4.418612 4.497350 5.187960 11.523991 4.802089 28 C 5.508332 5.082053 6.537528 12.838383 5.656928 29 C 6.200752 5.544853 7.212198 13.928794 6.332934 30 C 5.938003 5.451335 6.692971 13.799930 6.235321 31 C 4.926529 4.892788 5.367634 12.579617 5.455470 32 H 2.100653 2.150704 6.345830 9.643934 1.081798 33 H 3.232811 2.148434 6.164832 12.287100 3.146260 34 H 3.236934 5.018444 1.923269 8.170298 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883008 8.920788 3.350368 7.716597 8.183114 37 H 6.890729 9.102542 4.073083 5.635881 8.091149 38 H 8.082450 10.314794 5.836249 3.491381 9.116782 39 H 6.632088 8.682410 4.891998 3.495052 7.487179 40 H 5.126840 7.214377 2.524147 5.648954 6.214507 41 H 4.205643 4.556726 4.930910 10.716226 4.600332 42 H 7.149784 6.273210 8.285407 14.930588 7.160747 43 H 6.734092 6.123885 7.453805 14.712531 7.004732 44 H 3.259345 3.960025 4.091319 10.986356 4.117526 45 H 2.515485 4.185657 2.765595 9.230705 3.745522 46 H 5.641787 6.968398 2.991346 9.638842 6.671274 47 H 6.638334 7.928665 3.469658 10.542122 7.746927 48 H 6.090854 6.953588 4.180228 11.327960 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386281 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969473 2.523073 1.504214 2.481358 17 C 7.211726 4.789070 4.819100 3.915589 4.673555 18 C 6.672460 4.387708 4.272790 3.671321 4.347497 19 C 10.377974 8.975829 8.934457 8.921991 9.263420 20 C 7.387289 5.369416 5.286384 4.934340 5.478749 21 C 8.374905 6.411910 6.531479 6.147082 6.769746 22 C 9.255043 7.492905 7.598803 7.345472 7.885329 23 C 9.259108 7.685870 7.634349 7.544826 7.934189 24 C 8.374581 6.841800 6.603040 6.599904 6.872074 25 C 7.397431 5.642477 5.347170 5.237726 5.561896 26 C 3.316194 2.517892 1.524981 2.537841 2.998738 27 C 3.735555 3.585940 2.534092 3.623079 3.665548 28 C 4.403930 4.727780 3.809470 4.770807 4.657941 29 C 4.715024 5.087901 4.353908 5.125969 5.096591 30 C 4.383791 4.399082 3.851565 4.424419 4.637557 31 C 3.688590 3.113798 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632455 7.638493 33 H 1.081084 2.861280 3.589946 4.875655 5.919122 34 H 4.381078 2.658090 1.923804 2.480357 3.077307 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130262 5.747211 5.878398 4.951788 5.672669 37 H 8.615801 6.563387 6.822484 6.313266 7.047942 38 H 10.091294 8.353786 8.560464 8.276658 8.864348 39 H 8.625355 7.299624 6.944808 7.075907 7.213847 40 H 6.849600 5.155448 4.630759 4.613395 4.789713 41 H 4.018559 3.824976 2.724823 3.863037 3.818560 42 H 5.547994 6.136044 5.437770 6.176810 6.060450 43 H 5.032424 5.080069 4.700885 5.099366 5.350146 44 H 2.725447 1.091295 2.189207 2.816851 4.227865 45 H 3.301902 1.091380 2.177688 2.730016 4.176173 46 H 6.076297 4.224452 2.785717 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722939 3.029348 2.503056 3.718134 1.402963 22 C 5.979394 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270924 1.429381 2.801423 24 C 5.544713 4.944163 3.764459 2.453140 2.424959 25 C 4.161024 3.763703 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299709 6.767794 27 C 4.873461 7.239191 6.556105 10.533279 7.373755 28 C 6.128308 8.532100 7.909045 11.868541 8.753722 29 C 6.579228 8.992131 8.556430 12.919286 9.552186 30 C 5.874461 8.221718 7.968682 12.739383 9.100332 31 C 4.532894 6.859825 6.616179 11.498362 7.771879 32 H 6.759462 7.926033 7.041829 8.887163 7.135281 33 H 5.733876 7.630304 7.224158 11.294905 8.086361 34 H 2.436317 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829348 2.742435 2.729793 4.583558 2.162950 38 H 6.867242 5.070627 4.648817 2.674286 3.408243 39 H 6.186753 5.883230 4.633996 2.675819 3.408380 40 H 3.782285 4.034057 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276850 9.768500 6.907815 42 H 7.643535 10.058873 9.632881 13.936943 10.622503 43 H 6.519901 8.782624 8.670870 13.633834 9.877284 44 H 3.386224 5.145632 5.014330 9.892372 6.135870 45 H 2.552526 3.923289 3.538366 8.138936 4.486234 46 H 2.767248 4.799248 4.189987 8.574629 5.085815 47 H 2.690991 4.482872 4.394822 9.432150 5.580342 48 H 3.436270 5.707381 5.404079 10.242601 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040305 9.082607 9.038868 7.930651 6.719307 27 C 8.705477 9.614352 9.370982 8.149444 7.063844 28 C 10.088797 10.997935 10.730240 9.486762 8.425420 29 C 10.851029 11.859853 11.718470 10.529482 9.386763 30 C 10.333771 11.442494 11.463919 10.369436 9.137854 31 C 8.979639 10.112102 10.194821 9.152676 7.889547 32 H 7.905833 8.355944 8.091665 7.332390 6.823915 33 H 9.102272 10.066504 10.126400 9.223650 8.166949 34 H 5.112901 6.007125 5.854245 4.737399 3.545478 35 H 6.804310 8.074513 8.404142 7.546730 6.171442 36 H 2.932479 4.252813 5.275413 5.287554 4.290686 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257024 9.051283 8.676760 7.403516 6.419208 42 H 11.928318 12.926143 12.755882 11.546288 10.425408 43 H 11.064433 12.225363 12.329760 11.281028 10.016768 44 H 7.100255 8.259311 8.573402 7.796340 6.559603 45 H 5.426227 6.528724 6.830075 6.111410 4.920028 46 H 6.442873 7.429719 7.308385 6.150479 4.920328 47 H 6.778476 7.934055 8.088426 7.122538 5.810882 48 H 7.832885 8.935622 8.935812 7.822518 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645137 5.637829 6.466858 7.232461 7.238925 33 H 3.156607 3.668830 4.082598 4.086018 3.621148 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603055 10.032399 9.217268 37 H 8.342494 9.148865 10.519235 11.167798 10.526114 38 H 10.060731 10.638012 12.023851 12.856400 12.392951 39 H 8.154345 8.188471 9.471584 10.606709 10.588450 40 H 5.900448 6.128582 7.467378 8.477606 8.320625 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654298 4.734719 5.439764 5.222876 47 H 4.008386 4.727610 5.639641 5.960342 5.406270 48 H 2.666760 3.192205 3.928294 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495174 0.000000 33 H 3.120136 4.161997 0.000000 34 H 4.435994 5.005962 4.958723 0.000000 35 H 2.832798 7.123842 4.789519 3.483053 0.000000 36 H 7.857477 8.727986 8.554359 5.229404 5.206395 37 H 9.148635 8.359700 9.279059 5.640872 6.817423 38 H 11.046517 9.108856 10.906939 7.030412 8.943292 39 H 9.448886 7.389509 9.498222 5.025208 8.085035 40 H 7.131741 6.464352 7.579237 2.761416 5.629916 41 H 3.369445 5.293506 4.221850 3.170550 4.522595 42 H 3.390731 8.017086 4.853216 6.933335 6.064455 43 H 2.136241 8.028734 4.130995 6.557885 4.576312 44 H 2.806421 5.154478 2.687443 3.641700 2.564515 45 H 4.106435 4.594263 3.791864 2.555332 3.019863 46 H 4.248284 7.414986 6.252112 2.655727 3.062789 47 H 4.428776 8.594208 6.840470 3.887189 2.514401 48 H 3.065555 7.890626 5.742571 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313397 0.000000 38 H 4.713307 2.457659 0.000000 39 H 6.301541 4.959275 4.305051 0.000000 40 H 4.762320 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811219 10.096636 7.340865 5.439251 42 H 11.095207 12.250945 13.928011 11.582108 9.495986 43 H 9.728922 11.173602 13.144614 11.552252 9.241148 44 H 6.036960 7.111151 9.066932 8.311473 6.116840 45 H 4.829004 5.526291 7.347039 6.683718 4.608217 46 H 5.810307 6.879184 8.455281 6.376675 4.040573 47 H 5.373035 6.965484 8.863752 7.540663 5.153452 48 H 6.703477 8.112979 9.925164 8.087687 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567437 7.199675 6.085393 1.772528 0.000000 46 H 3.495123 6.394538 6.057685 4.767562 4.406540 47 H 4.897049 6.874101 5.985670 4.912791 4.822186 48 H 3.556630 5.132392 4.544117 4.416971 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586332638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000026 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1158. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000061 -0.000000077 -0.000000135 2 9 0.000000150 0.000000574 0.000000325 3 9 0.000000205 0.000000908 0.000000223 4 8 0.000000078 0.000000134 -0.000000225 5 7 0.000000060 -0.000000046 0.000000328 6 7 0.000000139 -0.000000067 0.000000788 7 7 -0.000000007 0.000000098 0.000000933 8 7 -0.000000095 -0.000000080 -0.000000306 9 7 -0.000000462 -0.000001244 -0.000000685 10 6 0.000000239 -0.000000275 0.000000401 11 6 0.000000348 0.000000291 0.000000751 12 6 0.000000121 0.000000002 0.000000301 13 6 0.000000112 0.000000337 0.000000138 14 6 0.000000061 0.000000149 -0.000000103 15 6 0.000000008 0.000000425 -0.000000269 16 6 -0.000000023 -0.000000054 -0.000000216 17 6 -0.000000200 -0.000000351 -0.000000368 18 6 -0.000000190 -0.000000366 -0.000000160 19 6 -0.000000267 -0.000001237 -0.000000495 20 6 -0.000000188 -0.000000560 -0.000000348 21 6 -0.000000263 -0.000000757 -0.000000457 22 6 -0.000000285 -0.000000983 -0.000000497 23 6 -0.000000393 -0.000000885 -0.000000502 24 6 -0.000000321 -0.000000674 -0.000000578 25 6 -0.000000192 -0.000000571 -0.000000395 26 6 0.000000192 0.000000509 0.000000229 27 6 0.000000213 0.000000555 0.000000130 28 6 0.000000188 0.000000810 0.000000227 29 6 0.000000316 0.000000972 0.000000365 30 6 0.000000293 0.000000861 0.000000360 31 6 0.000000135 0.000000680 0.000000203 32 1 0.000000084 -0.000000270 0.000000713 33 1 0.000000238 0.000000307 0.000000743 34 1 -0.000000039 -0.000000081 0.000000136 35 1 0.000000056 0.000000375 -0.000000019 36 1 -0.000000153 -0.000000527 -0.000000359 37 1 -0.000000251 -0.000000802 -0.000000348 38 1 -0.000000338 -0.000001156 -0.000000461 39 1 -0.000000250 -0.000000698 -0.000000517 40 1 -0.000000169 -0.000000350 -0.000000437 41 1 0.000000114 0.000000472 0.000000103 42 1 0.000000332 0.000001119 0.000000430 43 1 0.000000300 0.000000974 0.000000463 44 1 0.000000118 0.000000178 0.000000362 45 1 0.000000001 -0.000000059 0.000000330 46 1 -0.000000008 0.000000373 -0.000000389 47 1 -0.000000016 0.000000435 -0.000000446 48 1 0.000000070 0.000000631 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001244 RMS 0.000000447 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 0.000000041 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= 3.05D-11 DEPred=-1.05D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00224 0.00245 0.00297 0.00391 0.00448 Eigenvalues --- 0.00815 0.00953 0.01338 0.01479 0.01634 Eigenvalues --- 0.01795 0.01906 0.02042 0.02068 0.02071 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02263 0.02290 0.02299 0.02412 Eigenvalues --- 0.02475 0.02492 0.03120 0.04535 0.04735 Eigenvalues --- 0.04839 0.05163 0.05492 0.05560 0.05586 Eigenvalues --- 0.05754 0.06096 0.06286 0.06617 0.07261 Eigenvalues --- 0.07502 0.08466 0.08785 0.09832 0.12589 Eigenvalues --- 0.15117 0.15431 0.15790 0.15936 0.15957 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16019 Eigenvalues --- 0.16042 0.16141 0.16202 0.17078 0.18766 Eigenvalues --- 0.19291 0.19416 0.20933 0.21677 0.22045 Eigenvalues --- 0.22401 0.22606 0.23044 0.23404 0.23703 Eigenvalues --- 0.24073 0.24485 0.24630 0.24849 0.25009 Eigenvalues --- 0.25070 0.25216 0.25809 0.26129 0.27000 Eigenvalues --- 0.27445 0.28773 0.29384 0.30218 0.31371 Eigenvalues --- 0.32712 0.33638 0.34443 0.34469 0.34529 Eigenvalues --- 0.34713 0.34722 0.34832 0.34983 0.35354 Eigenvalues --- 0.35415 0.35450 0.35464 0.35500 0.35536 Eigenvalues --- 0.35735 0.35986 0.36123 0.36719 0.36858 Eigenvalues --- 0.39579 0.40633 0.41193 0.42102 0.42350 Eigenvalues --- 0.43166 0.44051 0.45268 0.45513 0.46546 Eigenvalues --- 0.46775 0.46931 0.47066 0.47490 0.47785 Eigenvalues --- 0.47980 0.48527 0.49282 0.51134 0.52455 Eigenvalues --- 0.53049 0.54162 0.54390 0.56314 0.59363 Eigenvalues --- 0.64608 0.67756 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.98039562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24011061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.223556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977248 6.694370 2 9 0 -2.005373 10.811607 2.790466 3 9 0 2.380432 9.362866 -0.051219 4 8 0 1.084755 8.431529 4.468648 5 7 0 1.112907 11.207000 5.095353 6 7 0 2.111530 10.935099 5.962641 7 7 0 2.702784 12.624639 4.577917 8 7 0 -0.487056 7.380676 6.491406 9 7 0 3.763372 4.203120 11.978397 10 6 0 3.037980 11.809907 5.611596 11 6 0 1.483550 12.211764 4.279369 12 6 0 -0.111176 10.438711 5.109426 13 6 0 -0.054418 9.196620 4.176825 14 6 0 -1.350908 8.340587 4.375885 15 6 0 -1.363106 7.114365 3.453560 16 6 0 -1.472199 7.893353 5.806944 17 6 0 -2.182725 7.278564 8.051756 18 6 0 -0.862546 7.032624 7.771372 19 6 0 2.980396 4.686036 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109182 6.369126 10.064295 22 6 0 0.820814 5.793659 10.914438 23 6 0 2.016784 5.278594 10.393130 24 6 0 2.266415 5.349677 9.015734 25 6 0 1.326838 5.924519 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182090 9.293446 1.967007 28 6 0 1.293245 9.720938 0.652487 29 6 0 0.324971 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436144 2.097904 32 1 0 3.987973 11.865138 6.126134 33 1 0 0.841865 12.607238 3.504396 34 1 0 0.914044 7.995902 5.326338 35 1 0 -2.211645 8.972413 4.139676 36 1 0 -2.732900 7.070630 8.958190 37 1 0 -1.018901 6.784574 10.485370 38 1 0 0.632234 5.747694 11.981608 39 1 0 3.191804 4.952180 8.612747 40 1 0 1.515701 5.973309 7.107555 41 1 0 1.958476 8.684678 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583706 11.472972 0.358735 44 1 0 -0.939516 11.090521 4.826720 45 1 0 -0.259668 10.114530 6.140913 46 1 0 -0.479549 6.497708 3.633355 47 1 0 -2.255035 6.509367 3.635956 48 1 0 -1.366244 7.421430 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441767 3.897757 5.612009 2.845486 0.000000 6 N 5.920276 5.198734 6.221795 3.090978 1.350321 7 N 7.628559 5.352458 5.672034 4.495790 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376026 9 N 9.350309 12.703094 13.162339 9.025008 10.171312 10 C 7.203513 5.864366 6.203858 4.066308 2.082285 11 C 6.599081 4.043496 5.260666 3.805922 1.346386 12 C 4.088019 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716403 3.810748 5.599402 2.959282 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715143 6.339953 9.530210 4.984417 5.918963 18 C 2.543650 6.355799 8.782930 4.081286 5.337500 19 C 8.190296 11.585779 12.261007 7.989886 9.170516 20 C 3.983503 7.641126 9.482816 4.759614 6.048887 21 C 4.700519 8.731538 10.839016 6.081962 7.041940 22 C 6.074956 9.958215 11.636893 6.969665 7.953071 23 C 6.765799 10.227046 11.220425 6.775630 8.001839 24 C 6.297188 9.318520 9.916064 5.618729 7.142003 25 C 4.981780 7.998143 8.977050 4.480374 6.117907 26 C 5.265521 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688279 29 C 7.840135 3.617692 2.351920 4.946946 5.164062 30 C 6.926088 2.344010 3.609401 4.797782 4.726214 31 C 5.605756 1.355196 4.068102 3.686298 3.693440 32 H 7.985892 6.939511 6.856036 4.792244 3.124365 33 H 6.789743 3.441039 5.053270 4.292473 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225532 35 H 2.843150 2.290316 6.229222 3.356639 4.118173 36 H 2.449580 7.250174 10.609899 6.048349 6.842609 37 H 4.424842 8.740804 11.367618 6.583219 7.290730 38 H 6.772132 10.820225 12.685211 7.990764 8.800885 39 H 7.122528 9.759226 9.755859 5.806813 7.471054 40 H 4.925247 7.378642 7.967742 3.632134 5.621630 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366598 2.555098 4.509434 5.767361 5.456924 44 H 4.157025 2.315205 6.148262 3.360971 2.073203 45 H 3.491421 3.841731 6.773302 2.726983 2.042217 46 H 4.211113 4.652776 5.474003 2.623819 5.181774 47 H 3.465806 4.391635 6.574592 3.942370 5.961596 48 H 4.611163 3.471377 4.882539 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434655 6.429281 0.000000 9 N 9.178096 11.261169 7.633483 0.000000 10 C 1.321678 1.358174 5.728703 9.946133 0.000000 11 C 2.204004 1.321411 5.667080 11.340679 2.086282 12 C 2.432036 3.602659 3.376793 10.053730 3.471245 13 C 3.301936 4.417505 2.973569 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939651 3.172838 10.364795 6.787842 16 C 4.703145 6.428534 1.304543 8.894709 5.976561 17 C 6.014589 8.032201 2.306602 7.760988 7.330976 18 C 5.229335 7.360730 1.378566 6.863255 6.534613 19 C 8.242620 10.384645 6.487646 1.162970 9.095890 20 C 5.618653 7.859341 2.462813 5.393771 6.839210 21 C 6.527116 8.782877 3.732500 4.832395 7.702809 22 C 7.254010 9.505556 4.877741 3.510052 8.320529 23 C 7.185699 9.394236 5.090325 2.592351 8.158674 24 C 6.367284 8.532860 4.251916 3.511815 7.342891 25 C 5.532812 7.727680 2.870873 4.834555 6.643192 26 C 4.040219 4.387077 4.430798 11.355585 4.673320 27 C 4.418594 4.497355 5.187960 11.523991 4.802076 28 C 5.508313 5.082055 6.537528 12.838383 5.656912 29 C 6.200735 5.544849 7.212197 13.928793 6.332917 30 C 5.937990 5.451327 6.692970 13.799930 6.235307 31 C 4.926519 4.892783 5.367633 12.579616 5.455460 32 H 2.100652 2.150704 6.345841 9.643959 1.081798 33 H 3.232811 2.148434 6.164836 12.287111 3.146260 34 H 3.236933 5.018459 1.923270 8.170296 4.374828 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883018 8.920788 3.350368 7.716593 8.183123 37 H 6.890685 9.102488 4.073075 5.635882 8.091102 38 H 8.082416 10.314755 5.836245 3.491381 9.116748 39 H 6.632147 8.682489 4.892002 3.495051 7.487255 40 H 5.126910 7.214460 2.524155 5.648955 6.214589 41 H 4.205625 4.556737 4.930911 10.716226 4.600322 42 H 7.149766 6.273205 8.285407 14.930588 7.160728 43 H 6.734081 6.123874 7.453804 14.712530 7.004717 44 H 3.259348 3.960021 4.091314 10.986351 4.117526 45 H 2.515491 4.185657 2.765593 9.230700 3.745526 46 H 5.641782 6.968409 2.991345 9.638840 6.671275 47 H 6.638333 7.928670 3.469658 10.542121 7.746928 48 H 6.090847 6.953592 4.180228 11.327958 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545023 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969472 2.523073 1.504214 2.481358 17 C 7.211721 4.789065 4.819099 3.915589 4.673558 18 C 6.672461 4.387703 4.272788 3.671321 4.347498 19 C 10.377985 8.975826 8.934455 8.921989 9.263419 20 C 7.387292 5.369411 5.286382 4.934339 5.478749 21 C 8.374878 6.411884 6.531464 6.147077 6.769751 22 C 9.255022 7.492882 7.598790 7.345468 7.885333 23 C 9.259117 7.685867 7.634347 7.544825 7.934188 24 C 8.374620 6.841816 6.603050 6.599906 6.872068 25 C 7.397472 5.642497 5.347183 5.237730 5.561890 26 C 3.316201 2.517892 1.524981 2.537841 2.998739 27 C 3.735569 3.585940 2.534092 3.623080 3.665550 28 C 4.403942 4.727779 3.809470 4.770807 4.657943 29 C 4.715030 5.087901 4.353908 5.125970 5.096592 30 C 4.383790 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221276 6.632456 7.638491 33 H 1.081084 2.861279 3.589958 4.875659 5.919133 34 H 4.381093 2.658090 1.923804 2.480358 3.077307 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130257 5.747208 5.878397 4.951789 5.672672 37 H 8.615746 6.563342 6.822458 6.313257 7.047949 38 H 10.091254 8.353753 8.560445 8.276652 8.864354 39 H 8.625419 7.299654 6.944827 7.075912 7.213838 40 H 6.849671 5.155489 4.630787 4.613402 4.789700 41 H 4.018577 3.824974 2.724823 3.863038 3.818562 42 H 5.547999 6.136045 5.437770 6.176810 6.060451 43 H 5.032420 5.080070 4.700885 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076308 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767792 27 C 4.873461 7.239192 6.556104 10.533279 7.373755 28 C 6.128309 8.532100 7.909044 11.868541 8.753722 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874460 8.221717 7.968680 12.739382 9.100330 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759470 7.926045 7.041842 8.887187 7.135297 33 H 5.733876 7.630294 7.224155 11.294914 8.086361 34 H 2.436319 4.187177 3.172123 7.107403 3.783533 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408380 40 H 3.782288 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768501 6.907815 42 H 7.643535 10.058872 9.632880 13.936943 10.622502 43 H 6.519900 8.782622 8.670868 13.633833 9.877281 44 H 3.386218 5.145623 5.014322 9.892367 6.135862 45 H 2.552527 3.923285 3.538361 8.138931 4.486228 46 H 2.767248 4.799250 4.189988 8.574627 5.085815 47 H 2.690992 4.482876 4.394825 9.432149 5.580344 48 H 3.436270 5.707383 5.404080 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930662 6.719319 27 C 8.705464 9.614342 9.370982 8.149456 7.063857 28 C 10.088785 10.997925 10.730240 9.486774 8.425433 29 C 10.851016 11.859841 11.718469 10.529493 9.386775 30 C 10.333758 11.442482 11.463917 10.369446 9.137865 31 C 8.979625 10.112090 10.194820 9.152686 7.889558 32 H 7.905817 8.355933 8.091687 7.332447 6.823970 33 H 9.102242 10.066481 10.126407 9.223686 8.166986 34 H 5.112888 6.007114 5.854244 4.737410 3.545493 35 H 6.804305 8.074509 8.404141 7.546733 6.171446 36 H 2.932485 4.252816 5.275409 5.287545 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676760 7.403529 6.419222 42 H 11.928306 12.926132 12.755882 11.546299 10.425420 43 H 11.064419 12.225351 12.329758 11.281038 10.016778 44 H 7.100226 8.259287 8.573396 7.796353 6.559618 45 H 5.426198 6.528699 6.830070 6.111425 4.920047 46 H 6.442879 7.429724 7.308383 6.150471 4.920319 47 H 6.778487 7.934065 8.088426 7.122527 5.810870 48 H 7.832888 8.935624 8.935810 7.822513 6.540396 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645125 5.637811 6.466836 7.232439 7.238907 33 H 3.156626 3.668860 4.082629 4.086040 3.621159 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057350 4.104269 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342469 9.148842 10.519212 11.167774 10.526089 38 H 10.060713 10.637995 12.023834 12.856382 12.392932 39 H 8.154365 8.188493 9.471606 10.606730 10.588470 40 H 5.900474 6.128609 7.467404 8.477629 8.320648 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051195 45 H 3.462574 4.491585 5.717454 6.140466 5.434905 46 H 3.324002 3.654301 4.734721 5.439766 5.222877 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192206 3.928296 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495161 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005967 4.958741 0.000000 35 H 2.832797 7.123843 4.789515 3.483055 0.000000 36 H 7.857476 8.728000 8.554346 5.229405 5.206397 37 H 9.148609 8.359656 9.279001 5.640850 6.817412 38 H 11.046498 9.108824 10.906897 7.030396 8.943285 39 H 9.448906 7.389595 9.498283 5.025228 8.085041 40 H 7.131764 6.464439 7.579303 2.761450 5.629924 41 H 3.369445 5.293489 4.221883 3.170550 4.522596 42 H 3.390731 8.017061 4.853238 6.933336 6.064454 43 H 2.136240 8.028717 4.130997 6.557886 4.576311 44 H 2.806422 5.154479 2.687431 3.641699 2.564513 45 H 4.106436 4.594269 3.791858 2.555331 3.019867 46 H 4.248285 7.414985 6.252130 2.655725 3.062789 47 H 4.428776 8.594208 6.840477 3.887189 2.514401 48 H 3.065555 7.890620 5.742584 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811198 10.096619 7.340888 5.439281 42 H 11.095207 12.250921 13.927993 11.582128 9.496008 43 H 9.728921 11.173577 13.144595 11.552270 9.241169 44 H 6.036952 7.111103 9.066896 8.311500 6.116875 45 H 4.829001 5.526241 7.347003 6.683747 4.608258 46 H 5.810309 6.879193 8.455288 6.376663 4.040555 47 H 5.373039 6.965503 8.863767 7.540645 5.153427 48 H 6.703480 8.112983 9.925168 8.087680 5.702437 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495126 6.394540 6.057686 4.767559 4.406540 47 H 4.897051 6.874102 5.985670 4.912788 4.822188 48 H 3.556631 5.132393 4.544118 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584087666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000027 0.000004 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2402 2222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1333 709. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000038 -0.000000108 -0.000000152 2 9 0.000000207 0.000000567 0.000000318 3 9 0.000000250 0.000000884 0.000000212 4 8 0.000000072 0.000000153 -0.000000038 5 7 0.000000061 -0.000000004 0.000000639 6 7 0.000000073 -0.000000136 0.000000441 7 7 0.000000348 0.000000019 0.000000876 8 7 -0.000000080 -0.000000122 -0.000000315 9 7 -0.000000431 -0.000001290 -0.000000649 10 6 0.000000103 -0.000000071 0.000000651 11 6 0.000000159 0.000000103 0.000000643 12 6 0.000000137 0.000000096 0.000000283 13 6 0.000000045 0.000000244 0.000000086 14 6 0.000000048 0.000000209 -0.000000106 15 6 -0.000000005 0.000000448 -0.000000300 16 6 -0.000000037 0.000000010 -0.000000148 17 6 -0.000000186 -0.000000308 -0.000000350 18 6 -0.000000156 -0.000000390 -0.000000254 19 6 -0.000000368 -0.000001118 -0.000000592 20 6 -0.000000186 -0.000000549 -0.000000405 21 6 -0.000000269 -0.000000821 -0.000000388 22 6 -0.000000306 -0.000000989 -0.000000479 23 6 -0.000000289 -0.000000965 -0.000000484 24 6 -0.000000244 -0.000000714 -0.000000443 25 6 -0.000000218 -0.000000469 -0.000000444 26 6 0.000000154 0.000000480 0.000000163 27 6 0.000000156 0.000000581 0.000000175 28 6 0.000000185 0.000000833 0.000000245 29 6 0.000000313 0.000000939 0.000000346 30 6 0.000000251 0.000000872 0.000000405 31 6 0.000000179 0.000000651 0.000000278 32 1 0.000000098 -0.000000271 0.000000718 33 1 0.000000209 0.000000351 0.000000714 34 1 -0.000000052 -0.000000017 -0.000000006 35 1 0.000000087 0.000000362 -0.000000007 36 1 -0.000000202 -0.000000478 -0.000000380 37 1 -0.000000249 -0.000000855 -0.000000352 38 1 -0.000000355 -0.000001169 -0.000000486 39 1 -0.000000261 -0.000000667 -0.000000531 40 1 -0.000000154 -0.000000349 -0.000000400 41 1 0.000000107 0.000000473 0.000000093 42 1 0.000000328 0.000001138 0.000000406 43 1 0.000000306 0.000000984 0.000000442 44 1 0.000000120 0.000000169 0.000000428 45 1 0.000000052 -0.000000093 0.000000247 46 1 -0.000000011 0.000000359 -0.000000387 47 1 -0.000000014 0.000000420 -0.000000459 48 1 0.000000063 0.000000606 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000021 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= -3.41D-11 DEPred=-1.22D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00216 0.00231 0.00307 0.00388 0.00485 Eigenvalues --- 0.00816 0.00951 0.01341 0.01480 0.01633 Eigenvalues --- 0.01795 0.01905 0.02042 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02197 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02263 0.02291 0.02300 0.02412 Eigenvalues --- 0.02475 0.02492 0.03118 0.04535 0.04729 Eigenvalues --- 0.04846 0.05163 0.05494 0.05562 0.05585 Eigenvalues --- 0.05736 0.06085 0.06296 0.06631 0.07184 Eigenvalues --- 0.07492 0.08466 0.08795 0.09831 0.12606 Eigenvalues --- 0.15137 0.15470 0.15795 0.15938 0.15967 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16019 Eigenvalues --- 0.16045 0.16143 0.16206 0.17080 0.18765 Eigenvalues --- 0.19324 0.19491 0.20962 0.21714 0.22045 Eigenvalues --- 0.22417 0.22591 0.23045 0.23407 0.23705 Eigenvalues --- 0.24073 0.24496 0.24652 0.24850 0.25011 Eigenvalues --- 0.25069 0.25213 0.25813 0.26141 0.27015 Eigenvalues --- 0.27454 0.28782 0.29387 0.30226 0.31393 Eigenvalues --- 0.32687 0.33691 0.34442 0.34467 0.34527 Eigenvalues --- 0.34689 0.34715 0.34830 0.34979 0.35354 Eigenvalues --- 0.35415 0.35448 0.35463 0.35499 0.35536 Eigenvalues --- 0.35731 0.35985 0.36131 0.36668 0.36871 Eigenvalues --- 0.39558 0.40655 0.41183 0.42093 0.42355 Eigenvalues --- 0.43150 0.44060 0.45282 0.45528 0.46533 Eigenvalues --- 0.46770 0.46932 0.47077 0.47505 0.47809 Eigenvalues --- 0.47992 0.48567 0.49194 0.51154 0.52488 Eigenvalues --- 0.53035 0.54140 0.54416 0.56346 0.59346 Eigenvalues --- 0.64714 0.67491 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-9.19351291D-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= 2.16216034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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=-5.099000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977251 6.694373 2 9 0 -2.005374 10.811610 2.790466 3 9 0 2.380426 9.362860 -0.051222 4 8 0 1.084752 8.431531 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111525 10.935100 5.962651 7 7 0 2.702800 12.624621 4.577915 8 7 0 -0.487057 7.380680 6.491408 9 7 0 3.763377 4.203126 11.978396 10 6 0 3.037983 11.809899 5.611605 11 6 0 1.483566 12.211750 4.279361 12 6 0 -0.111176 10.438714 5.109423 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350910 8.340591 4.375886 15 6 0 -1.363112 7.114368 3.453562 16 6 0 -1.472200 7.893357 5.806946 17 6 0 -2.182725 7.278567 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980400 4.686041 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109193 6.369102 10.064292 22 6 0 0.820804 5.793636 10.914435 23 6 0 2.016787 5.278598 10.393129 24 6 0 2.266429 5.349706 9.015737 25 6 0 1.326851 5.924547 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182085 9.293444 1.967005 28 6 0 1.293241 9.720933 0.652484 29 6 0 0.324968 10.502237 0.040649 30 6 0 -0.793886 10.863896 0.784489 31 6 0 -0.902679 10.436144 2.097902 32 1 0 3.987973 11.865128 6.126150 33 1 0 0.841890 12.607220 3.504379 34 1 0 0.914041 7.995904 5.326339 35 1 0 -2.211647 8.972417 4.139678 36 1 0 -2.732901 7.070634 8.958192 37 1 0 -1.018922 6.784528 10.485366 38 1 0 0.632215 5.747651 11.981602 39 1 0 3.191828 4.952230 8.612752 40 1 0 1.515722 5.973355 7.107561 41 1 0 1.958472 8.684674 2.413067 42 1 0 0.446201 10.817710 -0.989489 43 1 0 -1.583708 11.472972 0.358733 44 1 0 -0.939513 11.090527 4.826716 45 1 0 -0.259671 10.114534 6.140911 46 1 0 -0.479555 6.497710 3.633356 47 1 0 -2.255041 6.509371 3.635960 48 1 0 -1.366251 7.421433 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441767 3.897761 5.612011 2.845483 0.000000 6 N 5.920270 5.198738 6.221810 3.090982 1.350321 7 N 7.628560 5.352466 5.672029 4.495778 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350310 12.703094 13.162336 9.025007 10.171306 10 C 7.203508 5.864373 6.203869 4.066305 2.082285 11 C 6.599085 4.043502 5.260654 3.805909 1.346386 12 C 4.088022 3.017384 5.830763 2.422730 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847640 15 C 3.716402 3.810747 5.599402 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262555 17 C 1.715142 6.339955 9.530210 4.984417 5.918962 18 C 2.543650 6.355801 8.782929 4.081287 5.337499 19 C 8.190298 11.585780 12.261005 7.989885 9.170510 20 C 3.983503 7.641127 9.482815 4.759614 6.048884 21 C 4.700519 8.731548 10.839023 6.081970 7.041955 22 C 6.074956 9.958224 11.636898 6.969672 7.953083 23 C 6.765800 10.227047 11.220423 6.775629 8.001834 24 C 6.297190 9.318513 9.916054 5.618720 7.141980 25 C 4.981782 7.998136 8.977041 4.480363 6.117883 26 C 5.265522 2.375785 3.626384 2.357951 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688282 29 C 7.840136 3.617692 2.351920 4.946946 5.164066 30 C 6.926089 2.344010 3.609401 4.797782 4.726218 31 C 5.605757 1.355196 4.068102 3.686298 3.693444 32 H 7.985885 6.939517 6.856054 4.792243 3.124366 33 H 6.789753 3.441047 5.053243 4.292456 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225527 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250175 10.609898 6.048349 6.842609 37 H 4.424841 8.740822 11.367632 6.583234 7.290761 38 H 6.772131 10.820238 12.685221 7.990775 8.800907 39 H 7.122530 9.759214 9.755843 5.806797 7.471018 40 H 4.925250 7.378627 7.967724 3.632110 5.621588 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133624 43 H 7.366600 2.555099 4.509434 5.767361 5.456928 44 H 4.157032 2.315205 6.148260 3.360971 2.073204 45 H 3.491421 3.841728 6.773303 2.726983 2.042216 46 H 4.211112 4.652775 5.474001 2.623820 5.181773 47 H 3.465803 4.391635 6.574592 3.942371 5.961596 48 H 4.611162 3.471376 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429273 0.000000 9 N 9.178086 11.261150 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946115 0.000000 11 C 2.204004 1.321411 5.667075 11.340667 2.086282 12 C 2.432036 3.602659 3.376794 10.053730 3.471245 13 C 3.301939 4.417501 2.973570 10.018737 4.295436 14 C 4.608444 5.901381 2.478528 10.053492 5.729353 15 C 5.741657 6.939647 3.172838 10.364796 6.787842 16 C 4.703140 6.428530 1.304543 8.894709 5.976555 17 C 6.014581 8.032200 2.306601 7.760989 7.330969 18 C 5.229328 7.360725 1.378566 6.863256 6.534605 19 C 8.242610 10.384627 6.487647 1.162970 9.095873 20 C 5.618645 7.859332 2.462813 5.393771 6.839199 21 C 6.527127 8.782890 3.732503 4.832395 7.702819 22 C 7.254018 9.505564 4.877743 3.510052 8.320535 23 C 7.185689 9.394221 5.090325 2.592351 8.158658 24 C 6.367256 8.532823 4.251914 3.511815 7.342853 25 C 5.532782 7.727644 2.870871 4.834555 6.643155 26 C 4.040228 4.387076 4.430798 11.355584 4.673327 27 C 4.418607 4.497351 5.187959 11.523990 4.802085 28 C 5.508327 5.082053 6.537528 12.838381 5.656923 29 C 6.200748 5.544852 7.212197 13.928792 6.332929 30 C 5.938000 5.451334 6.692971 13.799929 6.235318 31 C 4.926527 4.892788 5.367634 12.579616 5.455468 32 H 2.100652 2.150704 6.345832 9.643936 1.081798 33 H 3.232811 2.148434 6.164833 12.287101 3.146260 34 H 3.236933 5.018447 1.923268 8.170296 4.374822 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883010 8.920787 3.350368 7.716596 8.183115 37 H 6.890711 9.102521 4.073080 5.635881 8.091130 38 H 8.082435 10.314777 5.836248 3.491381 9.116766 39 H 6.632105 8.682432 4.891999 3.495051 7.487200 40 H 5.126861 7.214402 2.524150 5.648955 6.214532 41 H 4.205638 4.556727 4.930910 10.716224 4.600328 42 H 7.149779 6.273209 8.285407 14.930586 7.160742 43 H 6.734089 6.123883 7.453805 14.712530 7.004729 44 H 3.259346 3.960024 4.091318 10.986354 4.117526 45 H 2.515487 4.185657 2.765595 9.230704 3.745524 46 H 5.641785 6.968401 2.991346 9.638842 6.671274 47 H 6.638333 7.928666 3.469658 10.542122 7.746927 48 H 6.090852 6.953589 4.180228 11.327960 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211724 4.789068 4.819100 3.915589 4.673556 18 C 6.672459 4.387706 4.272789 3.671321 4.347498 19 C 10.377974 8.975827 8.934455 8.921990 9.263420 20 C 7.387288 5.369414 5.286383 4.934340 5.478749 21 C 8.374894 6.411901 6.531474 6.147080 6.769748 22 C 9.255034 7.492896 7.598798 7.345471 7.885331 23 C 9.259108 7.685868 7.634347 7.544826 7.934189 24 C 8.374591 6.841805 6.603043 6.599905 6.872073 25 C 7.397442 5.642483 5.347174 5.237727 5.561894 26 C 3.316196 2.517892 1.524981 2.537841 2.998738 27 C 3.735558 3.585940 2.534092 3.623080 3.665550 28 C 4.403933 4.727779 3.809470 4.770807 4.657942 29 C 4.715026 5.087900 4.353908 5.125970 5.096592 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632455 7.638492 33 H 1.081084 2.861280 3.589950 4.875657 5.919125 34 H 4.381082 2.658090 1.923804 2.480357 3.077308 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130260 5.747210 5.878398 4.951789 5.672670 37 H 8.615781 6.563371 6.822475 6.313263 7.047945 38 H 10.091278 8.353774 8.560457 8.276656 8.864350 39 H 8.625373 7.299633 6.944814 7.075909 7.213845 40 H 6.849622 5.155461 4.630768 4.613397 4.789709 41 H 4.018563 3.824975 2.724823 3.863038 3.818561 42 H 5.547996 6.136044 5.437770 6.176810 6.060451 43 H 5.032424 5.080069 4.700885 5.099366 5.350146 44 H 2.725445 1.091295 2.189207 2.816850 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076300 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239192 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579228 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739382 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771878 32 H 6.759463 7.926035 7.041830 8.887165 7.135282 33 H 5.733876 7.630301 7.224157 11.294905 8.086359 34 H 2.436318 4.187176 3.172122 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607433 2.940127 37 H 4.829346 2.742438 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034055 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782624 8.670870 13.633833 9.877283 44 H 3.386223 5.145630 5.014328 9.892370 6.135868 45 H 2.552526 3.923288 3.538364 8.138935 4.486232 46 H 2.767249 4.799249 4.189988 8.574629 5.085815 47 H 2.690991 4.482874 4.394824 9.432150 5.580343 48 H 3.436270 5.707381 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040300 9.082602 9.038867 7.930654 6.719310 27 C 8.705472 9.614348 9.370981 8.149447 7.063848 28 C 10.088792 10.997931 10.730239 9.486765 8.425424 29 C 10.851024 11.859848 11.718469 10.529485 9.386766 30 C 10.333766 11.442489 11.463917 10.369438 9.137858 31 C 8.979634 10.112098 10.194820 9.152679 7.889550 32 H 7.905823 8.355935 8.091667 7.332404 6.823929 33 H 9.102260 10.066494 10.126400 9.223659 8.166959 34 H 5.112895 6.007121 5.854244 4.737402 3.545482 35 H 6.804309 8.074511 8.404142 7.546730 6.171443 36 H 2.932481 4.252814 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051279 8.676759 7.403519 6.419212 42 H 11.928314 12.926138 12.755881 11.546291 10.425412 43 H 11.064428 12.225358 12.329759 11.281031 10.016771 44 H 7.100246 8.259303 8.573400 7.796344 6.559608 45 H 5.426217 6.528715 6.830074 6.111415 4.920034 46 H 6.442876 7.429722 7.308385 6.150476 4.920326 47 H 6.778480 7.934059 8.088427 7.122535 5.810878 48 H 7.832887 8.935623 8.935812 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645134 5.637824 6.466851 7.232455 7.238921 33 H 3.156613 3.668838 4.082606 4.086024 3.621152 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342486 9.148857 10.519227 11.167789 10.526106 38 H 10.060724 10.638006 12.023844 12.856393 12.392944 39 H 8.154351 8.188477 9.471590 10.606715 10.588456 40 H 5.900457 6.128591 7.467386 8.477613 8.320632 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985122 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495171 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005962 4.958728 0.000000 35 H 2.832798 7.123842 4.789518 3.483054 0.000000 36 H 7.857477 8.727988 8.554355 5.229404 5.206396 37 H 9.148626 8.359681 9.279038 5.640864 6.817419 38 H 11.046510 9.108840 10.906923 7.030405 8.943290 39 H 9.448892 7.389533 9.498240 5.025214 8.085037 40 H 7.131748 6.464378 7.579257 2.761427 5.629919 41 H 3.369445 5.293500 4.221858 3.170551 4.522596 42 H 3.390731 8.017079 4.853222 6.933336 6.064455 43 H 2.136241 8.028731 4.130997 6.557885 4.576312 44 H 2.806421 5.154478 2.687439 3.641700 2.564515 45 H 4.106435 4.594265 3.791862 2.555332 3.019863 46 H 4.248284 7.414985 6.252117 2.655727 3.062789 47 H 4.428776 8.594207 6.840472 3.887189 2.514401 48 H 3.065554 7.890624 5.742575 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313404 0.000000 38 H 4.713310 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762316 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811211 10.096629 7.340872 5.439260 42 H 11.095207 12.250937 13.928004 11.582113 9.495993 43 H 9.728922 11.173594 13.144608 11.552257 9.241155 44 H 6.036959 7.111136 9.066920 8.311482 6.116852 45 H 4.829003 5.526274 7.347027 6.683728 4.608232 46 H 5.810308 6.879188 8.455284 6.376672 4.040567 47 H 5.373036 6.965491 8.863757 7.540658 5.153444 48 H 6.703478 8.112981 9.925166 8.087685 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985221 4.530356 0.000000 45 H 4.567436 7.199674 6.085393 1.772528 0.000000 46 H 3.495124 6.394538 6.057685 4.767561 4.406540 47 H 4.897050 6.874102 5.985670 4.912790 4.822187 48 H 3.556632 5.132393 4.544117 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586188949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000017 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000046 -0.000000082 -0.000000180 2 9 0.000000172 0.000000570 0.000000320 3 9 0.000000217 0.000000898 0.000000229 4 8 0.000000041 0.000000137 -0.000000079 5 7 0.000000112 0.000000026 0.000000403 6 7 0.000000104 -0.000000170 0.000000665 7 7 0.000000053 0.000000065 0.000000879 8 7 -0.000000043 -0.000000133 -0.000000255 9 7 -0.000000389 -0.000001299 -0.000000616 10 6 0.000000184 -0.000000180 0.000000504 11 6 0.000000276 0.000000251 0.000000695 12 6 0.000000109 0.000000061 0.000000309 13 6 0.000000106 0.000000256 0.000000135 14 6 0.000000046 0.000000209 -0.000000093 15 6 0.000000001 0.000000430 -0.000000295 16 6 -0.000000101 0.000000008 -0.000000215 17 6 -0.000000164 -0.000000347 -0.000000366 18 6 -0.000000186 -0.000000369 -0.000000192 19 6 -0.000000533 -0.000001056 -0.000000735 20 6 -0.000000192 -0.000000554 -0.000000385 21 6 -0.000000250 -0.000000783 -0.000000376 22 6 -0.000000183 -0.000001026 -0.000000510 23 6 -0.000000274 -0.000000959 -0.000000450 24 6 -0.000000309 -0.000000709 -0.000000405 25 6 -0.000000153 -0.000000574 -0.000000403 26 6 0.000000168 0.000000510 0.000000204 27 6 0.000000190 0.000000564 0.000000148 28 6 0.000000211 0.000000814 0.000000219 29 6 0.000000290 0.000000963 0.000000366 30 6 0.000000281 0.000000865 0.000000370 31 6 0.000000167 0.000000665 0.000000236 32 1 0.000000106 -0.000000279 0.000000728 33 1 0.000000249 0.000000311 0.000000767 34 1 -0.000000024 -0.000000026 -0.000000004 35 1 0.000000066 0.000000354 -0.000000014 36 1 -0.000000172 -0.000000508 -0.000000359 37 1 -0.000000258 -0.000000803 -0.000000354 38 1 -0.000000355 -0.000001139 -0.000000496 39 1 -0.000000290 -0.000000682 -0.000000534 40 1 -0.000000176 -0.000000352 -0.000000428 41 1 0.000000113 0.000000471 0.000000099 42 1 0.000000330 0.000001128 0.000000420 43 1 0.000000305 0.000000976 0.000000457 44 1 0.000000132 0.000000162 0.000000395 45 1 0.000000021 -0.000000078 0.000000295 46 1 -0.000000008 0.000000362 -0.000000386 47 1 -0.000000012 0.000000433 -0.000000450 48 1 0.000000068 0.000000617 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000034 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= 7.78D-11 DEPred=-5.10D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00258 0.00299 0.00398 0.00439 Eigenvalues --- 0.00816 0.00954 0.01346 0.01477 0.01632 Eigenvalues --- 0.01795 0.01905 0.02042 0.02068 0.02072 Eigenvalues --- 0.02129 0.02143 0.02152 0.02175 0.02187 Eigenvalues --- 0.02197 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02288 0.02300 0.02411 Eigenvalues --- 0.02478 0.02493 0.03124 0.04529 0.04718 Eigenvalues --- 0.04816 0.05160 0.05490 0.05559 0.05585 Eigenvalues --- 0.05745 0.06112 0.06293 0.06633 0.07291 Eigenvalues --- 0.07462 0.08466 0.08778 0.09830 0.12580 Eigenvalues --- 0.15128 0.15447 0.15782 0.15937 0.15957 Eigenvalues --- 0.15992 0.16002 0.16005 0.16013 0.16021 Eigenvalues --- 0.16042 0.16143 0.16199 0.17075 0.18796 Eigenvalues --- 0.19277 0.19402 0.20922 0.21703 0.22044 Eigenvalues --- 0.22426 0.22631 0.23045 0.23406 0.23702 Eigenvalues --- 0.24070 0.24477 0.24632 0.24849 0.25016 Eigenvalues --- 0.25069 0.25214 0.25808 0.26110 0.26997 Eigenvalues --- 0.27456 0.28810 0.29386 0.30227 0.31383 Eigenvalues --- 0.32693 0.33675 0.34441 0.34460 0.34527 Eigenvalues --- 0.34684 0.34716 0.34830 0.34961 0.35354 Eigenvalues --- 0.35415 0.35448 0.35463 0.35499 0.35536 Eigenvalues --- 0.35733 0.35985 0.36128 0.36677 0.36836 Eigenvalues --- 0.39568 0.40645 0.41105 0.42016 0.42359 Eigenvalues --- 0.43143 0.44050 0.45249 0.45542 0.46540 Eigenvalues --- 0.46775 0.46944 0.47065 0.47499 0.47804 Eigenvalues --- 0.47989 0.48543 0.49167 0.51147 0.52356 Eigenvalues --- 0.53061 0.54152 0.54358 0.56360 0.59337 Eigenvalues --- 0.64629 0.67449 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.24682429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31266705D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 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-0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 0.00000 0.00000 -0.00000 -0.00000 0.03941 D14 -1.56875 0.00000 0.00000 0.00001 0.00001 -1.56874 D15 2.56797 0.00000 0.00000 0.00001 0.00001 2.56798 D16 0.52849 0.00000 0.00000 0.00001 0.00001 0.52850 D17 1.53701 0.00000 0.00000 0.00001 0.00001 1.53702 D18 -0.60946 0.00000 0.00000 0.00002 0.00002 -0.60945 D19 -2.64894 0.00000 0.00000 0.00002 0.00002 -2.64893 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91560 0.00000 0.00000 0.00001 0.00001 0.91560 D31 3.03150 0.00000 0.00000 0.00001 0.00001 3.03151 D32 -1.13779 0.00000 0.00000 0.00001 0.00001 -1.13778 D33 3.04616 0.00000 0.00000 0.00000 0.00000 3.04617 D34 -1.12112 0.00000 0.00000 0.00000 0.00000 -1.12112 D35 0.99277 0.00000 0.00000 0.00000 0.00000 0.99278 D36 -1.14974 -0.00000 0.00000 0.00000 0.00000 -1.14974 D37 0.96616 -0.00000 0.00000 0.00000 0.00000 0.96617 D38 3.08006 0.00000 0.00000 0.00000 0.00000 3.08006 D39 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05278 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00000 0.00000 -1.03440 D44 1.02945 -0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 -0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D50 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 -0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 -0.00000 0.00000 0.00000 0.00000 1.00634 D55 3.10183 -0.00000 0.00000 0.00000 0.00000 3.10183 D56 -1.09024 0.00000 0.00000 0.00000 0.00000 -1.09024 D57 -1.13356 0.00000 0.00000 0.00000 0.00000 -1.13356 D58 0.96193 0.00000 0.00000 0.00000 0.00000 0.96194 D59 3.05305 0.00000 0.00000 0.00000 0.00000 3.05305 D60 3.08506 -0.00000 0.00000 0.00000 0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 0.00000 0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 0.00000 0.00000 0.98848 D63 2.36089 -0.00000 0.00000 -0.00001 -0.00001 2.36089 D64 -0.80861 -0.00000 0.00000 -0.00000 -0.00000 -0.80861 D65 -1.77172 -0.00000 0.00000 -0.00001 -0.00001 -1.77173 D66 1.34197 -0.00000 0.00000 -0.00000 -0.00000 1.34196 D67 0.30059 -0.00000 0.00000 -0.00001 -0.00001 0.30059 D68 -2.86890 0.00000 0.00000 -0.00000 -0.00000 -2.86891 D69 -0.01284 0.00000 0.00000 -0.00000 -0.00000 -0.01284 D70 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D71 3.10298 -0.00000 0.00000 -0.00000 -0.00000 3.10298 D72 -0.02294 -0.00000 0.00000 -0.00000 -0.00000 -0.02294 D73 2.86893 -0.00000 0.00000 -0.00003 -0.00003 2.86890 D74 -0.27438 -0.00000 0.00000 -0.00003 -0.00003 -0.27441 D75 -0.28914 -0.00000 0.00000 -0.00003 -0.00003 -0.28917 D76 2.85073 -0.00000 0.00000 -0.00003 -0.00003 2.85070 D77 3.12914 0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 -0.00000 0.00000 -0.00000 -0.00000 -0.03177 D79 -0.01076 0.00000 0.00000 -0.00000 -0.00000 -0.01076 D80 3.11153 -0.00000 0.00000 -0.00000 -0.00000 3.11152 D81 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D84 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11619 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13362 0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000021 0.000004 NO Predicted change in Energy=-9.859411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977250 6.694370 2 9 0 -2.005374 10.811605 2.790466 3 9 0 2.380434 9.362870 -0.051218 4 8 0 1.084756 8.431529 4.468648 5 7 0 1.112905 11.207001 5.095353 6 7 0 2.111529 10.935100 5.962640 7 7 0 2.702778 12.624644 4.577919 8 7 0 -0.487055 7.380674 6.491405 9 7 0 3.763370 4.203117 11.978397 10 6 0 3.037977 11.809911 5.611596 11 6 0 1.483545 12.211767 4.279371 12 6 0 -0.111177 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340585 4.375884 15 6 0 -1.363103 7.114362 3.453559 16 6 0 -1.472198 7.893351 5.806943 17 6 0 -2.182723 7.278567 8.051756 18 6 0 -0.862545 7.032624 7.771371 19 6 0 2.980395 4.686033 11.266890 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109177 6.369135 10.064296 22 6 0 0.820818 5.793667 10.914439 23 6 0 2.016783 5.278592 10.393129 24 6 0 2.266410 5.349665 9.015732 25 6 0 1.326834 5.924509 8.174054 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182091 9.293448 1.967007 28 6 0 1.293247 9.720940 0.652488 29 6 0 0.324973 10.502241 0.040652 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987970 11.865142 6.126134 33 1 0 0.841859 12.607242 3.504399 34 1 0 0.914045 7.995901 5.326338 35 1 0 -2.211644 8.972410 4.139674 36 1 0 -2.732898 7.070635 8.958191 37 1 0 -1.018892 6.784592 10.485371 38 1 0 0.632242 5.747710 11.981610 39 1 0 3.191795 4.952161 8.612745 40 1 0 1.515693 5.973291 7.107553 41 1 0 1.958478 8.684680 2.413070 42 1 0 0.446206 10.817716 -0.989486 43 1 0 -1.583706 11.472972 0.358734 44 1 0 -0.939518 11.090519 4.826721 45 1 0 -0.259669 10.114528 6.140913 46 1 0 -0.479546 6.497706 3.633356 47 1 0 -2.255031 6.509364 3.635955 48 1 0 -1.366239 7.421428 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441763 3.897756 5.612008 2.845486 0.000000 6 N 5.920273 5.198733 6.221792 3.090977 1.350321 7 N 7.628555 5.352457 5.672035 4.495792 2.192064 8 N 2.556261 5.270060 7.413333 2.768833 4.376027 9 N 9.350308 12.703094 13.162339 9.025008 10.171315 10 C 7.203509 5.864365 6.203857 4.066309 2.082285 11 C 6.599077 4.043494 5.260668 3.805923 1.346386 12 C 4.088015 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716406 3.810749 5.599403 2.959281 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984416 5.918959 18 C 2.543650 6.355798 8.782930 4.081286 5.337499 19 C 8.190296 11.585779 12.261008 7.989886 9.170518 20 C 3.983503 7.641125 9.482816 4.759614 6.048887 21 C 4.700519 8.731535 10.839014 6.081959 7.041933 22 C 6.074957 9.958213 11.636891 6.969663 7.953066 23 C 6.765799 10.227046 11.220425 6.775630 8.001841 24 C 6.297188 9.318522 9.916067 5.618733 7.142011 25 C 4.981780 7.998146 8.977054 4.480378 6.117916 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926086 2.344010 3.609401 4.797782 4.726213 31 C 5.605754 1.355196 4.068102 3.686298 3.693439 32 H 7.985889 6.939510 6.856034 4.792244 3.124365 33 H 6.789739 3.441038 5.053274 4.292476 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290316 6.229222 3.356639 4.118173 36 H 2.449580 7.250172 10.609899 6.048348 6.842605 37 H 4.424842 8.740798 11.367613 6.583213 7.290717 38 H 6.772132 10.820221 12.685207 7.990760 8.800876 39 H 7.122527 9.759231 9.755865 5.806820 7.471068 40 H 4.925246 7.378647 7.967748 3.632143 5.621646 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366596 2.555098 4.509434 5.767361 5.456923 44 H 4.157020 2.315205 6.148263 3.360971 2.073203 45 H 3.491417 3.841731 6.773302 2.726982 2.042217 46 H 4.211115 4.652777 5.474005 2.623819 5.181775 47 H 3.465810 4.391635 6.574593 3.942369 5.961596 48 H 4.611166 3.471379 4.882539 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429283 0.000000 9 N 9.178100 11.261174 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946138 0.000000 11 C 2.204004 1.321411 5.667082 11.340682 2.086282 12 C 2.432036 3.602659 3.376794 10.053730 3.471245 13 C 3.301935 4.417506 2.973570 10.018737 4.295436 14 C 4.608445 5.901384 2.478528 10.053490 5.729355 15 C 5.741654 6.939652 3.172836 10.364793 6.787842 16 C 4.703145 6.428534 1.304543 8.894708 5.976561 17 C 6.014586 8.032198 2.306602 7.760987 7.330973 18 C 5.229335 7.360730 1.378566 6.863255 6.534613 19 C 8.242623 10.384649 6.487646 1.162970 9.095894 20 C 5.618654 7.859342 2.462813 5.393770 6.839212 21 C 6.527110 8.782870 3.732499 4.832395 7.702802 22 C 7.254005 9.505551 4.877741 3.510052 8.320524 23 C 7.185701 9.394239 5.090325 2.592351 8.158678 24 C 6.367295 8.532872 4.251916 3.511815 7.342904 25 C 5.532823 7.727692 2.870874 4.834555 6.643204 26 C 4.040217 4.387078 4.430798 11.355585 4.673319 27 C 4.418592 4.497357 5.187960 11.523992 4.802076 28 C 5.508311 5.082056 6.537528 12.838383 5.656911 29 C 6.200733 5.544849 7.212198 13.928794 6.332915 30 C 5.937989 5.451327 6.692971 13.799930 6.235306 31 C 4.926518 4.892782 5.367634 12.579616 5.455458 32 H 2.100652 2.150704 6.345844 9.643965 1.081798 33 H 3.232811 2.148434 6.164838 12.287114 3.146260 34 H 3.236934 5.018461 1.923270 8.170297 4.374829 35 H 5.085783 6.138601 3.322419 10.949544 6.146258 36 H 6.883015 8.920783 3.350368 7.716592 8.183119 37 H 6.890672 9.102473 4.073074 5.635882 8.091088 38 H 8.082407 10.314745 5.836244 3.491381 9.116738 39 H 6.632164 8.682508 4.892003 3.495050 7.487275 40 H 5.126929 7.214479 2.524156 5.648955 6.214609 41 H 4.205623 4.556739 4.930911 10.716227 4.600322 42 H 7.149764 6.273205 8.285407 14.930588 7.160727 43 H 6.734079 6.123873 7.453804 14.712531 7.004716 44 H 3.259348 3.960020 4.091314 10.986352 4.117526 45 H 2.515491 4.185656 2.765594 9.230701 3.745526 46 H 5.641781 6.968411 2.991343 9.638837 6.671276 47 H 6.638332 7.928671 3.469657 10.542119 7.746928 48 H 6.090846 6.953592 4.180226 11.327956 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481359 17 C 7.211718 4.789062 4.819098 3.915589 4.673559 18 C 6.672460 4.387702 4.272787 3.671320 4.347498 19 C 10.377988 8.975827 8.934455 8.921989 9.263417 20 C 7.387293 5.369410 5.286382 4.934339 5.478748 21 C 8.374871 6.411878 6.531461 6.147076 6.769751 22 C 9.255017 7.492878 7.598787 7.345467 7.885333 23 C 9.259120 7.685867 7.634347 7.544825 7.934186 24 C 8.374630 6.841822 6.603054 6.599907 6.872066 25 C 7.397481 5.642503 5.347187 5.237730 5.561887 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735571 3.585940 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125970 5.096593 30 C 4.383790 4.399083 3.851565 4.424419 4.637558 31 C 3.688590 3.113799 2.564737 3.127534 3.617184 32 H 3.130946 4.457736 5.221275 6.632457 7.638491 33 H 1.081084 2.861279 3.589960 4.875660 5.919135 34 H 4.381095 2.658091 1.923805 2.480358 3.077306 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130252 5.747203 5.878396 4.951790 5.672674 37 H 8.615733 6.563331 6.822452 6.313255 7.047951 38 H 10.091245 8.353745 8.560441 8.276651 8.864355 39 H 8.625435 7.299664 6.944833 7.075913 7.213834 40 H 6.849688 5.155500 4.630795 4.613403 4.789695 41 H 4.018580 3.824975 2.724823 3.863039 3.818562 42 H 5.548000 6.136045 5.437770 6.176810 6.060452 43 H 5.032419 5.080070 4.700885 5.099365 5.350148 44 H 2.725440 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076310 4.224451 2.785718 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741026 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270922 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453139 2.424959 25 C 4.161026 3.763698 2.486656 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533280 7.373755 28 C 6.128309 8.532100 7.909044 11.868542 8.753722 29 C 6.579228 8.992130 8.556428 12.919287 9.552185 30 C 5.874460 8.221716 7.968680 12.739382 9.100330 31 C 4.532893 6.859823 6.616176 11.498361 7.771877 32 H 6.759470 7.926043 7.041842 8.887192 7.135298 33 H 5.733875 7.630290 7.224154 11.294917 8.086361 34 H 2.436319 4.187176 3.172123 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607429 2.940126 37 H 4.829340 2.742444 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674285 3.408243 39 H 6.186756 5.883224 4.633996 2.675818 3.408379 40 H 3.782289 4.034049 2.686794 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768501 6.907815 42 H 7.643535 10.058872 9.632879 13.936943 10.622502 43 H 6.519900 8.782621 8.670867 13.633833 9.877281 44 H 3.386217 5.145619 5.014320 9.892367 6.135861 45 H 2.552526 3.923281 3.538359 8.138932 4.486227 46 H 2.767248 4.799252 4.189987 8.574624 5.085813 47 H 2.690992 4.482879 4.394825 9.432147 5.580344 48 H 3.436270 5.707384 5.404080 10.242596 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040288 9.082593 9.038867 7.930665 6.719323 27 C 8.705462 9.614339 9.370982 8.149460 7.063861 28 C 10.088782 10.997923 10.730240 9.486777 8.425436 29 C 10.851014 11.859839 11.718469 10.529496 9.386778 30 C 10.333755 11.442480 11.463917 10.369449 9.137868 31 C 8.979622 10.112088 10.194820 9.152689 7.889561 32 H 7.905810 8.355928 8.091691 7.332461 6.823983 33 H 9.102235 10.066476 10.126409 9.223695 8.166994 34 H 5.112886 6.007112 5.854244 4.737413 3.545497 35 H 6.804304 8.074508 8.404141 7.546734 6.171447 36 H 2.932487 4.252817 5.275409 5.287544 4.290676 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257010 9.051271 8.676761 7.403533 6.419226 42 H 11.928303 12.926130 12.755882 11.546303 10.425423 43 H 11.064416 12.225348 12.329758 11.281041 10.016781 44 H 7.100220 8.259282 8.573396 7.796357 6.559623 45 H 5.426191 6.528694 6.830070 6.111430 4.920053 46 H 6.442879 7.429723 7.308381 6.150467 4.920315 47 H 6.778490 7.934066 8.088424 7.122523 5.810866 48 H 7.832888 8.935624 8.935808 7.822510 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466834 7.232437 7.238905 33 H 3.156628 3.668864 4.082633 4.086043 3.621160 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302353 8.315329 9.603055 10.032398 9.217266 37 H 8.342464 9.148837 10.519207 11.167769 10.526084 38 H 10.060709 10.637991 12.023830 12.856378 12.392928 39 H 8.154371 8.188499 9.471612 10.606736 10.588475 40 H 5.900481 6.128617 7.467410 8.477635 8.320654 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324004 3.654302 4.734723 5.439768 5.222879 47 H 4.008387 4.727612 5.639643 5.960343 5.406270 48 H 2.666761 3.192206 3.928296 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005968 4.958743 0.000000 35 H 2.832797 7.123843 4.789515 3.483055 0.000000 36 H 7.857475 8.727996 8.554341 5.229404 5.206397 37 H 9.148604 8.359642 9.278988 5.640846 6.817410 38 H 11.046494 9.108814 10.906888 7.030392 8.943284 39 H 9.448911 7.389617 9.498298 5.025233 8.085043 40 H 7.131770 6.464460 7.579319 2.761459 5.629925 41 H 3.369445 5.293488 4.221887 3.170550 4.522596 42 H 3.390731 8.017059 4.853240 6.933335 6.064454 43 H 2.136240 8.028715 4.130997 6.557886 4.576311 44 H 2.806423 5.154479 2.687431 3.641699 2.564513 45 H 4.106437 4.594269 3.791858 2.555331 3.019868 46 H 4.248287 7.414985 6.252132 2.655724 3.062789 47 H 4.428776 8.594208 6.840478 3.887188 2.514400 48 H 3.065556 7.890619 5.742586 3.750282 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313421 0.000000 38 H 4.713317 2.457661 0.000000 39 H 6.301528 4.959276 4.305051 0.000000 40 H 4.762305 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811193 10.096616 7.340895 5.439289 42 H 11.095206 12.250916 13.927989 11.582134 9.496014 43 H 9.728920 11.173571 13.144591 11.552275 9.241175 44 H 6.036947 7.111092 9.066889 8.311508 6.116885 45 H 4.828997 5.526230 7.346995 6.683756 4.608270 46 H 5.810311 6.879194 8.455288 6.376658 4.040548 47 H 5.373043 6.965508 8.863770 7.540639 5.153419 48 H 6.703482 8.112984 9.925168 8.087676 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473495 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495127 6.394542 6.057688 4.767559 4.406539 47 H 4.897051 6.874102 5.985670 4.912788 4.822188 48 H 3.556630 5.132394 4.544119 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584137699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000021 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2848 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000034 -0.000000091 -0.000000150 2 9 0.000000227 0.000000561 0.000000305 3 9 0.000000255 0.000000883 0.000000204 4 8 0.000000082 0.000000167 -0.000000104 5 7 0.000000125 0.000000072 0.000000591 6 7 0.000000029 -0.000000098 0.000000484 7 7 0.000000269 0.000000106 0.000000788 8 7 -0.000000095 -0.000000115 -0.000000262 9 7 -0.000000428 -0.000001290 -0.000000646 10 6 0.000000131 -0.000000206 0.000000693 11 6 0.000000108 0.000000040 0.000000670 12 6 0.000000177 0.000000085 0.000000257 13 6 0.000000048 0.000000280 0.000000083 14 6 0.000000054 0.000000158 -0.000000117 15 6 -0.000000014 0.000000459 -0.000000294 16 6 -0.000000076 0.000000004 -0.000000155 17 6 -0.000000131 -0.000000317 -0.000000394 18 6 -0.000000108 -0.000000415 -0.000000199 19 6 -0.000000298 -0.000001165 -0.000000531 20 6 -0.000000194 -0.000000531 -0.000000468 21 6 -0.000000262 -0.000000814 -0.000000431 22 6 -0.000000350 -0.000000965 -0.000000468 23 6 -0.000000311 -0.000000950 -0.000000497 24 6 -0.000000270 -0.000000691 -0.000000523 25 6 -0.000000255 -0.000000461 -0.000000415 26 6 0.000000175 0.000000465 0.000000159 27 6 0.000000154 0.000000575 0.000000191 28 6 0.000000172 0.000000834 0.000000247 29 6 0.000000337 0.000000936 0.000000331 30 6 0.000000231 0.000000876 0.000000430 31 6 0.000000139 0.000000663 0.000000278 32 1 0.000000132 -0.000000257 0.000000730 33 1 0.000000244 0.000000345 0.000000749 34 1 -0.000000068 -0.000000041 0.000000059 35 1 0.000000095 0.000000377 -0.000000005 36 1 -0.000000218 -0.000000487 -0.000000367 37 1 -0.000000258 -0.000000860 -0.000000345 38 1 -0.000000358 -0.000001176 -0.000000477 39 1 -0.000000253 -0.000000666 -0.000000527 40 1 -0.000000146 -0.000000351 -0.000000389 41 1 0.000000100 0.000000478 0.000000094 42 1 0.000000328 0.000001139 0.000000406 43 1 0.000000308 0.000000985 0.000000438 44 1 0.000000121 0.000000166 0.000000432 45 1 0.000000045 -0.000000089 0.000000251 46 1 -0.000000008 0.000000363 -0.000000388 47 1 -0.000000013 0.000000416 -0.000000461 48 1 0.000000062 0.000000607 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000026 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= -8.37D-11 DEPred=-9.86D-12 R= 8.49D+00 Trust test= 8.49D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00221 0.00233 0.00307 0.00387 0.00481 Eigenvalues --- 0.00816 0.00953 0.01344 0.01487 0.01632 Eigenvalues --- 0.01795 0.01905 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02187 Eigenvalues --- 0.02197 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02301 0.02415 Eigenvalues --- 0.02476 0.02492 0.03122 0.04533 0.04733 Eigenvalues --- 0.04840 0.05164 0.05494 0.05561 0.05585 Eigenvalues --- 0.05733 0.06100 0.06315 0.06627 0.07212 Eigenvalues --- 0.07490 0.08467 0.08796 0.09830 0.12596 Eigenvalues --- 0.15132 0.15497 0.15797 0.15940 0.15970 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16144 0.16216 0.17084 0.18809 Eigenvalues --- 0.19319 0.19523 0.20950 0.21797 0.22047 Eigenvalues --- 0.22463 0.22613 0.23045 0.23405 0.23704 Eigenvalues --- 0.24072 0.24505 0.24654 0.24849 0.25019 Eigenvalues --- 0.25071 0.25213 0.25813 0.26138 0.27017 Eigenvalues --- 0.27451 0.28788 0.29391 0.30241 0.31384 Eigenvalues --- 0.32701 0.33718 0.34442 0.34461 0.34527 Eigenvalues --- 0.34694 0.34716 0.34831 0.34959 0.35354 Eigenvalues --- 0.35415 0.35448 0.35463 0.35498 0.35536 Eigenvalues --- 0.35732 0.35986 0.36124 0.36688 0.36874 Eigenvalues --- 0.39575 0.40684 0.41127 0.42046 0.42356 Eigenvalues --- 0.43158 0.44064 0.45284 0.45547 0.46542 Eigenvalues --- 0.46765 0.46933 0.47111 0.47517 0.47806 Eigenvalues --- 0.47991 0.48551 0.49202 0.51140 0.52477 Eigenvalues --- 0.53063 0.54140 0.54423 0.56439 0.59374 Eigenvalues --- 0.64637 0.67524 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.45506379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20922332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 -0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 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0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000018 0.000004 NO Predicted change in Energy=-6.855292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977252 6.694373 2 9 0 -2.005374 10.811609 2.790466 3 9 0 2.380427 9.362862 -0.051221 4 8 0 1.084753 8.431530 4.468648 5 7 0 1.112910 11.206998 5.095353 6 7 0 2.111525 10.935100 5.962650 7 7 0 2.702797 12.624624 4.577915 8 7 0 -0.487057 7.380679 6.491407 9 7 0 3.763376 4.203125 11.978396 10 6 0 3.037982 11.809901 5.611604 11 6 0 1.483563 12.211752 4.279362 12 6 0 -0.111176 10.438713 5.109424 13 6 0 -0.054419 9.196621 4.176824 14 6 0 -1.350910 8.340590 4.375886 15 6 0 -1.363110 7.114367 3.453561 16 6 0 -1.472200 7.893356 5.806945 17 6 0 -2.182725 7.278568 8.051757 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980399 4.686040 11.266889 20 6 0 0.125103 6.437946 8.682745 21 6 0 -0.109191 6.369107 10.064293 22 6 0 0.820806 5.793640 10.914435 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266426 5.349700 9.015736 25 6 0 1.326848 5.924541 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182086 9.293444 1.967005 28 6 0 1.293242 9.720935 0.652485 29 6 0 0.324969 10.502238 0.040649 30 6 0 -0.793885 10.863897 0.784490 31 6 0 -0.902679 10.436144 2.097903 32 1 0 3.987972 11.865130 6.126148 33 1 0 0.841885 12.607223 3.504382 34 1 0 0.914041 7.995903 5.326338 35 1 0 -2.211646 8.972416 4.139677 36 1 0 -2.732900 7.070635 8.958192 37 1 0 -1.018918 6.784537 10.485367 38 1 0 0.632219 5.747660 11.981603 39 1 0 3.191823 4.952220 8.612751 40 1 0 1.515718 5.973345 7.107560 41 1 0 1.958473 8.684675 2.413068 42 1 0 0.446202 10.817712 -0.989488 43 1 0 -1.583707 11.472972 0.358733 44 1 0 -0.939514 11.090525 4.826717 45 1 0 -0.259670 10.114533 6.140911 46 1 0 -0.479554 6.497710 3.633356 47 1 0 -2.255039 6.509369 3.635959 48 1 0 -1.366250 7.421432 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441766 3.897760 5.612011 2.845483 0.000000 6 N 5.920270 5.198737 6.221807 3.090981 1.350321 7 N 7.628559 5.352464 5.672029 4.495780 2.192064 8 N 2.556261 5.270060 7.413332 2.768832 4.376023 9 N 9.350310 12.703094 13.162337 9.025007 10.171307 10 C 7.203508 5.864372 6.203867 4.066306 2.082285 11 C 6.599083 4.043501 5.260655 3.805911 1.346386 12 C 4.088020 3.017384 5.830763 2.422730 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716403 3.810748 5.599402 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262555 17 C 1.715142 6.339954 9.530210 4.984416 5.918961 18 C 2.543650 6.355800 8.782930 4.081286 5.337498 19 C 8.190297 11.585780 12.261005 7.989885 9.170511 20 C 3.983503 7.641127 9.482816 4.759614 6.048885 21 C 4.700519 8.731546 10.839022 6.081968 7.041952 22 C 6.074956 9.958222 11.636897 6.969671 7.953080 23 C 6.765800 10.227047 11.220424 6.775629 8.001835 24 C 6.297190 9.318515 9.916056 5.618722 7.141985 25 C 4.981782 7.998138 8.977043 4.480365 6.117887 26 C 5.265521 2.375785 3.626384 2.357951 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688281 29 C 7.840136 3.617692 2.351920 4.946946 5.164065 30 C 6.926088 2.344010 3.609401 4.797782 4.726217 31 C 5.605756 1.355196 4.068102 3.686298 3.693443 32 H 7.985885 6.939516 6.856051 4.792244 3.124365 33 H 6.789750 3.441045 5.053247 4.292459 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225528 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250174 10.609899 6.048348 6.842608 37 H 4.424841 8.740818 11.367629 6.583231 7.290754 38 H 6.772131 10.820235 12.685219 7.990772 8.800902 39 H 7.122529 9.759216 9.755846 5.806801 7.471025 40 H 4.925249 7.378630 7.967728 3.632115 5.621597 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133623 43 H 7.366599 2.555099 4.509434 5.767361 5.456927 44 H 4.157029 2.315205 6.148261 3.360971 2.073203 45 H 3.491420 3.841729 6.773302 2.726983 2.042216 46 H 4.211113 4.652775 5.474002 2.623820 5.181773 47 H 3.465805 4.391635 6.574593 3.942370 5.961596 48 H 4.611162 3.471376 4.882540 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429275 0.000000 9 N 9.178088 11.261153 7.633483 0.000000 10 C 1.321678 1.358174 5.728696 9.946118 0.000000 11 C 2.204004 1.321411 5.667076 11.340669 2.086282 12 C 2.432036 3.602659 3.376794 10.053730 3.471245 13 C 3.301939 4.417501 2.973570 10.018737 4.295436 14 C 4.608445 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939647 3.172838 10.364796 6.787842 16 C 4.703141 6.428531 1.304543 8.894709 5.976556 17 C 6.014581 8.032199 2.306601 7.760989 7.330969 18 C 5.229329 7.360726 1.378566 6.863256 6.534606 19 C 8.242612 10.384630 6.487647 1.162970 9.095876 20 C 5.618647 7.859333 2.462813 5.393771 6.839201 21 C 6.527124 8.782887 3.732502 4.832395 7.702816 22 C 7.254016 9.505562 4.877743 3.510052 8.320533 23 C 7.185691 9.394223 5.090325 2.592351 8.158661 24 C 6.367262 8.532830 4.251914 3.511815 7.342861 25 C 5.532788 7.727651 2.870871 4.834555 6.643162 26 C 4.040226 4.387076 4.430798 11.355584 4.673326 27 C 4.418605 4.497351 5.187960 11.523990 4.802083 28 C 5.508324 5.082052 6.537528 12.838382 5.656921 29 C 6.200745 5.544851 7.212198 13.928792 6.332927 30 C 5.937998 5.451332 6.692971 13.799929 6.235316 31 C 4.926526 4.892787 5.367634 12.579616 5.455466 32 H 2.100652 2.150704 6.345834 9.643940 1.081798 33 H 3.232811 2.148434 6.164833 12.287102 3.146260 34 H 3.236933 5.018449 1.923269 8.170296 4.374823 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883010 8.920786 3.350368 7.716595 8.183115 37 H 6.890705 9.102514 4.073079 5.635881 8.091124 38 H 8.082430 10.314772 5.836247 3.491381 9.116762 39 H 6.632114 8.682443 4.892000 3.495051 7.487211 40 H 5.126872 7.214413 2.524151 5.648954 6.214543 41 H 4.205636 4.556729 4.930910 10.716225 4.600327 42 H 7.149777 6.273207 8.285407 14.930587 7.160739 43 H 6.734088 6.123881 7.453805 14.712530 7.004726 44 H 3.259346 3.960024 4.091317 10.986353 4.117526 45 H 2.515487 4.185657 2.765594 9.230702 3.745524 46 H 5.641785 6.968402 2.991345 9.638841 6.671274 47 H 6.638333 7.928667 3.469658 10.542122 7.746927 48 H 6.090852 6.953589 4.180228 11.327960 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386284 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969472 2.523073 1.504214 2.481359 17 C 7.211722 4.789067 4.819099 3.915589 4.673557 18 C 6.672459 4.387705 4.272789 3.671321 4.347498 19 C 10.377976 8.975827 8.934455 8.921990 9.263420 20 C 7.387289 5.369413 5.286383 4.934339 5.478749 21 C 8.374890 6.411897 6.531472 6.147079 6.769749 22 C 9.255031 7.492893 7.598796 7.345470 7.885331 23 C 9.259110 7.685868 7.634347 7.544826 7.934189 24 C 8.374597 6.841807 6.603044 6.599905 6.872072 25 C 7.397448 5.642486 5.347176 5.237728 5.561893 26 C 3.316197 2.517892 1.524981 2.537841 2.998738 27 C 3.735560 3.585940 2.534092 3.623080 3.665550 28 C 4.403934 4.727779 3.809470 4.770807 4.657943 29 C 4.715026 5.087900 4.353908 5.125970 5.096592 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632455 7.638492 33 H 1.081084 2.861280 3.589951 4.875657 5.919126 34 H 4.381084 2.658090 1.923804 2.480357 3.077307 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747208 5.878397 4.951789 5.672671 37 H 8.615774 6.563365 6.822472 6.313262 7.047946 38 H 10.091273 8.353769 8.560454 8.276655 8.864351 39 H 8.625382 7.299638 6.944816 7.075909 7.213843 40 H 6.849632 5.155467 4.630772 4.613398 4.789707 41 H 4.018565 3.824975 2.724823 3.863038 3.818562 42 H 5.547995 6.136044 5.437770 6.176810 6.060451 43 H 5.032423 5.080069 4.700885 5.099366 5.350147 44 H 2.725444 1.091295 2.189207 2.816850 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076301 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880669 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556105 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992131 8.556429 12.919285 9.552185 30 C 5.874460 8.221718 7.968681 12.739381 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771878 32 H 6.759464 7.926035 7.041832 8.887168 7.135284 33 H 5.733876 7.630299 7.224156 11.294906 8.086359 34 H 2.436318 4.187176 3.172122 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829345 2.742439 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034054 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782623 8.670869 13.633833 9.877282 44 H 3.386221 5.145627 5.014326 9.892369 6.135867 45 H 2.552526 3.923286 3.538363 8.138933 4.486231 46 H 2.767249 4.799250 4.189988 8.574629 5.085815 47 H 2.690992 4.482875 4.394824 9.432149 5.580343 48 H 3.436270 5.707382 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040298 9.082601 9.038867 7.930656 6.719312 27 C 8.705471 9.614347 9.370981 8.149449 7.063850 28 C 10.088791 10.997930 10.730239 9.486767 8.425426 29 C 10.851023 11.859847 11.718469 10.529486 9.386768 30 C 10.333765 11.442488 11.463917 10.369440 9.137859 31 C 8.979632 10.112096 10.194820 9.152680 7.889551 32 H 7.905821 8.355934 8.091670 7.332413 6.823937 33 H 9.102257 10.066491 10.126401 9.223664 8.166964 34 H 5.112894 6.007119 5.854244 4.737403 3.545484 35 H 6.804308 8.074511 8.404142 7.546731 6.171443 36 H 2.932482 4.252815 5.275412 5.287550 4.290682 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257018 9.051277 8.676759 7.403521 6.419214 42 H 11.928312 12.926137 12.755881 11.546293 10.425413 43 H 11.064427 12.225357 12.329759 11.281032 10.016773 44 H 7.100241 8.259300 8.573399 7.796346 6.559610 45 H 5.426213 6.528712 6.830073 6.111417 4.920036 46 H 6.442877 7.429722 7.308384 6.150475 4.920324 47 H 6.778481 7.934060 8.088426 7.122533 5.810876 48 H 7.832887 8.935624 8.935811 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645132 5.637822 6.466849 7.232452 7.238918 33 H 3.156615 3.668841 4.082609 4.086026 3.621152 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342483 9.148854 10.519224 11.167786 10.526103 38 H 10.060722 10.638003 12.023842 12.856391 12.392942 39 H 8.154354 8.188480 9.471593 10.606718 10.588459 40 H 5.900460 6.128595 7.467390 8.477616 8.320636 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654300 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639643 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495170 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005963 4.958730 0.000000 35 H 2.832797 7.123842 4.789517 3.483054 0.000000 36 H 7.857476 8.727989 8.554352 5.229404 5.206396 37 H 9.148623 8.359675 9.279031 5.640861 6.817418 38 H 11.046508 9.108836 10.906917 7.030403 8.943289 39 H 9.448895 7.389546 9.498248 5.025217 8.085038 40 H 7.131752 6.464390 7.579266 2.761432 5.629920 41 H 3.369445 5.293499 4.221862 3.170551 4.522595 42 H 3.390731 8.017075 4.853224 6.933336 6.064455 43 H 2.136241 8.028728 4.130996 6.557885 4.576312 44 H 2.806421 5.154478 2.687438 3.641699 2.564514 45 H 4.106435 4.594266 3.791862 2.555331 3.019864 46 H 4.248284 7.414985 6.252119 2.655726 3.062789 47 H 4.428776 8.594208 6.840473 3.887189 2.514401 48 H 3.065555 7.890624 5.742576 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313407 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301536 4.959275 4.305051 0.000000 40 H 4.762314 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811209 10.096627 7.340875 5.439265 42 H 11.095207 12.250934 13.928002 11.582117 9.495996 43 H 9.728921 11.173591 13.144605 11.552260 9.241158 44 H 6.036956 7.111129 9.066915 8.311485 6.116857 45 H 4.829001 5.526267 7.347022 6.683732 4.608237 46 H 5.810309 6.879189 8.455285 6.376670 4.040564 47 H 5.373037 6.965493 8.863759 7.540654 5.153440 48 H 6.703479 8.112981 9.925166 8.087684 5.702442 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567436 7.199674 6.085394 1.772528 0.000000 46 H 3.495125 6.394539 6.057685 4.767560 4.406540 47 H 4.897051 6.874103 5.985671 4.912790 4.822187 48 H 3.556632 5.132394 4.544118 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586277274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3144 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000040 -0.000000087 -0.000000170 2 9 0.000000162 0.000000574 0.000000325 3 9 0.000000211 0.000000898 0.000000236 4 8 0.000000057 0.000000131 -0.000000074 5 7 0.000000007 0.000000018 0.000000352 6 7 0.000000191 -0.000000185 0.000000736 7 7 0.000000020 0.000000008 0.000000915 8 7 -0.000000022 -0.000000148 -0.000000256 9 7 -0.000000445 -0.000001262 -0.000000668 10 6 0.000000188 -0.000000121 0.000000454 11 6 0.000000401 0.000000317 0.000000695 12 6 0.000000072 0.000000007 0.000000304 13 6 0.000000104 0.000000259 0.000000146 14 6 0.000000038 0.000000219 -0.000000093 15 6 0.000000010 0.000000429 -0.000000294 16 6 -0.000000108 0.000000017 -0.000000231 17 6 -0.000000166 -0.000000352 -0.000000357 18 6 -0.000000214 -0.000000361 -0.000000180 19 6 -0.000000228 -0.000001250 -0.000000456 20 6 -0.000000202 -0.000000555 -0.000000364 21 6 -0.000000269 -0.000000762 -0.000000440 22 6 -0.000000365 -0.000000947 -0.000000450 23 6 -0.000000380 -0.000000893 -0.000000542 24 6 -0.000000275 -0.000000697 -0.000000604 25 6 -0.000000212 -0.000000546 -0.000000415 26 6 0.000000156 0.000000509 0.000000224 27 6 0.000000212 0.000000560 0.000000126 28 6 0.000000208 0.000000821 0.000000212 29 6 0.000000282 0.000000961 0.000000377 30 6 0.000000300 0.000000860 0.000000351 31 6 0.000000157 0.000000683 0.000000226 32 1 0.000000080 -0.000000287 0.000000720 33 1 0.000000230 0.000000306 0.000000757 34 1 -0.000000023 -0.000000025 -0.000000011 35 1 0.000000058 0.000000351 -0.000000015 36 1 -0.000000160 -0.000000503 -0.000000375 37 1 -0.000000239 -0.000000811 -0.000000352 38 1 -0.000000335 -0.000001155 -0.000000452 39 1 -0.000000246 -0.000000704 -0.000000522 40 1 -0.000000168 -0.000000352 -0.000000425 41 1 0.000000120 0.000000466 0.000000103 42 1 0.000000328 0.000001126 0.000000426 43 1 0.000000307 0.000000974 0.000000461 44 1 0.000000124 0.000000178 0.000000385 45 1 0.000000023 -0.000000084 0.000000313 46 1 -0.000000007 0.000000359 -0.000000385 47 1 -0.000000016 0.000000435 -0.000000446 48 1 0.000000067 0.000000621 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000037 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= 4.27D-11 DEPred=-6.86D-12 R=-6.24D+00 Trust test=-6.24D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00234 0.00256 0.00300 0.00399 0.00433 Eigenvalues --- 0.00815 0.00956 0.01349 0.01482 0.01631 Eigenvalues --- 0.01795 0.01906 0.02042 0.02068 0.02072 Eigenvalues --- 0.02129 0.02143 0.02152 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02265 0.02287 0.02302 0.02413 Eigenvalues --- 0.02477 0.02493 0.03125 0.04530 0.04720 Eigenvalues --- 0.04815 0.05160 0.05492 0.05560 0.05586 Eigenvalues --- 0.05750 0.06124 0.06314 0.06634 0.07326 Eigenvalues --- 0.07468 0.08467 0.08784 0.09836 0.12573 Eigenvalues --- 0.15127 0.15475 0.15792 0.15937 0.15959 Eigenvalues --- 0.15992 0.16002 0.16005 0.16014 0.16020 Eigenvalues --- 0.16042 0.16146 0.16210 0.17074 0.18834 Eigenvalues --- 0.19291 0.19419 0.20906 0.21753 0.22046 Eigenvalues --- 0.22464 0.22664 0.23046 0.23403 0.23704 Eigenvalues --- 0.24071 0.24487 0.24650 0.24849 0.25028 Eigenvalues --- 0.25071 0.25214 0.25809 0.26095 0.27003 Eigenvalues --- 0.27459 0.28826 0.29388 0.30239 0.31377 Eigenvalues --- 0.32689 0.33715 0.34441 0.34460 0.34528 Eigenvalues --- 0.34692 0.34726 0.34834 0.34958 0.35354 Eigenvalues --- 0.35415 0.35448 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36126 0.36720 0.36858 Eigenvalues --- 0.39571 0.40641 0.41169 0.42110 0.42349 Eigenvalues --- 0.43126 0.44093 0.45200 0.45488 0.46531 Eigenvalues --- 0.46765 0.46937 0.47074 0.47511 0.47819 Eigenvalues --- 0.48000 0.48575 0.49167 0.51143 0.52320 Eigenvalues --- 0.53171 0.54181 0.54378 0.56452 0.59363 Eigenvalues --- 0.64527 0.67513 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.26991929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33754218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 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 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.230130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977253 6.694372 2 9 0 -2.005374 10.811604 2.790465 3 9 0 2.380435 9.362871 -0.051217 4 8 0 1.084757 8.431531 4.468649 5 7 0 1.112903 11.207003 5.095353 6 7 0 2.111527 10.935104 5.962640 7 7 0 2.702775 12.624647 4.577919 8 7 0 -0.487055 7.380673 6.491405 9 7 0 3.763368 4.203111 11.978395 10 6 0 3.037974 11.809915 5.611597 11 6 0 1.483543 12.211769 4.279370 12 6 0 -0.111178 10.438710 5.109426 13 6 0 -0.054417 9.196620 4.176825 14 6 0 -1.350906 8.340585 4.375884 15 6 0 -1.363101 7.114361 3.453560 16 6 0 -1.472197 7.893352 5.806943 17 6 0 -2.182722 7.278570 8.051757 18 6 0 -0.862545 7.032625 7.771372 19 6 0 2.980394 4.686029 11.266889 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109175 6.369139 10.064297 22 6 0 0.820820 5.793669 10.914439 23 6 0 2.016783 5.278589 10.393128 24 6 0 2.266407 5.349658 9.015731 25 6 0 1.326831 5.924503 8.174053 26 6 0 0.065213 9.648515 2.725258 27 6 0 1.182092 9.293449 1.967008 28 6 0 1.293248 9.720940 0.652488 29 6 0 0.324973 10.502241 0.040652 30 6 0 -0.793882 10.863896 0.784491 31 6 0 -0.902677 10.436142 2.097903 32 1 0 3.987967 11.865148 6.126134 33 1 0 0.841856 12.607242 3.504398 34 1 0 0.914045 7.995902 5.326338 35 1 0 -2.211644 8.972408 4.139673 36 1 0 -2.732896 7.070639 8.958193 37 1 0 -1.018887 6.784600 10.485372 38 1 0 0.632246 5.747716 11.981610 39 1 0 3.191790 4.952150 8.612742 40 1 0 1.515688 5.973282 7.107551 41 1 0 1.958479 8.684681 2.413071 42 1 0 0.446207 10.817716 -0.989486 43 1 0 -1.583706 11.472970 0.358733 44 1 0 -0.939520 11.090519 4.826721 45 1 0 -0.259669 10.114529 6.140913 46 1 0 -0.479543 6.497706 3.633358 47 1 0 -2.255029 6.509363 3.635955 48 1 0 -1.366236 7.421426 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246170 4.793262 0.000000 5 N 5.441760 3.897756 5.612008 2.845487 0.000000 6 N 5.920271 5.198733 6.221793 3.090978 1.350321 7 N 7.628552 5.352456 5.672035 4.495792 2.192064 8 N 2.556261 5.270060 7.413333 2.768833 4.376029 9 N 9.350309 12.703095 13.162340 9.025009 10.171319 10 C 7.203506 5.864365 6.203857 4.066309 2.082285 11 C 6.599073 4.043494 5.260667 3.805924 1.346386 12 C 4.088012 3.017384 5.830763 2.422731 1.445284 13 C 4.036464 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716408 3.810749 5.599403 2.959281 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262556 17 C 1.715143 6.339951 9.530210 4.984416 5.918957 18 C 2.543650 6.355798 8.782930 4.081286 5.337499 19 C 8.190296 11.585781 12.261008 7.989887 9.170522 20 C 3.983503 7.641126 9.482816 4.759614 6.048889 21 C 4.700520 8.731534 10.839013 6.081957 7.041932 22 C 6.074957 9.958213 11.636890 6.969662 7.953066 23 C 6.765799 10.227047 11.220425 6.775631 8.001844 24 C 6.297188 9.318524 9.916068 5.618735 7.142018 25 C 4.981780 7.998148 8.977055 4.480380 6.117921 26 C 5.265519 2.375785 3.626384 2.357951 3.023886 27 C 6.424480 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840134 3.617692 2.351920 4.946946 5.164061 30 C 6.926085 2.344010 3.609401 4.797782 4.726213 31 C 5.605753 1.355196 4.068102 3.686298 3.693439 32 H 7.985886 6.939509 6.856035 4.792245 3.124365 33 H 6.789735 3.441037 5.053273 4.292475 2.136650 34 H 4.112712 4.783497 5.739077 0.977009 3.225534 35 H 2.843149 2.290316 6.229222 3.356639 4.118173 36 H 2.449580 7.250171 10.609899 6.048347 6.842603 37 H 4.424843 8.740796 11.367611 6.583211 7.290713 38 H 6.772133 10.820220 12.685206 7.990758 8.800874 39 H 7.122527 9.759233 9.755867 5.806823 7.471077 40 H 4.925245 7.378650 7.967751 3.632147 5.621655 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133619 43 H 7.366595 2.555098 4.509434 5.767361 5.456922 44 H 4.157016 2.315206 6.148263 3.360971 2.073203 45 H 3.491414 3.841732 6.773302 2.726982 2.042217 46 H 4.211117 4.652778 5.474006 2.623819 5.181775 47 H 3.465813 4.391635 6.574593 3.942369 5.961596 48 H 4.611168 3.471380 4.882538 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434659 6.429285 0.000000 9 N 9.178105 11.261180 7.633483 0.000000 10 C 1.321678 1.358174 5.728707 9.946144 0.000000 11 C 2.204004 1.321411 5.667084 11.340687 2.086282 12 C 2.432036 3.602659 3.376795 10.053733 3.471245 13 C 3.301935 4.417506 2.973570 10.018738 4.295436 14 C 4.608445 5.901384 2.478528 10.053490 5.729355 15 C 5.741654 6.939652 3.172835 10.364791 6.787843 16 C 4.703145 6.428534 1.304543 8.894709 5.976561 17 C 6.014584 8.032196 2.306602 7.760988 7.330971 18 C 5.229336 7.360730 1.378566 6.863255 6.534614 19 C 8.242628 10.384654 6.487646 1.162970 9.095900 20 C 5.618656 7.859344 2.462813 5.393770 6.839214 21 C 6.527108 8.782869 3.732499 4.832395 7.702800 22 C 7.254005 9.505551 4.877740 3.510052 8.320524 23 C 7.185706 9.394244 5.090325 2.592351 8.158683 24 C 6.367303 8.532880 4.251916 3.511815 7.342913 25 C 5.532831 7.727699 2.870874 4.834555 6.643212 26 C 4.040218 4.387077 4.430798 11.355586 4.673320 27 C 4.418593 4.497357 5.187960 11.523993 4.802076 28 C 5.508311 5.082055 6.537528 12.838384 5.656911 29 C 6.200733 5.544848 7.212198 13.928795 6.332915 30 C 5.937988 5.451326 6.692971 13.799931 6.235305 31 C 4.926518 4.892782 5.367634 12.579618 5.455458 32 H 2.100652 2.150704 6.345846 9.643972 1.081798 33 H 3.232811 2.148434 6.164839 12.287118 3.146260 34 H 3.236935 5.018463 1.923270 8.170298 4.374831 35 H 5.085783 6.138601 3.322420 10.949545 6.146259 36 H 6.883012 8.920780 3.350368 7.716592 8.183116 37 H 6.890666 9.102468 4.073073 5.635882 8.091082 38 H 8.082405 10.314743 5.836244 3.491381 9.116736 39 H 6.632175 8.682520 4.892004 3.495051 7.487288 40 H 5.126940 7.214490 2.524156 5.648955 6.214621 41 H 4.205623 4.556739 4.930911 10.716227 4.600322 42 H 7.149764 6.273204 8.285407 14.930589 7.160727 43 H 6.734079 6.123872 7.453804 14.712532 7.004715 44 H 3.259348 3.960020 4.091314 10.986355 4.117526 45 H 2.515491 4.185656 2.765595 9.230704 3.745526 46 H 5.641782 6.968411 2.991341 9.638834 6.671276 47 H 6.638333 7.928671 3.469656 10.542116 7.746929 48 H 6.090846 6.953592 4.180225 11.327954 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969470 2.523072 1.504214 2.481359 17 C 7.211716 4.789060 4.819097 3.915589 4.673560 18 C 6.672460 4.387701 4.272787 3.671320 4.347498 19 C 10.377993 8.975830 8.934457 8.921989 9.263415 20 C 7.387294 5.369411 5.286382 4.934339 5.478747 21 C 8.374870 6.411877 6.531460 6.147075 6.769751 22 C 9.255017 7.492877 7.598787 7.345467 7.885332 23 C 9.259123 7.685869 7.634348 7.544825 7.934185 24 C 8.374637 6.841826 6.603056 6.599907 6.872063 25 C 7.397487 5.642507 5.347189 5.237730 5.561884 26 C 3.316202 2.517892 1.524981 2.537842 2.998739 27 C 3.735570 3.585940 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125970 5.096593 30 C 4.383790 4.399083 3.851565 4.424419 4.637559 31 C 3.688589 3.113799 2.564737 3.127534 3.617185 32 H 3.130946 4.457736 5.221276 6.632457 7.638491 33 H 1.081084 2.861279 3.589960 4.875660 5.919135 34 H 4.381096 2.658091 1.923805 2.480358 3.077305 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130249 5.747201 5.878395 4.951790 5.672675 37 H 8.615729 6.563327 6.822449 6.313254 7.047951 38 H 10.091243 8.353744 8.560439 8.276650 8.864354 39 H 8.625444 7.299670 6.944836 7.075913 7.213831 40 H 6.849697 5.155507 4.630798 4.613403 4.789691 41 H 4.018580 3.824975 2.724823 3.863039 3.818562 42 H 5.547999 6.136045 5.437770 6.176810 6.060452 43 H 5.032418 5.080070 4.700885 5.099365 5.350148 44 H 2.725440 1.091295 2.189206 2.816847 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176174 46 H 6.076311 4.224451 2.785718 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722935 3.029353 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207474 4.270923 1.429381 2.801422 24 C 5.544714 4.944158 3.764458 2.453140 2.424959 25 C 4.161026 3.763698 2.486655 3.719371 1.402333 26 C 3.865361 6.248316 5.759069 10.299710 6.767792 27 C 4.873461 7.239191 6.556104 10.533281 7.373755 28 C 6.128309 8.532099 7.909044 11.868542 8.753722 29 C 6.579228 8.992130 8.556428 12.919287 9.552185 30 C 5.874460 8.221715 7.968680 12.739383 9.100330 31 C 4.532893 6.859822 6.616176 11.498363 7.771877 32 H 6.759470 7.926041 7.041842 8.887199 7.135301 33 H 5.733875 7.630288 7.224154 11.294920 8.086362 34 H 2.436319 4.187176 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940125 37 H 4.829340 2.742445 2.729791 4.583559 2.162949 38 H 6.867237 5.070632 4.648817 2.674286 3.408243 39 H 6.186756 5.883224 4.633996 2.675818 3.408380 40 H 3.782289 4.034048 2.686793 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768502 6.907815 42 H 7.643535 10.058871 9.632879 13.936944 10.622502 43 H 6.519899 8.782620 8.670867 13.633834 9.877281 44 H 3.386216 5.145616 5.014319 9.892370 6.135862 45 H 2.552526 3.923279 3.538359 8.138934 4.486228 46 H 2.767248 4.799252 4.189987 8.574622 5.085812 47 H 2.690993 4.482881 4.394825 9.432145 5.580342 48 H 3.436270 5.707385 5.404079 10.242594 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040287 9.082592 9.038867 7.930667 6.719324 27 C 8.705461 9.614338 9.370983 8.149461 7.063863 28 C 10.088781 10.997922 10.730240 9.486779 8.425438 29 C 10.851013 11.859839 11.718470 10.529497 9.386779 30 C 10.333754 11.442479 11.463918 10.369450 9.137870 31 C 8.979621 10.112087 10.194820 9.152691 7.889562 32 H 7.905808 8.355928 8.091697 7.332471 6.823992 33 H 9.102234 10.066475 10.126412 9.223701 8.166999 34 H 5.112884 6.007112 5.854245 4.737415 3.545499 35 H 6.804304 8.074508 8.404142 7.546734 6.171447 36 H 2.932487 4.252817 5.275409 5.287544 4.290675 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257009 9.051270 8.676761 7.403534 6.419228 42 H 11.928302 12.926129 12.755882 11.546304 10.425424 43 H 11.064415 12.225348 12.329759 11.281042 10.016783 44 H 7.100219 8.259281 8.573398 7.796361 6.559626 45 H 5.426190 6.528693 6.830072 6.111434 4.920057 46 H 6.442878 7.429721 7.308378 6.150463 4.920311 47 H 6.778490 7.934066 8.088422 7.122519 5.810862 48 H 7.832888 8.935623 8.935806 7.822507 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391376 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637811 6.466834 7.232437 7.238905 33 H 3.156628 3.668863 4.082632 4.086042 3.621159 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302352 8.315328 9.603055 10.032398 9.217266 37 H 8.342462 9.148834 10.519205 11.167767 10.526082 38 H 10.060707 10.637990 12.023828 12.856377 12.392927 39 H 8.154374 8.188501 9.471614 10.606738 10.588478 40 H 5.900484 6.128620 7.467413 8.477638 8.320656 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928003 4.985125 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434905 46 H 3.324004 3.654303 4.734724 5.439769 5.222880 47 H 4.008387 4.727612 5.639643 5.960343 5.406270 48 H 2.666761 3.192206 3.928296 4.235705 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005970 4.958744 0.000000 35 H 2.832797 7.123844 4.789515 3.483055 0.000000 36 H 7.857474 8.727994 8.554338 5.229404 5.206397 37 H 9.148602 8.359636 9.278984 5.640843 6.817410 38 H 11.046493 9.108811 10.906886 7.030391 8.943284 39 H 9.448913 7.389632 9.498306 5.025236 8.085043 40 H 7.131773 6.464473 7.579326 2.761464 5.629926 41 H 3.369445 5.293489 4.221886 3.170550 4.522595 42 H 3.390731 8.017059 4.853239 6.933335 6.064454 43 H 2.136240 8.028715 4.130996 6.557886 4.576310 44 H 2.806423 5.154479 2.687431 3.641700 2.564513 45 H 4.106437 4.594268 3.791858 2.555332 3.019869 46 H 4.248287 7.414986 6.252132 2.655723 3.062789 47 H 4.428776 8.594209 6.840478 3.887188 2.514400 48 H 3.065557 7.890619 5.742586 3.750281 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313422 0.000000 38 H 4.713317 2.457661 0.000000 39 H 6.301527 4.959276 4.305051 0.000000 40 H 4.762304 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811190 10.096614 7.340898 5.439292 42 H 11.095206 12.250914 13.927988 11.582136 9.496017 43 H 9.728919 11.173569 13.144590 11.552278 9.241177 44 H 6.036944 7.111089 9.066887 8.311513 6.116890 45 H 4.828994 5.526225 7.346994 6.683762 4.608276 46 H 5.810312 6.879194 8.455287 6.376653 4.040543 47 H 5.373045 6.965510 8.863771 7.540634 5.153414 48 H 6.703483 8.112984 9.925167 8.087673 5.702429 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473495 5.985225 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495128 6.394543 6.057689 4.767559 4.406539 47 H 4.897051 6.874102 5.985670 4.912787 4.822188 48 H 3.556630 5.132395 4.544120 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583562587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000017 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3143 1657. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1739 1628. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000046 -0.000000089 -0.000000142 2 9 0.000000231 0.000000560 0.000000303 3 9 0.000000256 0.000000883 0.000000201 4 8 0.000000072 0.000000169 -0.000000116 5 7 0.000000148 0.000000055 0.000000609 6 7 -0.000000002 -0.000000071 0.000000461 7 7 0.000000289 0.000000143 0.000000772 8 7 -0.000000102 -0.000000105 -0.000000262 9 7 -0.000000427 -0.000001290 -0.000000644 10 6 0.000000126 -0.000000257 0.000000711 11 6 0.000000056 0.000000007 0.000000684 12 6 0.000000215 0.000000110 0.000000257 13 6 0.000000060 0.000000290 0.000000087 14 6 0.000000056 0.000000148 -0.000000120 15 6 -0.000000021 0.000000459 -0.000000292 16 6 -0.000000068 -0.000000013 -0.000000145 17 6 -0.000000132 -0.000000318 -0.000000403 18 6 -0.000000094 -0.000000416 -0.000000212 19 6 -0.000000361 -0.000001126 -0.000000591 20 6 -0.000000184 -0.000000532 -0.000000465 21 6 -0.000000246 -0.000000824 -0.000000444 22 6 -0.000000297 -0.000000989 -0.000000481 23 6 -0.000000315 -0.000000948 -0.000000495 24 6 -0.000000279 -0.000000694 -0.000000472 25 6 -0.000000256 -0.000000462 -0.000000396 26 6 0.000000185 0.000000466 0.000000143 27 6 0.000000140 0.000000576 0.000000203 28 6 0.000000173 0.000000831 0.000000246 29 6 0.000000344 0.000000936 0.000000327 30 6 0.000000222 0.000000876 0.000000444 31 6 0.000000144 0.000000654 0.000000279 32 1 0.000000142 -0.000000254 0.000000731 33 1 0.000000245 0.000000352 0.000000743 34 1 -0.000000068 -0.000000044 0.000000069 35 1 0.000000101 0.000000383 -0.000000004 36 1 -0.000000224 -0.000000488 -0.000000360 37 1 -0.000000262 -0.000000860 -0.000000340 38 1 -0.000000356 -0.000001178 -0.000000486 39 1 -0.000000260 -0.000000660 -0.000000521 40 1 -0.000000142 -0.000000352 -0.000000386 41 1 0.000000094 0.000000481 0.000000095 42 1 0.000000330 0.000001140 0.000000401 43 1 0.000000306 0.000000987 0.000000436 44 1 0.000000124 0.000000159 0.000000436 45 1 0.000000042 -0.000000079 0.000000239 46 1 -0.000000008 0.000000367 -0.000000387 47 1 -0.000000012 0.000000413 -0.000000463 48 1 0.000000061 0.000000606 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000445 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 0.000000030 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= -1.36D-12 DEPred=-9.23D-12 R= 1.48D-01 Trust test= 1.48D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00229 0.00236 0.00308 0.00391 0.00491 Eigenvalues --- 0.00816 0.00953 0.01345 0.01494 0.01632 Eigenvalues --- 0.01795 0.01905 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02289 0.02303 0.02416 Eigenvalues --- 0.02476 0.02493 0.03122 0.04534 0.04733 Eigenvalues --- 0.04838 0.05165 0.05496 0.05566 0.05586 Eigenvalues --- 0.05754 0.06110 0.06327 0.06621 0.07203 Eigenvalues --- 0.07476 0.08469 0.08797 0.09838 0.12593 Eigenvalues --- 0.15131 0.15494 0.15804 0.15940 0.15970 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16046 0.16147 0.16217 0.17084 0.18844 Eigenvalues --- 0.19312 0.19526 0.20934 0.21802 0.22048 Eigenvalues --- 0.22462 0.22614 0.23045 0.23407 0.23703 Eigenvalues --- 0.24071 0.24510 0.24661 0.24849 0.25027 Eigenvalues --- 0.25071 0.25214 0.25814 0.26145 0.27017 Eigenvalues --- 0.27455 0.28800 0.29386 0.30245 0.31377 Eigenvalues --- 0.32705 0.33738 0.34443 0.34464 0.34527 Eigenvalues --- 0.34698 0.34719 0.34834 0.34968 0.35354 Eigenvalues --- 0.35415 0.35450 0.35463 0.35498 0.35536 Eigenvalues --- 0.35733 0.35986 0.36122 0.36711 0.36893 Eigenvalues --- 0.39573 0.40643 0.41173 0.42114 0.42352 Eigenvalues --- 0.43162 0.44079 0.45287 0.45542 0.46550 Eigenvalues --- 0.46764 0.46933 0.47113 0.47520 0.47827 Eigenvalues --- 0.48002 0.48568 0.49243 0.51156 0.52480 Eigenvalues --- 0.53125 0.54157 0.54409 0.56452 0.59395 Eigenvalues --- 0.64613 0.67530 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.84824408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28569588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 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0.00000 -0.00000 -0.00000 0.00764 D84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11619 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D100 0.00459 0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000019 0.000004 NO Predicted change in Energy=-7.542846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977252 6.694372 2 9 0 -2.005374 10.811608 2.790466 3 9 0 2.380428 9.362863 -0.051220 4 8 0 1.084753 8.431530 4.468648 5 7 0 1.112909 11.206998 5.095353 6 7 0 2.111526 10.935099 5.962648 7 7 0 2.702794 12.624626 4.577916 8 7 0 -0.487057 7.380678 6.491407 9 7 0 3.763375 4.203125 11.978396 10 6 0 3.037982 11.809902 5.611603 11 6 0 1.483561 12.211754 4.279364 12 6 0 -0.111176 10.438712 5.109424 13 6 0 -0.054419 9.196620 4.176824 14 6 0 -1.350909 8.340589 4.375885 15 6 0 -1.363110 7.114366 3.453561 16 6 0 -1.472200 7.893355 5.806945 17 6 0 -2.182725 7.278568 8.051757 18 6 0 -0.862547 7.032626 7.771372 19 6 0 2.980399 4.686040 11.266890 20 6 0 0.125103 6.437946 8.682745 21 6 0 -0.109189 6.369110 10.064293 22 6 0 0.820808 5.793644 10.914436 23 6 0 2.016786 5.278597 10.393129 24 6 0 2.266424 5.349696 9.015735 25 6 0 1.326846 5.924537 8.174058 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182087 9.293445 1.967005 28 6 0 1.293242 9.720936 0.652485 29 6 0 0.324969 10.502239 0.040650 30 6 0 -0.793885 10.863897 0.784490 31 6 0 -0.902679 10.436144 2.097903 32 1 0 3.987972 11.865132 6.126146 33 1 0 0.841881 12.607225 3.504384 34 1 0 0.914042 7.995902 5.326338 35 1 0 -2.211646 8.972415 4.139677 36 1 0 -2.732900 7.070635 8.958192 37 1 0 -1.018915 6.784544 10.485367 38 1 0 0.632222 5.747667 11.981604 39 1 0 3.191819 4.952212 8.612750 40 1 0 1.515715 5.973338 7.107559 41 1 0 1.958473 8.684676 2.413068 42 1 0 0.446203 10.817713 -0.989488 43 1 0 -1.583707 11.472973 0.358733 44 1 0 -0.939514 11.090524 4.826718 45 1 0 -0.259670 10.114532 6.140912 46 1 0 -0.479553 6.497709 3.633355 47 1 0 -2.255038 6.509368 3.635959 48 1 0 -1.366249 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441765 3.897760 5.612010 2.845484 0.000000 6 N 5.920271 5.198737 6.221805 3.090981 1.350321 7 N 7.628558 5.352463 5.672029 4.495782 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376024 9 N 9.350310 12.703094 13.162337 9.025007 10.171307 10 C 7.203508 5.864371 6.203865 4.066306 2.082285 11 C 6.599082 4.043500 5.260657 3.805913 1.346386 12 C 4.088019 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716403 3.810747 5.599403 2.959283 5.057251 16 C 1.738193 4.230795 7.163819 2.935759 4.262556 17 C 1.715142 6.339954 9.530210 4.984416 5.918961 18 C 2.543650 6.355800 8.782930 4.081286 5.337498 19 C 8.190297 11.585779 12.261006 7.989885 9.170511 20 C 3.983503 7.641126 9.482816 4.759614 6.048884 21 C 4.700519 8.731544 10.839021 6.081967 7.041949 22 C 6.074956 9.958221 11.636896 6.969669 7.953078 23 C 6.765800 10.227047 11.220424 6.775629 8.001835 24 C 6.297189 9.318515 9.916058 5.618723 7.141987 25 C 4.981782 7.998138 8.977044 4.480366 6.117890 26 C 5.265521 2.375785 3.626384 2.357952 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688281 29 C 7.840136 3.617692 2.351920 4.946946 5.164064 30 C 6.926088 2.344010 3.609401 4.797782 4.726217 31 C 5.605756 1.355196 4.068102 3.686298 3.693443 32 H 7.985886 6.939515 6.856048 4.792244 3.124365 33 H 6.789748 3.441044 5.053250 4.292461 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225529 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449579 7.250174 10.609899 6.048348 6.842607 37 H 4.424841 8.740816 11.367627 6.583228 7.290749 38 H 6.772131 10.820233 12.685217 7.990770 8.800898 39 H 7.122529 9.759218 9.755848 5.806803 7.471030 40 H 4.925249 7.378632 7.967731 3.632118 5.621603 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133623 43 H 7.366599 2.555099 4.509434 5.767361 5.456927 44 H 4.157028 2.315206 6.148261 3.360971 2.073203 45 H 3.491419 3.841730 6.773302 2.726983 2.042216 46 H 4.211114 4.652775 5.474002 2.623819 5.181773 47 H 3.465806 4.391635 6.574593 3.942370 5.961596 48 H 4.611163 3.471376 4.882540 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434651 6.429276 0.000000 9 N 9.178089 11.261155 7.633483 0.000000 10 C 1.321678 1.358174 5.728697 9.946120 0.000000 11 C 2.204004 1.321411 5.667077 11.340670 2.086282 12 C 2.432036 3.602659 3.376794 10.053729 3.471245 13 C 3.301938 4.417502 2.973570 10.018736 4.295436 14 C 4.608445 5.901382 2.478528 10.053491 5.729354 15 C 5.741656 6.939648 3.172838 10.364796 6.787843 16 C 4.703142 6.428531 1.304543 8.894709 5.976557 17 C 6.014582 8.032198 2.306601 7.760989 7.330970 18 C 5.229330 7.360726 1.378566 6.863256 6.534607 19 C 8.242612 10.384632 6.487647 1.162970 9.095877 20 C 5.618647 7.859334 2.462813 5.393771 6.839202 21 C 6.527122 8.782885 3.732502 4.832395 7.702814 22 C 7.254014 9.505560 4.877742 3.510052 8.320532 23 C 7.185691 9.394225 5.090325 2.592351 8.158663 24 C 6.367265 8.532835 4.251915 3.511815 7.342866 25 C 5.532792 7.727656 2.870872 4.834555 6.643167 26 C 4.040225 4.387076 4.430798 11.355584 4.673325 27 C 4.418603 4.497352 5.187960 11.523990 4.802082 28 C 5.508322 5.082053 6.537528 12.838382 5.656920 29 C 6.200744 5.544850 7.212198 13.928792 6.332925 30 C 5.937997 5.451331 6.692971 13.799929 6.235314 31 C 4.926525 4.892786 5.367634 12.579616 5.455465 32 H 2.100652 2.150704 6.345835 9.643943 1.081798 33 H 3.232811 2.148434 6.164834 12.287103 3.146260 34 H 3.236934 5.018451 1.923269 8.170296 4.374824 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883010 8.920785 3.350368 7.716595 8.183115 37 H 6.890701 9.102508 4.073079 5.635881 8.091119 38 H 8.082427 10.314768 5.836246 3.491381 9.116758 39 H 6.632119 8.682451 4.892000 3.495051 7.487219 40 H 5.126879 7.214422 2.524152 5.648955 6.214552 41 H 4.205634 4.556730 4.930910 10.716225 4.600326 42 H 7.149775 6.273206 8.285407 14.930587 7.160737 43 H 6.734086 6.123880 7.453805 14.712530 7.004725 44 H 3.259347 3.960023 4.091316 10.986352 4.117526 45 H 2.515488 4.185657 2.765594 9.230701 3.745524 46 H 5.641784 6.968403 2.991345 9.638841 6.671274 47 H 6.638333 7.928667 3.469657 10.542122 7.746927 48 H 6.090851 6.953590 4.180228 11.327960 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386285 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896511 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969472 2.523073 1.504214 2.481359 17 C 7.211721 4.789066 4.819099 3.915589 4.673557 18 C 6.672459 4.387704 4.272788 3.671321 4.347498 19 C 10.377977 8.975826 8.934455 8.921990 9.263420 20 C 7.387289 5.369412 5.286382 4.934339 5.478749 21 C 8.374887 6.411894 6.531470 6.147079 6.769749 22 C 9.255028 7.492891 7.598795 7.345470 7.885332 23 C 9.259110 7.685867 7.634347 7.544825 7.934189 24 C 8.374600 6.841808 6.603045 6.599905 6.872071 25 C 7.397452 5.642487 5.347177 5.237728 5.561893 26 C 3.316197 2.517892 1.524981 2.537841 2.998738 27 C 3.735561 3.585940 2.534092 3.623080 3.665550 28 C 4.403935 4.727779 3.809470 4.770807 4.657943 29 C 4.715026 5.087900 4.353908 5.125970 5.096592 30 C 4.383790 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632456 7.638492 33 H 1.081084 2.861279 3.589952 4.875657 5.919127 34 H 4.381085 2.658090 1.923804 2.480357 3.077307 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130257 5.747207 5.878397 4.951789 5.672672 37 H 8.615769 6.563360 6.822469 6.313261 7.047947 38 H 10.091269 8.353766 8.560452 8.276654 8.864352 39 H 8.625388 7.299640 6.944818 7.075910 7.213842 40 H 6.849639 5.155471 4.630775 4.613399 4.789705 41 H 4.018567 3.824974 2.724823 3.863038 3.818562 42 H 5.547996 6.136044 5.437770 6.176810 6.060451 43 H 5.032422 5.080069 4.700885 5.099366 5.350147 44 H 2.725444 1.091295 2.189207 2.816849 4.227863 45 H 3.301901 1.091380 2.177689 2.730017 4.176174 46 H 6.076302 4.224451 2.785717 2.169520 1.092367 47 H 6.848963 4.712429 3.515193 2.172167 1.093082 48 H 5.880670 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767792 27 C 4.873461 7.239191 6.556105 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992131 8.556429 12.919285 9.552185 30 C 5.874460 8.221717 7.968681 12.739381 9.100331 31 C 4.532894 6.859824 6.616178 11.498361 7.771877 32 H 6.759466 7.926036 7.041833 8.887171 7.135286 33 H 5.733875 7.630297 7.224155 11.294907 8.086359 34 H 2.436318 4.187176 3.172122 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829344 2.742439 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034054 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622502 43 H 6.519901 8.782623 8.670869 13.633833 9.877282 44 H 3.386220 5.145625 5.014325 9.892368 6.135865 45 H 2.552526 3.923285 3.538362 8.138932 4.486229 46 H 2.767249 4.799251 4.189989 8.574629 5.085815 47 H 2.690992 4.482875 4.394824 9.432149 5.580343 48 H 3.436270 5.707383 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082600 9.038866 7.930657 6.719313 27 C 8.705469 9.614345 9.370981 8.149450 7.063851 28 C 10.088789 10.997929 10.730239 9.486768 8.425427 29 C 10.851022 11.859846 11.718469 10.529487 9.386769 30 C 10.333763 11.442487 11.463917 10.369441 9.137860 31 C 8.979630 10.112095 10.194820 9.152681 7.889552 32 H 7.905820 8.355933 8.091672 7.332419 6.823943 33 H 9.102253 10.066489 10.126401 9.223668 8.166968 34 H 5.112893 6.007118 5.854243 4.737404 3.545486 35 H 6.804307 8.074510 8.404142 7.546731 6.171444 36 H 2.932483 4.252815 5.275412 5.287550 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676759 7.403522 6.419215 42 H 11.928311 12.926136 12.755881 11.546294 10.425415 43 H 11.064425 12.225355 12.329758 11.281033 10.016774 44 H 7.100238 8.259296 8.573397 7.796346 6.559611 45 H 5.426209 6.528708 6.830071 6.111417 4.920038 46 H 6.442877 7.429723 7.308385 6.150475 4.920324 47 H 6.778483 7.934061 8.088426 7.122532 5.810875 48 H 7.832887 8.935624 8.935811 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645131 5.637820 6.466846 7.232450 7.238916 33 H 3.156616 3.668844 4.082612 4.086028 3.621153 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000503 5.057351 4.104270 36 H 7.302353 8.315329 9.603056 10.032399 9.217268 37 H 8.342480 9.148851 10.519222 11.167784 10.526100 38 H 10.060720 10.638002 12.023840 12.856389 12.392940 39 H 8.154356 8.188482 9.471596 10.606720 10.588461 40 H 5.900463 6.128598 7.467393 8.477619 8.320638 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051195 45 H 3.462574 4.491585 5.717454 6.140465 5.434904 46 H 3.324001 3.654300 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639643 5.960344 5.406271 48 H 2.666760 3.192207 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495168 0.000000 33 H 3.120140 4.161997 0.000000 34 H 4.435994 5.005964 4.958732 0.000000 35 H 2.832797 7.123842 4.789516 3.483054 0.000000 36 H 7.857476 8.727990 8.554350 5.229404 5.206396 37 H 9.148620 8.359671 9.279025 5.640859 6.817417 38 H 11.046506 9.108832 10.906913 7.030402 8.943288 39 H 9.448897 7.389554 9.498254 5.025219 8.085039 40 H 7.131754 6.464399 7.579273 2.761435 5.629921 41 H 3.369445 5.293497 4.221865 3.170551 4.522595 42 H 3.390731 8.017072 4.853226 6.933336 6.064455 43 H 2.136241 8.028726 4.130996 6.557886 4.576312 44 H 2.806422 5.154478 2.687437 3.641699 2.564514 45 H 4.106436 4.594266 3.791861 2.555331 3.019864 46 H 4.248284 7.414985 6.252120 2.655726 3.062789 47 H 4.428776 8.594208 6.840474 3.887188 2.514402 48 H 3.065555 7.890624 5.742577 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313408 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301535 4.959275 4.305051 0.000000 40 H 4.762314 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811206 10.096625 7.340877 5.439268 42 H 11.095207 12.250931 13.928000 11.582119 9.495999 43 H 9.728921 11.173588 13.144603 11.552262 9.241160 44 H 6.036954 7.111124 9.066911 8.311487 6.116860 45 H 4.829000 5.526262 7.347018 6.683734 4.608240 46 H 5.810310 6.879190 8.455286 6.376669 4.040563 47 H 5.373038 6.965495 8.863761 7.540653 5.153437 48 H 6.703479 8.112982 9.925167 8.087683 5.702441 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199674 6.085394 1.772528 0.000000 46 H 3.495125 6.394539 6.057685 4.767560 4.406539 47 H 4.897051 6.874103 5.985671 4.912790 4.822187 48 H 3.556632 5.132394 4.544118 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586070336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000015 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3168 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 3052 2483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000103 -0.000000063 -0.000000217 2 9 0.000000182 0.000000569 0.000000315 3 9 0.000000241 0.000000888 0.000000213 4 8 0.000000045 0.000000121 -0.000000040 5 7 0.000000126 0.000000082 0.000000339 6 7 0.000000131 -0.000000115 0.000000658 7 7 0.000000067 0.000000109 0.000000788 8 7 -0.000000128 -0.000000126 -0.000000241 9 7 -0.000000414 -0.000001279 -0.000000644 10 6 0.000000171 -0.000000273 0.000000621 11 6 0.000000242 0.000000204 0.000000742 12 6 0.000000075 -0.000000013 0.000000312 13 6 0.000000085 0.000000318 0.000000106 14 6 0.000000002 0.000000229 -0.000000091 15 6 0.000000039 0.000000420 -0.000000298 16 6 0.000000032 -0.000000008 -0.000000198 17 6 -0.000000140 -0.000000360 -0.000000335 18 6 -0.000000146 -0.000000358 -0.000000262 19 6 -0.000000368 -0.000001169 -0.000000574 20 6 -0.000000213 -0.000000559 -0.000000362 21 6 -0.000000251 -0.000000773 -0.000000422 22 6 -0.000000269 -0.000000997 -0.000000468 23 6 -0.000000351 -0.000000907 -0.000000511 24 6 -0.000000278 -0.000000701 -0.000000516 25 6 -0.000000186 -0.000000562 -0.000000400 26 6 0.000000152 0.000000493 0.000000229 27 6 0.000000176 0.000000575 0.000000156 28 6 0.000000202 0.000000807 0.000000269 29 6 0.000000276 0.000000968 0.000000345 30 6 0.000000280 0.000000869 0.000000353 31 6 0.000000187 0.000000659 0.000000288 32 1 0.000000120 -0.000000263 0.000000723 33 1 0.000000254 0.000000310 0.000000762 34 1 -0.000000008 -0.000000017 -0.000000038 35 1 0.000000053 0.000000335 -0.000000013 36 1 -0.000000171 -0.000000509 -0.000000351 37 1 -0.000000259 -0.000000816 -0.000000355 38 1 -0.000000346 -0.000001160 -0.000000482 39 1 -0.000000270 -0.000000678 -0.000000518 40 1 -0.000000175 -0.000000334 -0.000000422 41 1 0.000000123 0.000000469 0.000000084 42 1 0.000000327 0.000001128 0.000000417 43 1 0.000000306 0.000000976 0.000000458 44 1 0.000000133 0.000000176 0.000000382 45 1 0.000000029 -0.000000079 0.000000288 46 1 -0.000000025 0.000000361 -0.000000392 47 1 -0.000000024 0.000000433 -0.000000444 48 1 0.000000066 0.000000620 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000020 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= -3.50D-11 DEPred=-7.54D-12 R= 4.64D+00 Trust test= 4.64D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00234 0.00247 0.00304 0.00397 0.00463 Eigenvalues --- 0.00816 0.00955 0.01348 0.01493 0.01631 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02288 0.02303 0.02416 Eigenvalues --- 0.02476 0.02493 0.03125 0.04533 0.04730 Eigenvalues --- 0.04828 0.05164 0.05496 0.05569 0.05588 Eigenvalues --- 0.05797 0.06124 0.06324 0.06631 0.07315 Eigenvalues --- 0.07497 0.08469 0.08792 0.09852 0.12589 Eigenvalues --- 0.15133 0.15496 0.15804 0.15940 0.15966 Eigenvalues --- 0.15992 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16045 0.16147 0.16215 0.17077 0.18853 Eigenvalues --- 0.19310 0.19482 0.20917 0.21801 0.22049 Eigenvalues --- 0.22467 0.22659 0.23045 0.23407 0.23703 Eigenvalues --- 0.24072 0.24515 0.24667 0.24849 0.25027 Eigenvalues --- 0.25071 0.25214 0.25813 0.26134 0.27018 Eigenvalues --- 0.27462 0.28813 0.29386 0.30250 0.31373 Eigenvalues --- 0.32701 0.33718 0.34443 0.34463 0.34527 Eigenvalues --- 0.34697 0.34722 0.34834 0.34975 0.35354 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35736 0.35986 0.36120 0.36721 0.36892 Eigenvalues --- 0.39567 0.40622 0.41169 0.42109 0.42353 Eigenvalues --- 0.43164 0.44088 0.45295 0.45564 0.46549 Eigenvalues --- 0.46767 0.46932 0.47115 0.47514 0.47818 Eigenvalues --- 0.47996 0.48554 0.49242 0.51152 0.52454 Eigenvalues --- 0.53174 0.54196 0.54449 0.56470 0.59399 Eigenvalues --- 0.64620 0.67533 1.26378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.65392860D-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= 2.34440114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 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0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.375208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977252 6.694372 2 9 0 -2.005374 10.811606 2.790466 3 9 0 2.380433 9.362867 -0.051218 4 8 0 1.084755 8.431530 4.468648 5 7 0 1.112906 11.207001 5.095353 6 7 0 2.111528 10.935102 5.962642 7 7 0 2.702783 12.624639 4.577916 8 7 0 -0.487056 7.380676 6.491406 9 7 0 3.763371 4.203117 11.978396 10 6 0 3.037979 11.809909 5.611597 11 6 0 1.483550 12.211763 4.279368 12 6 0 -0.111177 10.438711 5.109425 13 6 0 -0.054418 9.196620 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363105 7.114364 3.453560 16 6 0 -1.472198 7.893353 5.806944 17 6 0 -2.182724 7.278568 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980396 4.686034 11.266889 20 6 0 0.125103 6.437944 8.682745 21 6 0 -0.109182 6.369125 10.064295 22 6 0 0.820814 5.793657 10.914438 23 6 0 2.016784 5.278592 10.393129 24 6 0 2.266415 5.349676 9.015733 25 6 0 1.326838 5.924519 8.174056 26 6 0 0.065211 9.648515 2.725257 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324972 10.502240 0.040651 30 6 0 -0.793883 10.863896 0.784490 31 6 0 -0.902677 10.436143 2.097903 32 1 0 3.987971 11.865140 6.126135 33 1 0 0.841865 12.607236 3.504393 34 1 0 0.914044 7.995902 5.326339 35 1 0 -2.211645 8.972412 4.139675 36 1 0 -2.732899 7.070636 8.958192 37 1 0 -1.018900 6.784573 10.485370 38 1 0 0.632234 5.747692 11.981607 39 1 0 3.191804 4.952180 8.612746 40 1 0 1.515701 5.973309 7.107555 41 1 0 1.958477 8.684679 2.413070 42 1 0 0.446206 10.817714 -0.989486 43 1 0 -1.583706 11.472971 0.358734 44 1 0 -0.939517 11.090521 4.826720 45 1 0 -0.259669 10.114530 6.140913 46 1 0 -0.479548 6.497708 3.633356 47 1 0 -2.255033 6.509366 3.635957 48 1 0 -1.366243 7.421429 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441764 3.897757 5.612009 2.845486 0.000000 6 N 5.920273 5.198734 6.221796 3.090979 1.350321 7 N 7.628556 5.352458 5.672032 4.495789 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376027 9 N 9.350309 12.703094 13.162338 9.025008 10.171314 10 C 7.203509 5.864367 6.203858 4.066308 2.082285 11 C 6.599078 4.043496 5.260663 3.805920 1.346386 12 C 4.088016 3.017384 5.830763 2.422731 1.445284 13 C 4.036466 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716405 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715143 6.339952 9.530210 4.984416 5.918960 18 C 2.543650 6.355799 8.782930 4.081286 5.337500 19 C 8.190297 11.585780 12.261007 7.989886 9.170518 20 C 3.983503 7.641126 9.482816 4.759614 6.048888 21 C 4.700519 8.731539 10.839017 6.081962 7.041941 22 C 6.074956 9.958216 11.636893 6.969665 7.953073 23 C 6.765799 10.227047 11.220424 6.775630 8.001841 24 C 6.297188 9.318520 9.916063 5.618729 7.142004 25 C 4.981781 7.998143 8.977050 4.480374 6.117907 26 C 5.265520 2.375785 3.626384 2.357951 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688279 29 C 7.840135 3.617692 2.351920 4.946946 5.164062 30 C 6.926087 2.344010 3.609401 4.797782 4.726214 31 C 5.605755 1.355196 4.068102 3.686298 3.693440 32 H 7.985889 6.939511 6.856037 4.792245 3.124365 33 H 6.789741 3.441039 5.053266 4.292471 2.136650 34 H 4.112712 4.783497 5.739077 0.977009 3.225532 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449580 7.250172 10.609899 6.048348 6.842606 37 H 4.424842 8.740806 11.367619 6.583219 7.290731 38 H 6.772132 10.820226 12.685211 7.990764 8.800887 39 H 7.122528 9.759226 9.755858 5.806813 7.471055 40 H 4.925247 7.378641 7.967741 3.632133 5.621631 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366597 2.555098 4.509434 5.767361 5.456924 44 H 4.157022 2.315206 6.148262 3.360971 2.073203 45 H 3.491418 3.841731 6.773302 2.726983 2.042217 46 H 4.211115 4.652776 5.474003 2.623818 5.181774 47 H 3.465809 4.391635 6.574593 3.942369 5.961596 48 H 4.611165 3.471377 4.882540 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434656 6.429282 0.000000 9 N 9.178099 11.261171 7.633483 0.000000 10 C 1.321678 1.358174 5.728703 9.946136 0.000000 11 C 2.204004 1.321411 5.667081 11.340680 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301936 4.417504 2.973570 10.018737 4.295436 14 C 4.608445 5.901383 2.478528 10.053491 5.729354 15 C 5.741655 6.939650 3.172837 10.364793 6.787842 16 C 4.703145 6.428533 1.304543 8.894709 5.976560 17 C 6.014585 8.032199 2.306601 7.760988 7.330973 18 C 5.229335 7.360730 1.378566 6.863255 6.534613 19 C 8.242622 10.384646 6.487646 1.162970 9.095892 20 C 5.618654 7.859341 2.462813 5.393771 6.839211 21 C 6.527117 8.782878 3.732500 4.832395 7.702810 22 C 7.254011 9.505558 4.877741 3.510052 8.320531 23 C 7.185700 9.394237 5.090325 2.592351 8.158676 24 C 6.367286 8.532861 4.251915 3.511815 7.342892 25 C 5.532813 7.727680 2.870873 4.834555 6.643193 26 C 4.040220 4.387076 4.430798 11.355585 4.673320 27 C 4.418596 4.497354 5.187960 11.523991 4.802077 28 C 5.508314 5.082053 6.537528 12.838383 5.656913 29 C 6.200736 5.544848 7.212198 13.928793 6.332917 30 C 5.937991 5.451327 6.692971 13.799930 6.235307 31 C 4.926520 4.892782 5.367634 12.579617 5.455460 32 H 2.100652 2.150704 6.345842 9.643962 1.081798 33 H 3.232811 2.148434 6.164837 12.287113 3.146260 34 H 3.236935 5.018458 1.923270 8.170297 4.374828 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883014 8.920785 3.350368 7.716593 8.183119 37 H 6.890685 9.102489 4.073076 5.635882 8.091103 38 H 8.082418 10.314757 5.836245 3.491381 9.116750 39 H 6.632149 8.682489 4.892002 3.495051 7.487257 40 H 5.126912 7.214459 2.524154 5.648955 6.214589 41 H 4.205626 4.556735 4.930911 10.716226 4.600322 42 H 7.149767 6.273204 8.285407 14.930588 7.160729 43 H 6.734081 6.123873 7.453804 14.712531 7.004717 44 H 3.259348 3.960021 4.091314 10.986353 4.117526 45 H 2.515490 4.185657 2.765594 9.230702 3.745526 46 H 5.641783 6.968407 2.991344 9.638838 6.671275 47 H 6.638333 7.928669 3.469657 10.542119 7.746928 48 H 6.090848 6.953591 4.180227 11.327957 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386288 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896514 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481359 17 C 7.211719 4.789063 4.819098 3.915589 4.673559 18 C 6.672460 4.387703 4.272788 3.671321 4.347498 19 C 10.377987 8.975828 8.934456 8.921989 9.263417 20 C 7.387293 5.369411 5.286382 4.934339 5.478748 21 C 8.374879 6.411885 6.531465 6.147077 6.769750 22 C 9.255024 7.492884 7.598790 7.345468 7.885332 23 C 9.259118 7.685868 7.634347 7.544825 7.934187 24 C 8.374621 6.841817 6.603050 6.599906 6.872067 25 C 7.397472 5.642497 5.347183 5.237729 5.561888 26 C 3.316200 2.517892 1.524981 2.537841 2.998739 27 C 3.735567 3.585939 2.534092 3.623080 3.665551 28 C 4.403940 4.727779 3.809470 4.770807 4.657944 29 C 4.715028 5.087901 4.353908 5.125970 5.096593 30 C 4.383789 4.399083 3.851565 4.424419 4.637558 31 C 3.688589 3.113799 2.564737 3.127534 3.617184 32 H 3.130947 4.457736 5.221276 6.632456 7.638491 33 H 1.081084 2.861279 3.589957 4.875659 5.919132 34 H 4.381092 2.658090 1.923804 2.480358 3.077307 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130254 5.747205 5.878396 4.951789 5.672673 37 H 8.615748 6.563343 6.822459 6.313257 7.047949 38 H 10.091256 8.353754 8.560446 8.276652 8.864353 39 H 8.625419 7.299655 6.944827 7.075912 7.213836 40 H 6.849671 5.155489 4.630787 4.613401 4.789698 41 H 4.018575 3.824974 2.724823 3.863039 3.818562 42 H 5.547997 6.136044 5.437770 6.176810 6.060452 43 H 5.032419 5.080070 4.700885 5.099366 5.350147 44 H 2.725441 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176174 46 H 6.076307 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880672 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868541 8.753722 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874460 8.221716 7.968681 12.739382 9.100331 31 C 4.532893 6.859823 6.616177 11.498362 7.771877 32 H 6.759469 7.926042 7.041841 8.887189 7.135297 33 H 5.733875 7.630292 7.224155 11.294915 8.086361 34 H 2.436319 4.187176 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034051 2.686794 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768500 6.907815 42 H 7.643535 10.058872 9.632880 13.936943 10.622502 43 H 6.519900 8.782622 8.670868 13.633833 9.877282 44 H 3.386218 5.145621 5.014321 9.892369 6.135863 45 H 2.552526 3.923283 3.538361 8.138933 4.486228 46 H 2.767249 4.799252 4.189988 8.574626 5.085814 47 H 2.690992 4.482878 4.394825 9.432147 5.580343 48 H 3.436270 5.707384 5.404080 10.242597 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038867 7.930662 6.719319 27 C 8.705465 9.614342 9.370982 8.149456 7.063857 28 C 10.088785 10.997925 10.730240 9.486773 8.425433 29 C 10.851017 11.859842 11.718469 10.529492 9.386774 30 C 10.333758 11.442483 11.463918 10.369446 9.137865 31 C 8.979625 10.112091 10.194820 9.152686 7.889557 32 H 7.905818 8.355934 8.091689 7.332449 6.823971 33 H 9.102243 10.066482 10.126408 9.223686 8.166985 34 H 5.112888 6.007115 5.854244 4.737410 3.545493 35 H 6.804305 8.074509 8.404142 7.546732 6.171445 36 H 2.932485 4.252816 5.275410 5.287546 4.290678 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676760 7.403528 6.419221 42 H 11.928306 12.926132 12.755882 11.546299 10.425420 43 H 11.064420 12.225351 12.329759 11.281038 10.016778 44 H 7.100227 8.259288 8.573397 7.796353 6.559618 45 H 5.426199 6.528700 6.830071 6.111426 4.920047 46 H 6.442878 7.429723 7.308382 6.150469 4.920318 47 H 6.778486 7.934063 8.088424 7.122525 5.810868 48 H 7.832888 8.935624 8.935809 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645125 5.637812 6.466836 7.232439 7.238908 33 H 3.156624 3.668857 4.082626 4.086037 3.621157 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000503 5.057351 4.104269 36 H 7.302353 8.315329 9.603055 10.032398 9.217267 37 H 8.342470 9.148843 10.519213 11.167775 10.526091 38 H 10.060713 10.637995 12.023834 12.856383 12.392933 39 H 8.154365 8.188492 9.471605 10.606730 10.588469 40 H 5.900474 6.128609 7.467403 8.477628 8.320647 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324002 3.654301 4.734721 5.439766 5.222877 47 H 4.008387 4.727612 5.639643 5.960344 5.406271 48 H 2.666761 3.192207 3.928296 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495162 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435995 5.005967 4.958740 0.000000 35 H 2.832797 7.123843 4.789515 3.483055 0.000000 36 H 7.857475 8.727996 8.554344 5.229404 5.206397 37 H 9.148611 8.359657 9.279003 5.640851 6.817413 38 H 11.046499 9.108826 10.906899 7.030396 8.943286 39 H 9.448905 7.389597 9.498283 5.025228 8.085041 40 H 7.131764 6.464440 7.579302 2.761450 5.629923 41 H 3.369445 5.293490 4.221880 3.170550 4.522596 42 H 3.390731 8.017061 4.853235 6.933336 6.064454 43 H 2.136240 8.028717 4.130996 6.557886 4.576311 44 H 2.806423 5.154479 2.687432 3.641699 2.564513 45 H 4.106437 4.594268 3.791859 2.555331 3.019867 46 H 4.248285 7.414985 6.252128 2.655725 3.062789 47 H 4.428776 8.594208 6.840476 3.887188 2.514401 48 H 3.065555 7.890620 5.742583 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313416 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301531 4.959276 4.305051 0.000000 40 H 4.762308 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811198 10.096619 7.340888 5.439280 42 H 11.095207 12.250922 13.927994 11.582128 9.496008 43 H 9.728920 11.173578 13.144596 11.552270 9.241169 44 H 6.036949 7.111105 9.066898 8.311500 6.116875 45 H 4.828998 5.526243 7.347005 6.683748 4.608259 46 H 5.810311 6.879192 8.455287 6.376661 4.040553 47 H 5.373041 6.965502 8.863766 7.540643 5.153425 48 H 6.703481 8.112983 9.925167 8.087678 5.702436 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495126 6.394541 6.057686 4.767559 4.406539 47 H 4.897051 6.874103 5.985671 4.912788 4.822188 48 H 3.556632 5.132394 4.544118 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584512127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000008 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2125 321. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 3 cycles NFock= 3 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 -0.000000044 -0.000000089 -0.000000203 2 9 0.000000198 0.000000570 0.000000319 3 9 0.000000229 0.000000889 0.000000225 4 8 0.000000032 0.000000160 -0.000000000 5 7 0.000000117 0.000000027 0.000000556 6 7 0.000000066 -0.000000144 0.000000445 7 7 0.000000229 0.000000084 0.000000780 8 7 -0.000000068 -0.000000144 -0.000000244 9 7 -0.000000400 -0.000001306 -0.000000623 10 6 0.000000115 -0.000000160 0.000000726 11 6 0.000000188 0.000000111 0.000000685 12 6 0.000000115 0.000000109 0.000000314 13 6 0.000000081 0.000000233 0.000000109 14 6 0.000000043 0.000000252 -0.000000094 15 6 -0.000000000 0.000000430 -0.000000309 16 6 -0.000000082 0.000000010 -0.000000167 17 6 -0.000000158 -0.000000349 -0.000000315 18 6 -0.000000141 -0.000000362 -0.000000311 19 6 -0.000000490 -0.000001050 -0.000000697 20 6 -0.000000200 -0.000000553 -0.000000404 21 6 -0.000000247 -0.000000822 -0.000000351 22 6 -0.000000243 -0.000001021 -0.000000494 23 6 -0.000000261 -0.000000974 -0.000000474 24 6 -0.000000268 -0.000000711 -0.000000390 25 6 -0.000000177 -0.000000516 -0.000000421 26 6 0.000000150 0.000000490 0.000000172 27 6 0.000000151 0.000000580 0.000000175 28 6 0.000000228 0.000000812 0.000000229 29 6 0.000000289 0.000000951 0.000000348 30 6 0.000000254 0.000000874 0.000000391 31 6 0.000000194 0.000000643 0.000000283 32 1 0.000000120 -0.000000263 0.000000721 33 1 0.000000242 0.000000328 0.000000732 34 1 -0.000000026 -0.000000005 -0.000000055 35 1 0.000000077 0.000000347 -0.000000011 36 1 -0.000000200 -0.000000485 -0.000000367 37 1 -0.000000266 -0.000000842 -0.000000357 38 1 -0.000000365 -0.000001168 -0.000000501 39 1 -0.000000274 -0.000000652 -0.000000532 40 1 -0.000000159 -0.000000332 -0.000000408 41 1 0.000000111 0.000000473 0.000000091 42 1 0.000000330 0.000001136 0.000000407 43 1 0.000000308 0.000000983 0.000000448 44 1 0.000000124 0.000000161 0.000000420 45 1 0.000000045 -0.000000096 0.000000247 46 1 -0.000000014 0.000000358 -0.000000386 47 1 -0.000000014 0.000000426 -0.000000453 48 1 0.000000064 0.000000607 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000443 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 0.000000022 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= -1.14D-11 DEPred=-2.38D-12 R= 4.79D+00 Trust test= 4.79D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00225 0.00235 0.00311 0.00391 0.00519 Eigenvalues --- 0.00816 0.00953 0.01346 0.01496 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02155 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02291 0.02303 0.02417 Eigenvalues --- 0.02477 0.02492 0.03122 0.04539 0.04734 Eigenvalues --- 0.04849 0.05167 0.05496 0.05569 0.05587 Eigenvalues --- 0.05768 0.06101 0.06326 0.06631 0.07276 Eigenvalues --- 0.07513 0.08469 0.08802 0.09845 0.12601 Eigenvalues --- 0.15135 0.15505 0.15797 0.15940 0.15971 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16145 0.16217 0.17082 0.18832 Eigenvalues --- 0.19328 0.19545 0.20969 0.21813 0.22048 Eigenvalues --- 0.22456 0.22605 0.23046 0.23407 0.23703 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26138 0.27028 Eigenvalues --- 0.27463 0.28781 0.29387 0.30250 0.31379 Eigenvalues --- 0.32701 0.33719 0.34443 0.34463 0.34527 Eigenvalues --- 0.34695 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35447 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35986 0.36121 0.36703 0.36888 Eigenvalues --- 0.39565 0.40645 0.41146 0.42045 0.42357 Eigenvalues --- 0.43164 0.44080 0.45310 0.45612 0.46558 Eigenvalues --- 0.46769 0.46936 0.47133 0.47513 0.47815 Eigenvalues --- 0.47992 0.48547 0.49252 0.51152 0.52483 Eigenvalues --- 0.53167 0.54195 0.54459 0.56459 0.59401 Eigenvalues --- 0.64635 0.67511 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-9.93764729D-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= 2.24727377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -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 0.000013 0.000004 NO Predicted change in Energy=-4.020351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977252 6.694373 2 9 0 -2.005374 10.811609 2.790466 3 9 0 2.380427 9.362861 -0.051221 4 8 0 1.084753 8.431530 4.468648 5 7 0 1.112910 11.206999 5.095352 6 7 0 2.111527 10.935101 5.962648 7 7 0 2.702796 12.624625 4.577913 8 7 0 -0.487057 7.380679 6.491408 9 7 0 3.763375 4.203123 11.978396 10 6 0 3.037983 11.809902 5.611601 11 6 0 1.483562 12.211753 4.279361 12 6 0 -0.111175 10.438713 5.109424 13 6 0 -0.054419 9.196621 4.176825 14 6 0 -1.350910 8.340590 4.375886 15 6 0 -1.363111 7.114367 3.453562 16 6 0 -1.472200 7.893356 5.806946 17 6 0 -2.182725 7.278568 8.051758 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980399 4.686039 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109192 6.369104 10.064293 22 6 0 0.820805 5.793637 10.914435 23 6 0 2.016786 5.278596 10.393129 24 6 0 2.266426 5.349701 9.015736 25 6 0 1.326849 5.924543 8.174059 26 6 0 0.065209 9.648515 2.725257 27 6 0 1.182086 9.293444 1.967005 28 6 0 1.293242 9.720934 0.652485 29 6 0 0.324969 10.502237 0.040650 30 6 0 -0.793885 10.863897 0.784490 31 6 0 -0.902678 10.436144 2.097903 32 1 0 3.987973 11.865133 6.126144 33 1 0 0.841883 12.607223 3.504381 34 1 0 0.914042 7.995903 5.326339 35 1 0 -2.211646 8.972417 4.139678 36 1 0 -2.732901 7.070635 8.958192 37 1 0 -1.018920 6.784532 10.485367 38 1 0 0.632216 5.747655 11.981603 39 1 0 3.191824 4.952223 8.612751 40 1 0 1.515720 5.973349 7.107561 41 1 0 1.958473 8.684675 2.413068 42 1 0 0.446202 10.817711 -0.989488 43 1 0 -1.583707 11.472972 0.358733 44 1 0 -0.939513 11.090525 4.826718 45 1 0 -0.259668 10.114533 6.140912 46 1 0 -0.479554 6.497710 3.633356 47 1 0 -2.255039 6.509370 3.635960 48 1 0 -1.366250 7.421432 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441767 3.897759 5.612010 2.845484 0.000000 6 N 5.920272 5.198736 6.221806 3.090982 1.350321 7 N 7.628559 5.352463 5.672029 4.495781 2.192064 8 N 2.556261 5.270061 7.413333 2.768832 4.376024 9 N 9.350309 12.703094 13.162337 9.025007 10.171309 10 C 7.203510 5.864370 6.203865 4.066306 2.082285 11 C 6.599084 4.043499 5.260656 3.805912 1.346386 12 C 4.088020 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716403 3.810748 5.599402 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935759 4.262556 17 C 1.715142 6.339955 9.530210 4.984417 5.918962 18 C 2.543650 6.355801 8.782930 4.081287 5.337500 19 C 8.190297 11.585780 12.261005 7.989885 9.170513 20 C 3.983503 7.641127 9.482816 4.759614 6.048886 21 C 4.700519 8.731547 10.839022 6.081969 7.041955 22 C 6.074956 9.958223 11.636898 6.969671 7.953084 23 C 6.765800 10.227047 11.220423 6.775629 8.001837 24 C 6.297190 9.318514 9.916056 5.618721 7.141985 25 C 4.981782 7.998137 8.977042 4.480364 6.117887 26 C 5.265521 2.375785 3.626384 2.357952 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688281 29 C 7.840136 3.617692 2.351920 4.946946 5.164064 30 C 6.926088 2.344010 3.609401 4.797782 4.726216 31 C 5.605756 1.355196 4.068102 3.686298 3.693442 32 H 7.985887 6.939515 6.856049 4.792245 3.124366 33 H 6.789749 3.441043 5.053248 4.292460 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225529 35 H 2.843150 2.290317 6.229223 3.356639 4.118172 36 H 2.449579 7.250174 10.609899 6.048349 6.842609 37 H 4.424841 8.740820 11.367630 6.583232 7.290759 38 H 6.772131 10.820236 12.685220 7.990773 8.800906 39 H 7.122530 9.759215 9.755845 5.806799 7.471024 40 H 4.925250 7.378629 7.967727 3.632113 5.621595 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133623 43 H 7.366599 2.555099 4.509434 5.767361 5.456926 44 H 4.157028 2.315205 6.148262 3.360971 2.073203 45 H 3.491421 3.841730 6.773302 2.726983 2.042216 46 H 4.211113 4.652775 5.474001 2.623819 5.181773 47 H 3.465805 4.391635 6.574592 3.942370 5.961596 48 H 4.611162 3.471376 4.882540 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434652 6.429277 0.000000 9 N 9.178091 11.261158 7.633483 0.000000 10 C 1.321678 1.358174 5.728698 9.946123 0.000000 11 C 2.204004 1.321411 5.667077 11.340671 2.086282 12 C 2.432036 3.602659 3.376794 10.053730 3.471245 13 C 3.301939 4.417502 2.973570 10.018737 4.295436 14 C 4.608445 5.901381 2.478528 10.053491 5.729354 15 C 5.741657 6.939647 3.172838 10.364795 6.787843 16 C 4.703143 6.428532 1.304543 8.894709 5.976558 17 C 6.014584 8.032201 2.306601 7.760989 7.330972 18 C 5.229332 7.360728 1.378566 6.863255 6.534609 19 C 8.242615 10.384634 6.487646 1.162970 9.095880 20 C 5.618650 7.859336 2.462813 5.393771 6.839205 21 C 6.527129 8.782892 3.732502 4.832395 7.702822 22 C 7.254020 9.505567 4.877743 3.510052 8.320539 23 C 7.185694 9.394227 5.090325 2.592351 8.158665 24 C 6.367263 8.532832 4.251914 3.511815 7.342863 25 C 5.532789 7.727652 2.870871 4.834555 6.643164 26 C 4.040226 4.387076 4.430798 11.355584 4.673325 27 C 4.418604 4.497351 5.187960 11.523990 4.802082 28 C 5.508323 5.082052 6.537528 12.838382 5.656920 29 C 6.200744 5.544849 7.212198 13.928792 6.332925 30 C 5.937997 5.451330 6.692971 13.799929 6.235314 31 C 4.926525 4.892785 5.367634 12.579616 5.455465 32 H 2.100652 2.150704 6.345836 9.643946 1.081798 33 H 3.232811 2.148434 6.164834 12.287104 3.146260 34 H 3.236935 5.018451 1.923269 8.170296 4.374825 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883012 8.920788 3.350368 7.716596 8.183118 37 H 6.890712 9.102520 4.073080 5.635881 8.091131 38 H 8.082436 10.314778 5.836247 3.491381 9.116769 39 H 6.632113 8.682444 4.892000 3.495051 7.487212 40 H 5.126870 7.214412 2.524150 5.648954 6.214542 41 H 4.205635 4.556729 4.930910 10.716225 4.600327 42 H 7.149775 6.273205 8.285407 14.930587 7.160737 43 H 6.734086 6.123878 7.453805 14.712530 7.004724 44 H 3.259347 3.960023 4.091316 10.986353 4.117526 45 H 2.515488 4.185657 2.765594 9.230702 3.745524 46 H 5.641785 6.968402 2.991346 9.638841 6.671275 47 H 6.638334 7.928667 3.469657 10.542121 7.746928 48 H 6.090852 6.953589 4.180228 11.327959 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386284 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969472 2.523073 1.504214 2.481358 17 C 7.211723 4.789067 4.819100 3.915589 4.673557 18 C 6.672461 4.387706 4.272789 3.671321 4.347498 19 C 10.377979 8.975827 8.934455 8.921990 9.263419 20 C 7.387290 5.369413 5.286383 4.934339 5.478749 21 C 8.374894 6.411899 6.531473 6.147080 6.769748 22 C 9.255035 7.492895 7.598797 7.345470 7.885331 23 C 9.259112 7.685868 7.634347 7.544826 7.934189 24 C 8.374597 6.841806 6.603043 6.599905 6.872072 25 C 7.397448 5.642485 5.347175 5.237727 5.561893 26 C 3.316196 2.517892 1.524981 2.537841 2.998738 27 C 3.735560 3.585940 2.534092 3.623080 3.665550 28 C 4.403934 4.727779 3.809470 4.770807 4.657943 29 C 4.715025 5.087901 4.353908 5.125970 5.096592 30 C 4.383789 4.399083 3.851565 4.424419 4.637557 31 C 3.688589 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632456 7.638493 33 H 1.081084 2.861279 3.589951 4.875656 5.919126 34 H 4.381085 2.658090 1.923804 2.480357 3.077307 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130259 5.747209 5.878397 4.951789 5.672671 37 H 8.615779 6.563368 6.822473 6.313263 7.047946 38 H 10.091277 8.353772 8.560455 8.276655 8.864350 39 H 8.625381 7.299636 6.944815 7.075909 7.213843 40 H 6.849630 5.155465 4.630770 4.613398 4.789707 41 H 4.018566 3.824975 2.724823 3.863038 3.818561 42 H 5.547994 6.136044 5.437770 6.176810 6.060451 43 H 5.032421 5.080069 4.700885 5.099366 5.350147 44 H 2.725444 1.091295 2.189207 2.816849 4.227863 45 H 3.301902 1.091380 2.177689 2.730018 4.176174 46 H 6.076301 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556105 10.533278 7.373755 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992131 8.556429 12.919285 9.552185 30 C 5.874460 8.221718 7.968682 12.739381 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771878 32 H 6.759466 7.926039 7.041835 8.887174 7.135289 33 H 5.733875 7.630299 7.224156 11.294908 8.086360 34 H 2.436318 4.187176 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215448 6.607433 2.940127 37 H 4.829345 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034055 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782624 8.670870 13.633833 9.877283 44 H 3.386221 5.145627 5.014325 9.892369 6.135866 45 H 2.552527 3.923287 3.538364 8.138933 4.486231 46 H 2.767249 4.799250 4.189988 8.574628 5.085815 47 H 2.690991 4.482874 4.394823 9.432149 5.580342 48 H 3.436270 5.707382 5.404080 10.242600 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040299 9.082602 9.038867 7.930655 6.719312 27 C 8.705471 9.614347 9.370981 8.149448 7.063849 28 C 10.088791 10.997931 10.730239 9.486766 8.425425 29 C 10.851024 11.859848 11.718469 10.529486 9.386767 30 C 10.333766 11.442489 11.463917 10.369439 9.137859 31 C 8.979633 10.112097 10.194820 9.152680 7.889551 32 H 7.905828 8.355941 8.091676 7.332416 6.823939 33 H 9.102259 10.066494 10.126403 9.223665 8.166964 34 H 5.112895 6.007120 5.854244 4.737403 3.545484 35 H 6.804308 8.074511 8.404142 7.546731 6.171443 36 H 2.932482 4.252815 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257018 9.051278 8.676759 7.403520 6.419213 42 H 11.928313 12.926138 12.755881 11.546292 10.425413 43 H 11.064428 12.225358 12.329759 11.281032 10.016772 44 H 7.100242 8.259300 8.573398 7.796344 6.559608 45 H 5.426214 6.528713 6.830072 6.111415 4.920035 46 H 6.442876 7.429721 7.308384 6.150475 4.920324 47 H 6.778480 7.934059 8.088426 7.122533 5.810877 48 H 7.832887 8.935623 8.935811 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645131 5.637820 6.466847 7.232450 7.238916 33 H 3.156614 3.668842 4.082610 4.086025 3.621151 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342484 9.148855 10.519226 11.167788 10.526104 38 H 10.060723 10.638004 12.023843 12.856392 12.392943 39 H 8.154353 8.188479 9.471592 10.606717 10.588458 40 H 5.900459 6.128593 7.467389 8.477615 8.320634 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928002 4.985123 4.051195 45 H 3.462574 4.491585 5.717454 6.140465 5.434905 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008387 4.727612 5.639642 5.960343 5.406271 48 H 2.666760 3.192207 3.928296 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495168 0.000000 33 H 3.120138 4.161997 0.000000 34 H 4.435994 5.005965 4.958731 0.000000 35 H 2.832797 7.123842 4.789516 3.483054 0.000000 36 H 7.857476 8.727992 8.554352 5.229404 5.206396 37 H 9.148625 8.359683 9.279034 5.640863 6.817419 38 H 11.046509 9.108844 10.906921 7.030404 8.943289 39 H 9.448894 7.389546 9.498247 5.025215 8.085037 40 H 7.131750 6.464390 7.579264 2.761430 5.629919 41 H 3.369445 5.293498 4.221863 3.170550 4.522595 42 H 3.390731 8.017073 4.853224 6.933336 6.064455 43 H 2.136241 8.028726 4.130994 6.557886 4.576312 44 H 2.806422 5.154479 2.687438 3.641699 2.564513 45 H 4.106436 4.594266 3.791862 2.555331 3.019865 46 H 4.248284 7.414986 6.252118 2.655726 3.062789 47 H 4.428776 8.594209 6.840472 3.887189 2.514402 48 H 3.065555 7.890624 5.742575 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313406 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301536 4.959275 4.305051 0.000000 40 H 4.762315 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811210 10.096628 7.340874 5.439263 42 H 11.095207 12.250935 13.928003 11.582115 9.495995 43 H 9.728922 11.173592 13.144606 11.552259 9.241157 44 H 6.036955 7.111131 9.066916 8.311483 6.116854 45 H 4.829002 5.526270 7.347024 6.683729 4.608234 46 H 5.810309 6.879188 8.455284 6.376670 4.040565 47 H 5.373037 6.965492 8.863758 7.540655 5.153441 48 H 6.703479 8.112981 9.925166 8.087684 5.702442 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199675 6.085394 1.772528 0.000000 46 H 3.495124 6.394539 6.057685 4.767560 4.406540 47 H 4.897050 6.874102 5.985671 4.912789 4.822187 48 H 3.556632 5.132394 4.544118 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585771674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000098 -0.000000078 -0.000000188 2 9 0.000000182 0.000000568 0.000000322 3 9 0.000000239 0.000000891 0.000000211 4 8 0.000000049 0.000000125 -0.000000052 5 7 0.000000105 -0.000000040 0.000000451 6 7 0.000000097 -0.000000092 0.000000560 7 7 0.000000216 0.000000073 0.000000864 8 7 -0.000000125 -0.000000103 -0.000000293 9 7 -0.000000450 -0.000001263 -0.000000673 10 6 0.000000143 -0.000000194 0.000000590 11 6 0.000000198 0.000000197 0.000000754 12 6 0.000000112 0.000000037 0.000000320 13 6 0.000000067 0.000000316 0.000000104 14 6 0.000000029 0.000000235 -0.000000091 15 6 0.000000027 0.000000420 -0.000000298 16 6 0.000000066 -0.000000040 -0.000000155 17 6 -0.000000184 -0.000000352 -0.000000317 18 6 -0.000000165 -0.000000347 -0.000000300 19 6 -0.000000271 -0.000001212 -0.000000494 20 6 -0.000000199 -0.000000569 -0.000000327 21 6 -0.000000277 -0.000000765 -0.000000425 22 6 -0.000000319 -0.000000976 -0.000000470 23 6 -0.000000356 -0.000000914 -0.000000498 24 6 -0.000000273 -0.000000695 -0.000000558 25 6 -0.000000202 -0.000000541 -0.000000445 26 6 0.000000158 0.000000496 0.000000204 27 6 0.000000166 0.000000579 0.000000157 28 6 0.000000202 0.000000804 0.000000273 29 6 0.000000288 0.000000968 0.000000343 30 6 0.000000277 0.000000869 0.000000359 31 6 0.000000195 0.000000642 0.000000292 32 1 0.000000101 -0.000000268 0.000000714 33 1 0.000000218 0.000000335 0.000000712 34 1 -0.000000019 -0.000000025 -0.000000014 35 1 0.000000058 0.000000344 -0.000000018 36 1 -0.000000164 -0.000000506 -0.000000361 37 1 -0.000000249 -0.000000818 -0.000000360 38 1 -0.000000347 -0.000001161 -0.000000464 39 1 -0.000000249 -0.000000689 -0.000000527 40 1 -0.000000175 -0.000000338 -0.000000415 41 1 0.000000118 0.000000473 0.000000085 42 1 0.000000329 0.000001130 0.000000412 43 1 0.000000300 0.000000980 0.000000456 44 1 0.000000129 0.000000173 0.000000382 45 1 0.000000031 -0.000000076 0.000000273 46 1 -0.000000023 0.000000362 -0.000000391 47 1 -0.000000022 0.000000431 -0.000000447 48 1 0.000000067 0.000000617 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000018 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= 2.59D-11 DEPred=-4.02D-12 R=-6.45D+00 Trust test=-6.45D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.62109331D-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= 2.33368392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 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-0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.252180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977249 6.694371 2 9 0 -2.005374 10.811607 2.790466 3 9 0 2.380431 9.362865 -0.051219 4 8 0 1.084754 8.431528 4.468648 5 7 0 1.112908 11.206999 5.095353 6 7 0 2.111529 10.935098 5.962643 7 7 0 2.702788 12.624633 4.577917 8 7 0 -0.487056 7.380677 6.491406 9 7 0 3.763374 4.203123 11.978397 10 6 0 3.037981 11.809904 5.611598 11 6 0 1.483554 12.211760 4.279368 12 6 0 -0.111176 10.438711 5.109425 13 6 0 -0.054418 9.196620 4.176825 14 6 0 -1.350909 8.340588 4.375885 15 6 0 -1.363108 7.114365 3.453560 16 6 0 -1.472199 7.893353 5.806944 17 6 0 -2.182725 7.278565 8.051756 18 6 0 -0.862547 7.032625 7.771372 19 6 0 2.980398 4.686039 11.266890 20 6 0 0.125103 6.437945 8.682745 21 6 0 -0.109185 6.369120 10.064294 22 6 0 0.820812 5.793653 10.914437 23 6 0 2.016785 5.278596 10.393129 24 6 0 2.266419 5.349686 9.015734 25 6 0 1.326842 5.924527 8.174057 26 6 0 0.065211 9.648515 2.725257 27 6 0 1.182089 9.293446 1.967006 28 6 0 1.293244 9.720937 0.652487 29 6 0 0.324971 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436144 2.097903 32 1 0 3.987974 11.865133 6.126137 33 1 0 0.841870 12.607234 3.504393 34 1 0 0.914043 7.995902 5.326339 35 1 0 -2.211645 8.972414 4.139676 36 1 0 -2.732900 7.070632 8.958191 37 1 0 -1.018907 6.784561 10.485369 38 1 0 0.632229 5.747683 11.981606 39 1 0 3.191811 4.952195 8.612748 40 1 0 1.515707 5.973322 7.107557 41 1 0 1.958475 8.684677 2.413069 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583706 11.472973 0.358734 44 1 0 -0.939515 11.090522 4.826719 45 1 0 -0.259669 10.114530 6.140913 46 1 0 -0.479551 6.497709 3.633354 47 1 0 -2.255037 6.509367 3.635957 48 1 0 -1.366247 7.421431 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441766 3.897758 5.612009 2.845486 0.000000 6 N 5.920274 5.198735 6.221798 3.090979 1.350321 7 N 7.628559 5.352460 5.672031 4.495787 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376025 9 N 9.350309 12.703093 13.162337 9.025006 10.171309 10 C 7.203511 5.864368 6.203859 4.066307 2.082285 11 C 6.599082 4.043497 5.260662 3.805919 1.346386 12 C 4.088019 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716403 3.810747 5.599403 2.959282 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715142 6.339954 9.530210 4.984417 5.918962 18 C 2.543650 6.355799 8.782930 4.081286 5.337499 19 C 8.190297 11.585779 12.261006 7.989885 9.170513 20 C 3.983503 7.641126 9.482816 4.759614 6.048885 21 C 4.700519 8.731541 10.839018 6.081963 7.041943 22 C 6.074956 9.958217 11.636894 6.969667 7.953073 23 C 6.765799 10.227046 11.220424 6.775629 8.001837 24 C 6.297189 9.318517 9.916061 5.618726 7.141995 25 C 4.981781 7.998141 8.977047 4.480370 6.117899 26 C 5.265521 2.375785 3.626384 2.357951 3.023888 27 C 6.424482 3.625302 2.348207 2.647751 3.667837 28 C 7.594248 4.079387 1.343648 4.033501 4.688280 29 C 7.840136 3.617692 2.351920 4.946946 5.164063 30 C 6.926088 2.344010 3.609401 4.797782 4.726215 31 C 5.605756 1.355196 4.068102 3.686298 3.693441 32 H 7.985890 6.939513 6.856039 4.792244 3.124365 33 H 6.789745 3.441042 5.053264 4.292470 2.136650 34 H 4.112713 4.783497 5.739078 0.977009 3.225530 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449580 7.250174 10.609899 6.048348 6.842608 37 H 4.424842 8.740809 11.367622 6.583223 7.290738 38 H 6.772132 10.820228 12.685213 7.990766 8.800890 39 H 7.122528 9.759222 9.755854 5.806808 7.471043 40 H 4.925248 7.378637 7.967737 3.632126 5.621618 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133621 43 H 7.366599 2.555098 4.509434 5.767361 5.456925 44 H 4.157027 2.315205 6.148261 3.360971 2.073203 45 H 3.491420 3.841730 6.773302 2.726983 2.042217 46 H 4.211114 4.652775 5.474002 2.623818 5.181774 47 H 3.465806 4.391635 6.574593 3.942370 5.961596 48 H 4.611163 3.471376 4.882540 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434653 6.429279 0.000000 9 N 9.178091 11.261162 7.633483 0.000000 10 C 1.321678 1.358174 5.728700 9.946126 0.000000 11 C 2.204004 1.321411 5.667079 11.340674 2.086282 12 C 2.432036 3.602659 3.376793 10.053728 3.471245 13 C 3.301936 4.417504 2.973569 10.018736 4.295435 14 C 4.608445 5.901383 2.478528 10.053491 5.729354 15 C 5.741655 6.939650 3.172838 10.364796 6.787842 16 C 4.703144 6.428533 1.304543 8.894709 5.976559 17 C 6.014586 8.032200 2.306601 7.760988 7.330974 18 C 5.229333 7.360728 1.378566 6.863255 6.534611 19 C 8.242615 10.384638 6.487646 1.162970 9.095883 20 C 5.618650 7.859337 2.462813 5.393771 6.839206 21 C 6.527118 8.782880 3.732501 4.832395 7.702811 22 C 7.254011 9.505557 4.877742 3.510052 8.320530 23 C 7.185694 9.394230 5.090325 2.592351 8.158668 24 C 6.367275 8.532849 4.251915 3.511815 7.342879 25 C 5.532802 7.727669 2.870873 4.834555 6.643180 26 C 4.040221 4.387077 4.430798 11.355584 4.673321 27 C 4.418597 4.497353 5.187960 11.523990 4.802077 28 C 5.508316 5.082053 6.537528 12.838382 5.656914 29 C 6.200738 5.544849 7.212197 13.928792 6.332919 30 C 5.937993 5.451328 6.692971 13.799929 6.235309 31 C 4.926521 4.892784 5.367633 12.579615 5.455461 32 H 2.100652 2.150704 6.345838 9.643950 1.081798 33 H 3.232811 2.148434 6.164835 12.287107 3.146260 34 H 3.236933 5.018456 1.923269 8.170296 4.374826 35 H 5.085782 6.138600 3.322419 10.949544 6.146258 36 H 6.883015 8.920787 3.350368 7.716594 8.183120 37 H 6.890691 9.102496 4.073077 5.635881 8.091109 38 H 8.082420 10.314760 5.836245 3.491381 9.116752 39 H 6.632134 8.682472 4.892001 3.495051 7.487238 40 H 5.126896 7.214443 2.524153 5.648955 6.214572 41 H 4.205627 4.556734 4.930911 10.716225 4.600322 42 H 7.149769 6.273205 8.285407 14.930586 7.160730 43 H 6.734083 6.123876 7.453804 14.712529 7.004720 44 H 3.259348 3.960021 4.091314 10.986351 4.117526 45 H 2.515490 4.185657 2.765593 9.230700 3.745526 46 H 5.641782 6.968406 2.991346 9.638841 6.671274 47 H 6.638333 7.928669 3.469658 10.542121 7.746927 48 H 6.090848 6.953591 4.180228 11.327959 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386288 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896514 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481359 17 C 7.211721 4.789065 4.819099 3.915589 4.673558 18 C 6.672460 4.387703 4.272788 3.671321 4.347499 19 C 10.377981 8.975825 8.934454 8.921989 9.263419 20 C 7.387290 5.369411 5.286382 4.934339 5.478749 21 C 8.374881 6.411888 6.531467 6.147078 6.769751 22 C 9.255024 7.492885 7.598792 7.345469 7.885333 23 C 9.259113 7.685866 7.634346 7.544825 7.934189 24 C 8.374611 6.841812 6.603047 6.599906 6.872070 25 C 7.397462 5.642492 5.347180 5.237729 5.561891 26 C 3.316200 2.517892 1.524981 2.537842 2.998739 27 C 3.735566 3.585939 2.534092 3.623080 3.665550 28 C 4.403939 4.727779 3.809470 4.770808 4.657943 29 C 4.715028 5.087900 4.353908 5.125970 5.096592 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221276 6.632456 7.638491 33 H 1.081084 2.861279 3.589956 4.875659 5.919132 34 H 4.381090 2.658090 1.923804 2.480358 3.077308 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130256 5.747207 5.878397 4.951789 5.672672 37 H 8.615755 6.563349 6.822462 6.313259 7.047949 38 H 10.091259 8.353758 8.560448 8.276653 8.864353 39 H 8.625405 7.299647 6.944823 7.075911 7.213840 40 H 6.849657 5.155481 4.630781 4.613400 4.789702 41 H 4.018574 3.824974 2.724823 3.863039 3.818562 42 H 5.547998 6.136044 5.437770 6.176810 6.060451 43 H 5.032421 5.080070 4.700885 5.099366 5.350146 44 H 2.725441 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176174 46 H 6.076306 4.224450 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880672 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767792 27 C 4.873461 7.239192 6.556105 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992131 8.556429 12.919285 9.552185 30 C 5.874460 8.221717 7.968681 12.739381 9.100330 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759468 7.926042 7.041838 8.887179 7.135292 33 H 5.733876 7.630295 7.224155 11.294910 8.086360 34 H 2.436319 4.187176 3.172122 7.107402 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742441 2.729791 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622502 43 H 6.519900 8.782623 8.670868 13.633832 9.877281 44 H 3.386219 5.145624 5.014323 9.892367 6.135863 45 H 2.552527 3.923285 3.538361 8.138931 4.486228 46 H 2.767249 4.799251 4.189989 8.574629 5.085816 47 H 2.690992 4.482876 4.394825 9.432149 5.580344 48 H 3.436270 5.707383 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082597 9.038866 7.930659 6.719316 27 C 8.705466 9.614343 9.370981 8.149453 7.063854 28 C 10.088786 10.997926 10.730239 9.486771 8.425430 29 C 10.851018 11.859843 11.718468 10.529490 9.386772 30 C 10.333760 11.442484 11.463917 10.369443 9.137863 31 C 8.979627 10.112092 10.194819 9.152683 7.889555 32 H 7.905818 8.355932 8.091680 7.332434 6.823957 33 H 9.102246 10.066483 10.126404 9.223678 8.166977 34 H 5.112889 6.007115 5.854243 4.737407 3.545489 35 H 6.804306 8.074509 8.404141 7.546732 6.171445 36 H 2.932484 4.252816 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051274 8.676759 7.403525 6.419219 42 H 11.928308 12.926133 12.755881 11.546297 10.425417 43 H 11.064422 12.225352 12.329758 11.281035 10.016776 44 H 7.100231 8.259290 8.573396 7.796349 6.559614 45 H 5.426202 6.528702 6.830070 6.111421 4.920042 46 H 6.442879 7.429724 7.308385 6.150473 4.920322 47 H 6.778486 7.934063 8.088426 7.122529 5.810873 48 H 7.832888 8.935625 8.935811 7.822515 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645126 5.637813 6.466838 7.232441 7.238910 33 H 3.156624 3.668855 4.082624 4.086037 3.621158 34 H 3.196447 3.611175 4.996442 5.879390 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342474 9.148846 10.519216 11.167778 10.526094 38 H 10.060715 10.637997 12.023836 12.856385 12.392935 39 H 8.154361 8.188488 9.471601 10.606725 10.588465 40 H 5.900469 6.128604 7.467399 8.477624 8.320643 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051195 45 H 3.462574 4.491585 5.717454 6.140465 5.434905 46 H 3.324001 3.654300 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639643 5.960344 5.406270 48 H 2.666760 3.192207 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495163 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005965 4.958738 0.000000 35 H 2.832797 7.123842 4.789516 3.483055 0.000000 36 H 7.857476 8.727996 8.554347 5.229404 5.206397 37 H 9.148614 8.359663 9.279010 5.640854 6.817414 38 H 11.046501 9.108827 10.906903 7.030398 8.943287 39 H 9.448901 7.389575 9.498270 5.025223 8.085040 40 H 7.131759 6.464421 7.579290 2.761443 5.629922 41 H 3.369445 5.293490 4.221877 3.170551 4.522596 42 H 3.390731 8.017064 4.853234 6.933336 6.064455 43 H 2.136240 8.028720 4.130998 6.557886 4.576311 44 H 2.806422 5.154479 2.687433 3.641699 2.564513 45 H 4.106436 4.594268 3.791859 2.555331 3.019866 46 H 4.248284 7.414984 6.252126 2.655726 3.062789 47 H 4.428776 8.594208 6.840477 3.887189 2.514401 48 H 3.065555 7.890621 5.742582 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959275 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811201 10.096621 7.340883 5.439275 42 H 11.095207 12.250926 13.927996 11.582123 9.496004 43 H 9.728921 11.173582 13.144598 11.552266 9.241165 44 H 6.036953 7.111112 9.066902 8.311494 6.116868 45 H 4.829001 5.526250 7.347009 6.683741 4.608250 46 H 5.810310 6.879192 8.455288 6.376666 4.040559 47 H 5.373039 6.965500 8.863765 7.540649 5.153431 48 H 6.703480 8.112983 9.925168 8.087682 5.702439 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495125 6.394539 6.057685 4.767559 4.406540 47 H 4.897051 6.874103 5.985670 4.912788 4.822188 48 H 3.556632 5.132394 4.544117 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585268374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000012 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1896. 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 3.11D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2458 1408. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 2 cycles NFock= 2 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 0.000000012 -0.000000104 -0.000000206 2 9 0.000000181 0.000000573 0.000000327 3 9 0.000000198 0.000000896 0.000000253 4 8 0.000000056 0.000000167 -0.000000007 5 7 -0.000000021 0.000000103 0.000000362 6 7 0.000000222 -0.000000287 0.000000699 7 7 0.000000015 -0.000000126 0.000000857 8 7 0.000000071 -0.000000221 -0.000000156 9 7 -0.000000376 -0.000001321 -0.000000601 10 6 0.000000152 0.000000049 0.000000551 11 6 0.000000447 0.000000339 0.000000618 12 6 0.000000022 0.000000039 0.000000312 13 6 0.000000080 0.000000172 0.000000150 14 6 0.000000065 0.000000275 -0.000000109 15 6 -0.000000005 0.000000424 -0.000000322 16 6 -0.000000273 0.000000112 -0.000000253 17 6 -0.000000103 -0.000000347 -0.000000361 18 6 -0.000000225 -0.000000379 -0.000000182 19 6 -0.000000431 -0.000001089 -0.000000640 20 6 -0.000000202 -0.000000550 -0.000000411 21 6 -0.000000235 -0.000000815 -0.000000392 22 6 -0.000000350 -0.000000973 -0.000000462 23 6 -0.000000285 -0.000000957 -0.000000519 24 6 -0.000000248 -0.000000705 -0.000000488 25 6 -0.000000205 -0.000000513 -0.000000385 26 6 0.000000136 0.000000499 0.000000208 27 6 0.000000217 0.000000566 0.000000114 28 6 0.000000237 0.000000823 0.000000196 29 6 0.000000275 0.000000943 0.000000381 30 6 0.000000295 0.000000870 0.000000339 31 6 0.000000147 0.000000688 0.000000260 32 1 0.000000081 -0.000000295 0.000000734 33 1 0.000000249 0.000000277 0.000000778 34 1 -0.000000037 -0.000000003 -0.000000066 35 1 0.000000067 0.000000346 -0.000000011 36 1 -0.000000179 -0.000000480 -0.000000395 37 1 -0.000000258 -0.000000850 -0.000000355 38 1 -0.000000356 -0.000001178 -0.000000489 39 1 -0.000000261 -0.000000658 -0.000000525 40 1 -0.000000149 -0.000000330 -0.000000419 41 1 0.000000119 0.000000463 0.000000103 42 1 0.000000325 0.000001132 0.000000422 43 1 0.000000312 0.000000976 0.000000459 44 1 0.000000120 0.000000174 0.000000413 45 1 0.000000045 -0.000000119 0.000000304 46 1 0.000000002 0.000000346 -0.000000379 47 1 -0.000000014 0.000000434 -0.000000446 48 1 0.000000066 0.000000612 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001321 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000035 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= 1.09D-11 DEPred=-2.25D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.57902305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 -0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 -0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56874 -0.00000 0.00000 -0.00001 -0.00001 -1.56875 D15 2.56798 -0.00000 0.00000 -0.00001 -0.00001 2.56797 D16 0.52850 -0.00000 0.00000 -0.00001 -0.00001 0.52849 D17 1.53702 -0.00000 0.00000 -0.00001 -0.00001 1.53701 D18 -0.60945 -0.00000 0.00000 -0.00001 -0.00001 -0.60946 D19 -2.64893 -0.00000 0.00000 -0.00001 -0.00001 -2.64894 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 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-0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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=-5.290317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977254 6.694375 2 9 0 -2.005373 10.811610 2.790466 3 9 0 2.380426 9.362856 -0.051221 4 8 0 1.084753 8.431531 4.468649 5 7 0 1.112911 11.207001 5.095350 6 7 0 2.111528 10.935106 5.962647 7 7 0 2.702798 12.624625 4.577907 8 7 0 -0.487057 7.380681 6.491410 9 7 0 3.763374 4.203119 11.978394 10 6 0 3.037984 11.809906 5.611598 11 6 0 1.483564 12.211753 4.279356 12 6 0 -0.111174 10.438715 5.109424 13 6 0 -0.054419 9.196622 4.176825 14 6 0 -1.350909 8.340592 4.375888 15 6 0 -1.363111 7.114369 3.453565 16 6 0 -1.472199 7.893359 5.806948 17 6 0 -2.182725 7.278569 8.051759 18 6 0 -0.862547 7.032628 7.771375 19 6 0 2.980398 4.686035 11.266889 20 6 0 0.125102 6.437946 8.682747 21 6 0 -0.109197 6.369094 10.064293 22 6 0 0.820800 5.793626 10.914435 23 6 0 2.016786 5.278593 10.393129 24 6 0 2.266430 5.349709 9.015738 25 6 0 1.326853 5.924552 8.174061 26 6 0 0.065210 9.648514 2.725257 27 6 0 1.182086 9.293442 1.967005 28 6 0 1.293241 9.720931 0.652485 29 6 0 0.324968 10.502234 0.040649 30 6 0 -0.793885 10.863895 0.784489 31 6 0 -0.902678 10.436144 2.097903 32 1 0 3.987974 11.865138 6.126141 33 1 0 0.841885 12.607220 3.504374 34 1 0 0.914041 7.995905 5.326340 35 1 0 -2.211645 8.972419 4.139680 36 1 0 -2.732901 7.070636 8.958193 37 1 0 -1.018928 6.784515 10.485367 38 1 0 0.632208 5.747635 11.981601 39 1 0 3.191831 4.952238 8.612753 40 1 0 1.515727 5.973365 7.107564 41 1 0 1.958472 8.684673 2.413068 42 1 0 0.446202 10.817707 -0.989489 43 1 0 -1.583707 11.472970 0.358732 44 1 0 -0.939513 11.090527 4.826718 45 1 0 -0.259666 10.114536 6.140912 46 1 0 -0.479555 6.497711 3.633359 47 1 0 -2.255040 6.509372 3.635964 48 1 0 -1.366251 7.421433 2.404888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246170 4.793263 0.000000 5 N 5.441769 3.897759 5.612010 2.845484 0.000000 6 N 5.920274 5.198737 6.221808 3.090984 1.350321 7 N 7.628562 5.352462 5.672027 4.495781 2.192064 8 N 2.556260 5.270061 7.413332 2.768832 4.376026 9 N 9.350310 12.703096 13.162336 9.025007 10.171314 10 C 7.203512 5.864370 6.203866 4.066308 2.082285 11 C 6.599086 4.043498 5.260653 3.805911 1.346386 12 C 4.088022 3.017384 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716402 3.810747 5.599401 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935759 4.262557 17 C 1.715142 6.339956 9.530210 4.984417 5.918966 18 C 2.543650 6.355802 8.782930 4.081287 5.337503 19 C 8.190297 11.585781 12.261005 7.989885 9.170517 20 C 3.983503 7.641128 9.482816 4.759615 6.048890 21 C 4.700519 8.731552 10.839025 6.081973 7.041966 22 C 6.074956 9.958227 11.636900 6.969674 7.953094 23 C 6.765800 10.227049 11.220423 6.775630 8.001841 24 C 6.297190 9.318512 9.916052 5.618718 7.141982 25 C 4.981782 7.998135 8.977039 4.480361 6.117884 26 C 5.265522 2.375786 3.626384 2.357952 3.023888 27 C 6.424481 3.625303 2.348207 2.647751 3.667837 28 C 7.594248 4.079387 1.343648 4.033501 4.688281 29 C 7.840136 3.617692 2.351920 4.946946 5.164064 30 C 6.926089 2.344010 3.609401 4.797782 4.726216 31 C 5.605757 1.355196 4.068102 3.686299 3.693442 32 H 7.985890 6.939515 6.856050 4.792246 3.124365 33 H 6.789751 3.441041 5.053243 4.292458 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225530 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449579 7.250176 10.609898 6.048349 6.842613 37 H 4.424841 8.740828 11.367636 6.583238 7.290775 38 H 6.772131 10.820242 12.685224 7.990778 8.800921 39 H 7.122530 9.759211 9.755839 5.806794 7.471017 40 H 4.925250 7.378624 7.967720 3.632105 5.621584 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133622 43 H 7.366600 2.555099 4.509434 5.767361 5.456926 44 H 4.157030 2.315206 6.148262 3.360971 2.073204 45 H 3.491423 3.841731 6.773302 2.726983 2.042217 46 H 4.211112 4.652775 5.474000 2.623819 5.181773 47 H 3.465803 4.391635 6.574592 3.942370 5.961596 48 H 4.611161 3.471375 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434655 6.429278 0.000000 9 N 9.178097 11.261164 7.633483 0.000000 10 C 1.321678 1.358173 5.728700 9.946130 0.000000 11 C 2.204004 1.321411 5.667078 11.340677 2.086281 12 C 2.432036 3.602659 3.376795 10.053733 3.471245 13 C 3.301940 4.417501 2.973570 10.018737 4.295437 14 C 4.608447 5.901381 2.478528 10.053491 5.729354 15 C 5.741659 6.939646 3.172838 10.364794 6.787843 16 C 4.703145 6.428532 1.304543 8.894709 5.976559 17 C 6.014588 8.032204 2.306601 7.760989 7.330976 18 C 5.229336 7.360731 1.378566 6.863256 6.534613 19 C 8.242621 10.384640 6.487646 1.162970 9.095887 20 C 5.618655 7.859341 2.462813 5.393771 6.839210 21 C 6.527142 8.782905 3.732503 4.832395 7.702836 22 C 7.254033 9.505580 4.877743 3.510052 8.320553 23 C 7.185700 9.394233 5.090325 2.592351 8.158672 24 C 6.367261 8.532829 4.251913 3.511815 7.342861 25 C 5.532786 7.727647 2.870870 4.834555 6.643160 26 C 4.040227 4.387074 4.430798 11.355585 4.673325 27 C 4.418606 4.497349 5.187960 11.523990 4.802083 28 C 5.508325 5.082050 6.537528 12.838382 5.656920 29 C 6.200745 5.544847 7.212198 13.928793 6.332924 30 C 5.937998 5.451328 6.692971 13.799930 6.235314 31 C 4.926526 4.892783 5.367634 12.579617 5.455465 32 H 2.100652 2.150704 6.345839 9.643954 1.081798 33 H 3.232811 2.148434 6.164834 12.287109 3.146260 34 H 3.236937 5.018452 1.923269 8.170297 4.374827 35 H 5.085782 6.138600 3.322419 10.949545 6.146258 36 H 6.883017 8.920792 3.350368 7.716597 8.183123 37 H 6.890729 9.102539 4.073081 5.635881 8.091150 38 H 8.082453 10.314796 5.836248 3.491381 9.116788 39 H 6.632106 8.682435 4.891998 3.495051 7.487203 40 H 5.126859 7.214400 2.524148 5.648954 6.214530 41 H 4.205637 4.556728 4.930910 10.716224 4.600328 42 H 7.149776 6.273203 8.285407 14.930587 7.160736 43 H 6.734087 6.123877 7.453805 14.712531 7.004724 44 H 3.259346 3.960024 4.091316 10.986356 4.117526 45 H 2.515487 4.185657 2.765595 9.230705 3.745524 46 H 5.641787 6.968401 2.991346 9.638839 6.671276 47 H 6.638335 7.928666 3.469657 10.542119 7.746928 48 H 6.090854 6.953588 4.180228 11.327958 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969473 2.523073 1.504214 2.481358 17 C 7.211727 4.789070 4.819101 3.915589 4.673555 18 C 6.672464 4.387708 4.272790 3.671321 4.347497 19 C 10.377984 8.975830 8.934456 8.921990 9.263418 20 C 7.387294 5.369416 5.286384 4.934339 5.478748 21 C 8.374905 6.411907 6.531477 6.147081 6.769746 22 C 9.255046 7.492902 7.598801 7.345471 7.885329 23 C 9.259117 7.685871 7.634348 7.544825 7.934187 24 C 8.374594 6.841803 6.603041 6.599904 6.872071 25 C 7.397444 5.642481 5.347172 5.237726 5.561893 26 C 3.316194 2.517892 1.524982 2.537841 2.998738 27 C 3.735557 3.585940 2.534092 3.623080 3.665549 28 C 4.403931 4.727780 3.809470 4.770807 4.657942 29 C 4.715022 5.087901 4.353908 5.125970 5.096591 30 C 4.383787 4.399083 3.851565 4.424419 4.637556 31 C 3.688588 3.113799 2.564737 3.127534 3.617182 32 H 3.130946 4.457736 5.221278 6.632457 7.638494 33 H 1.081084 2.861280 3.589949 4.875654 5.919123 34 H 4.381085 2.658090 1.923804 2.480357 3.077307 35 H 4.916031 2.739052 2.169164 1.093557 2.154789 36 H 8.130263 5.747211 5.878398 4.951789 5.672669 37 H 8.615796 6.563380 6.822480 6.313265 7.047943 38 H 10.091293 8.353782 8.560461 8.276657 8.864348 39 H 8.625373 7.299630 6.944810 7.075907 7.213843 40 H 6.849618 5.155455 4.630763 4.613395 4.789708 41 H 4.018564 3.824975 2.724823 3.863038 3.818561 42 H 5.547992 6.136044 5.437770 6.176810 6.060450 43 H 5.032419 5.080070 4.700885 5.099366 5.350146 44 H 2.725445 1.091295 2.189207 2.816849 4.227863 45 H 3.301902 1.091380 2.177689 2.730018 4.176174 46 H 6.076299 4.224451 2.785716 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544712 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299709 6.767793 27 C 4.873461 7.239192 6.556105 10.533278 7.373755 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579228 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221718 7.968682 12.739382 9.100332 31 C 4.532894 6.859826 6.616179 11.498362 7.771879 32 H 6.759468 7.926043 7.041840 8.887182 7.135295 33 H 5.733875 7.630302 7.224159 11.294912 8.086363 34 H 2.436318 4.187176 3.172123 7.107403 3.783534 35 H 2.119182 4.263136 4.332675 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607434 2.940128 37 H 4.829347 2.742437 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186753 5.883229 4.633996 2.675818 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768499 6.907814 42 H 7.643535 10.058873 9.632881 13.936942 10.622503 43 H 6.519901 8.782625 8.670870 13.633834 9.877283 44 H 3.386221 5.145629 5.014327 9.892372 6.135868 45 H 2.552527 3.923290 3.538366 8.138936 4.486234 46 H 2.767249 4.799249 4.189988 8.574627 5.085814 47 H 2.690991 4.482872 4.394822 9.432146 5.580341 48 H 3.436270 5.707381 5.404079 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040303 9.082605 9.038867 7.930652 6.719309 27 C 8.705475 9.614350 9.370981 8.149445 7.063846 28 C 10.088795 10.997933 10.730239 9.486763 8.425422 29 C 10.851027 11.859851 11.718469 10.529483 9.386764 30 C 10.333770 11.442492 11.463918 10.369437 9.137856 31 C 8.979637 10.112101 10.194821 9.152678 7.889548 32 H 7.905843 8.355956 8.091683 7.332414 6.823936 33 H 9.102270 10.066504 10.126406 9.223661 8.166959 34 H 5.112898 6.007123 5.854244 4.737400 3.545480 35 H 6.804310 8.074513 8.404142 7.546730 6.171442 36 H 2.932481 4.252814 5.275413 5.287553 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257021 9.051280 8.676759 7.403517 6.419209 42 H 11.928316 12.926141 12.755881 11.546289 10.425410 43 H 11.064432 12.225361 12.329760 11.281030 10.016769 44 H 7.100250 8.259307 8.573401 7.796342 6.559605 45 H 5.426223 6.528721 6.830075 6.111413 4.920031 46 H 6.442874 7.429719 7.308383 6.150475 4.920325 47 H 6.778476 7.934055 8.088423 7.122533 5.810877 48 H 7.832885 8.935622 8.935810 7.822515 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645132 5.637822 6.466848 7.232450 7.238916 33 H 3.156611 3.668837 4.082605 4.086021 3.621147 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217269 37 H 8.342491 9.148861 10.519231 11.167794 10.526111 38 H 10.060728 10.638009 12.023848 12.856397 12.392948 39 H 8.154348 8.188473 9.471586 10.606712 10.588453 40 H 5.900452 6.128586 7.467382 8.477608 8.320628 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051195 45 H 3.462574 4.491586 5.717454 6.140466 5.434905 46 H 3.324000 3.654298 4.734718 5.439763 5.222875 47 H 4.008387 4.727611 5.639642 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495168 0.000000 33 H 3.120135 4.161997 0.000000 34 H 4.435994 5.005967 4.958729 0.000000 35 H 2.832797 7.123842 4.789514 3.483054 0.000000 36 H 7.857477 8.727997 8.554356 5.229404 5.206396 37 H 9.148632 8.359704 9.279051 5.640868 6.817422 38 H 11.046515 9.108865 10.906936 7.030408 8.943292 39 H 9.448889 7.389538 9.498239 5.025211 8.085035 40 H 7.131744 6.464378 7.579252 2.761421 5.629917 41 H 3.369445 5.293500 4.221859 3.170550 4.522595 42 H 3.390731 8.017073 4.853219 6.933336 6.064455 43 H 2.136240 8.028725 4.130991 6.557886 4.576312 44 H 2.806423 5.154478 2.687439 3.641699 2.564513 45 H 4.106436 4.594265 3.791862 2.555331 3.019865 46 H 4.248283 7.414988 6.252115 2.655726 3.062789 47 H 4.428776 8.594210 6.840470 3.887188 2.514402 48 H 3.065554 7.890625 5.742572 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313402 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301539 4.959275 4.305051 0.000000 40 H 4.762318 4.300231 4.958608 2.473383 0.000000 41 H 8.212963 8.811215 10.096632 7.340867 5.439255 42 H 11.095207 12.250941 13.928008 11.582110 9.495988 43 H 9.728922 11.173599 13.144612 11.552254 9.241151 44 H 6.036958 7.111143 9.066926 8.311477 6.116846 45 H 4.829006 5.526283 7.347034 6.683723 4.608224 46 H 5.810308 6.879185 8.455281 6.376670 4.040567 47 H 5.373034 6.965486 8.863752 7.540657 5.153445 48 H 6.703477 8.112980 9.925164 8.087684 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495123 6.394537 6.057684 4.767559 4.406540 47 H 4.897050 6.874102 5.985670 4.912789 4.822188 48 H 3.556632 5.132393 4.544117 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584448005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3164 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000177 -0.000000057 -0.000000216 2 9 0.000000202 0.000000565 0.000000314 3 9 0.000000282 0.000000881 0.000000181 4 8 0.000000017 0.000000113 0.000000026 5 7 0.000000222 -0.000000081 0.000000634 6 7 -0.000000036 -0.000000004 0.000000277 7 7 0.000000438 0.000000247 0.000000796 8 7 -0.000000282 -0.000000038 -0.000000378 9 7 -0.000000478 -0.000001246 -0.000000699 10 6 0.000000093 -0.000000337 0.000000787 11 6 -0.000000066 -0.000000022 0.000000798 12 6 0.000000173 0.000000098 0.000000336 13 6 0.000000055 0.000000371 0.000000052 14 6 -0.000000002 0.000000268 -0.000000070 15 6 0.000000042 0.000000409 -0.000000294 16 6 0.000000290 -0.000000157 -0.000000056 17 6 -0.000000233 -0.000000358 -0.000000270 18 6 -0.000000075 -0.000000318 -0.000000480 19 6 -0.000000328 -0.000001174 -0.000000544 20 6 -0.000000201 -0.000000573 -0.000000304 21 6 -0.000000281 -0.000000782 -0.000000377 22 6 -0.000000183 -0.000001034 -0.000000493 23 6 -0.000000364 -0.000000912 -0.000000484 24 6 -0.000000282 -0.000000716 -0.000000432 25 6 -0.000000159 -0.000000550 -0.000000483 26 6 0.000000143 0.000000493 0.000000171 27 6 0.000000090 0.000000601 0.000000227 28 6 0.000000205 0.000000787 0.000000319 29 6 0.000000273 0.000000984 0.000000311 30 6 0.000000244 0.000000872 0.000000397 31 6 0.000000280 0.000000580 0.000000340 32 1 0.000000156 -0.000000242 0.000000716 33 1 0.000000204 0.000000380 0.000000671 34 1 0.000000012 -0.000000006 -0.000000070 35 1 0.000000061 0.000000325 -0.000000018 36 1 -0.000000186 -0.000000507 -0.000000316 37 1 -0.000000259 -0.000000804 -0.000000363 38 1 -0.000000348 -0.000001149 -0.000000481 39 1 -0.000000271 -0.000000684 -0.000000527 40 1 -0.000000194 -0.000000339 -0.000000399 41 1 0.000000114 0.000000481 0.000000068 42 1 0.000000334 0.000001137 0.000000392 43 1 0.000000297 0.000000986 0.000000447 44 1 0.000000136 0.000000161 0.000000390 45 1 0.000000046 -0.000000055 0.000000200 46 1 -0.000000047 0.000000372 -0.000000399 47 1 -0.000000025 0.000000423 -0.000000453 48 1 0.000000065 0.000000611 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001246 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000042 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= -7.73D-12 DEPred=-5.29D-12 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.84396047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368391D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 -0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 -0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 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 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.462628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977246 6.694370 2 9 0 -2.005374 10.811608 2.790467 3 9 0 2.380430 9.362866 -0.051219 4 8 0 1.084753 8.431527 4.468647 5 7 0 1.112909 11.206997 5.095354 6 7 0 2.111529 10.935095 5.962645 7 7 0 2.702790 12.624630 4.577920 8 7 0 -0.487057 7.380676 6.491406 9 7 0 3.763376 4.203129 11.978397 10 6 0 3.037983 11.809899 5.611600 11 6 0 1.483556 12.211758 4.279370 12 6 0 -0.111176 10.438710 5.109425 13 6 0 -0.054419 9.196619 4.176824 14 6 0 -1.350910 8.340588 4.375884 15 6 0 -1.363110 7.114366 3.453559 16 6 0 -1.472200 7.893352 5.806943 17 6 0 -2.182726 7.278563 8.051755 18 6 0 -0.862547 7.032624 7.771371 19 6 0 2.980399 4.686043 11.266890 20 6 0 0.125103 6.437945 8.682745 21 6 0 -0.109185 6.369120 10.064294 22 6 0 0.820812 5.793654 10.914437 23 6 0 2.016786 5.278599 10.393129 24 6 0 2.266420 5.349689 9.015735 25 6 0 1.326843 5.924529 8.174057 26 6 0 0.065210 9.648515 2.725257 27 6 0 1.182088 9.293446 1.967006 28 6 0 1.293244 9.720937 0.652487 29 6 0 0.324971 10.502241 0.040651 30 6 0 -0.793883 10.863898 0.784491 31 6 0 -0.902678 10.436144 2.097904 32 1 0 3.987975 11.865127 6.126140 33 1 0 0.841873 12.607233 3.504395 34 1 0 0.914042 7.995901 5.326338 35 1 0 -2.211646 8.972414 4.139676 36 1 0 -2.732901 7.070629 8.958190 37 1 0 -1.018908 6.784560 10.485368 38 1 0 0.632229 5.747684 11.981606 39 1 0 3.191813 4.952199 8.612749 40 1 0 1.515708 5.973323 7.107557 41 1 0 1.958475 8.684676 2.413068 42 1 0 0.446205 10.817716 -0.989486 43 1 0 -1.583706 11.472974 0.358735 44 1 0 -0.939514 11.090522 4.826719 45 1 0 -0.259670 10.114529 6.140912 46 1 0 -0.479553 6.497709 3.633352 47 1 0 -2.255039 6.509368 3.635955 48 1 0 -1.366249 7.421433 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441768 3.897759 5.612010 2.845485 0.000000 6 N 5.920275 5.198736 6.221798 3.090978 1.350321 7 N 7.628560 5.352462 5.672032 4.495786 2.192064 8 N 2.556261 5.270060 7.413333 2.768831 4.376023 9 N 9.350309 12.703091 13.162336 9.025005 10.171304 10 C 7.203512 5.864369 6.203860 4.066306 2.082285 11 C 6.599083 4.043499 5.260663 3.805918 1.346386 12 C 4.088021 3.017384 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716403 3.810747 5.599403 2.959282 5.057251 16 C 1.738193 4.230795 7.163819 2.935759 4.262557 17 C 1.715142 6.339954 9.530210 4.984417 5.918962 18 C 2.543650 6.355799 8.782930 4.081286 5.337498 19 C 8.190297 11.585777 12.261005 7.989883 9.170508 20 C 3.983503 7.641125 9.482815 4.759613 6.048883 21 C 4.700519 8.731540 10.839018 6.081963 7.041941 22 C 6.074956 9.958216 11.636894 6.969666 7.953070 23 C 6.765799 10.227045 11.220423 6.775628 8.001832 24 C 6.297189 9.318516 9.916060 5.618725 7.141991 25 C 4.981781 7.998140 8.977047 4.480369 6.117895 26 C 5.265522 2.375785 3.626384 2.357951 3.023888 27 C 6.424482 3.625302 2.348207 2.647751 3.667837 28 C 7.594248 4.079387 1.343649 4.033501 4.688280 29 C 7.840136 3.617692 2.351920 4.946946 5.164064 30 C 6.926089 2.344010 3.609401 4.797782 4.726216 31 C 5.605757 1.355196 4.068102 3.686298 3.693442 32 H 7.985891 6.939513 6.856039 4.792243 3.124366 33 H 6.789747 3.441043 5.053264 4.292469 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225529 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449580 7.250174 10.609899 6.048349 6.842608 37 H 4.424842 8.740808 11.367622 6.583222 7.290736 38 H 6.772132 10.820227 12.685213 7.990766 8.800887 39 H 7.122529 9.759221 9.755853 5.806807 7.471037 40 H 4.925248 7.378637 7.967736 3.632125 5.621614 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133622 43 H 7.366599 2.555098 4.509434 5.767361 5.456926 44 H 4.157029 2.315205 6.148261 3.360971 2.073203 45 H 3.491422 3.841730 6.773302 2.726984 2.042217 46 H 4.211113 4.652775 5.474002 2.623819 5.181774 47 H 3.465805 4.391634 6.574593 3.942370 5.961596 48 H 4.611162 3.471375 4.882540 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434651 6.429277 0.000000 9 N 9.178084 11.261154 7.633483 0.000000 10 C 1.321678 1.358174 5.728698 9.946117 0.000000 11 C 2.204004 1.321411 5.667077 11.340667 2.086282 12 C 2.432036 3.602659 3.376792 10.053725 3.471245 13 C 3.301936 4.417504 2.973569 10.018734 4.295435 14 C 4.608444 5.901383 2.478528 10.053491 5.729354 15 C 5.741655 6.939650 3.172839 10.364798 6.787842 16 C 4.703143 6.428533 1.304543 8.894709 5.976558 17 C 6.014585 8.032200 2.306602 7.760988 7.330973 18 C 5.229331 7.360727 1.378566 6.863255 6.534608 19 C 8.242609 10.384631 6.487646 1.162970 9.095875 20 C 5.618646 7.859334 2.462813 5.393771 6.839202 21 C 6.527115 8.782876 3.732501 4.832395 7.702806 22 C 7.254006 9.505552 4.877742 3.510052 8.320524 23 C 7.185688 9.394224 5.090325 2.592351 8.158661 24 C 6.367269 8.532842 4.251915 3.511815 7.342871 25 C 5.532797 7.727663 2.870873 4.834555 6.643174 26 C 4.040221 4.387077 4.430797 11.355583 4.673322 27 C 4.418597 4.497354 5.187959 11.523989 4.802078 28 C 5.508316 5.082054 6.537528 12.838380 5.656915 29 C 6.200739 5.544850 7.212197 13.928791 6.332920 30 C 5.937993 5.451330 6.692970 13.799927 6.235311 31 C 4.926522 4.892785 5.367633 12.579614 5.455462 32 H 2.100652 2.150704 6.345836 9.643940 1.081798 33 H 3.232811 2.148434 6.164835 12.287101 3.146260 34 H 3.236931 5.018454 1.923269 8.170294 4.374824 35 H 5.085781 6.138601 3.322419 10.949544 6.146258 36 H 6.883014 8.920787 3.350368 7.716594 8.183119 37 H 6.890689 9.102494 4.073077 5.635881 8.091106 38 H 8.082416 10.314755 5.836245 3.491381 9.116747 39 H 6.632126 8.682464 4.892002 3.495051 7.487229 40 H 5.126890 7.214437 2.524153 5.648954 6.214565 41 H 4.205627 4.556733 4.930910 10.716224 4.600322 42 H 7.149770 6.273207 8.285406 14.930585 7.160732 43 H 6.734084 6.123878 7.453804 14.712528 7.004721 44 H 3.259348 3.960021 4.091314 10.986348 4.117526 45 H 2.515490 4.185657 2.765593 9.230698 3.745526 46 H 5.641782 6.968406 2.991347 9.638844 6.671273 47 H 6.638332 7.928669 3.469659 10.542124 7.746927 48 H 6.090848 6.953591 4.180229 11.327961 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386288 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896514 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481359 17 C 7.211721 4.789066 4.819099 3.915589 4.673558 18 C 6.672459 4.387703 4.272788 3.671321 4.347499 19 C 10.377975 8.975823 8.934453 8.921989 9.263421 20 C 7.387287 5.369409 5.286381 4.934339 5.478751 21 C 8.374878 6.411887 6.531466 6.147078 6.769752 22 C 9.255020 7.492883 7.598791 7.345469 7.885334 23 C 9.259108 7.685864 7.634345 7.544825 7.934191 24 C 8.374606 6.841809 6.603046 6.599906 6.872072 25 C 7.397458 5.642490 5.347179 5.237729 5.561893 26 C 3.316201 2.517892 1.524981 2.537842 2.998738 27 C 3.735566 3.585939 2.534092 3.623080 3.665550 28 C 4.403940 4.727779 3.809470 4.770808 4.657943 29 C 4.715030 5.087900 4.353908 5.125970 5.096592 30 C 4.383792 4.399083 3.851565 4.424419 4.637557 31 C 3.688592 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221275 6.632455 7.638490 33 H 1.081084 2.861279 3.589957 4.875660 5.919132 34 H 4.381089 2.658090 1.923804 2.480358 3.077309 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130257 5.747208 5.878397 4.951789 5.672672 37 H 8.615753 6.563349 6.822462 6.313258 7.047949 38 H 10.091256 8.353756 8.560447 8.276653 8.864355 39 H 8.625399 7.299645 6.944822 7.075911 7.213843 40 H 6.849653 5.155478 4.630780 4.613401 4.789705 41 H 4.018574 3.824974 2.724823 3.863039 3.818562 42 H 5.547999 6.136044 5.437770 6.176810 6.060451 43 H 5.032422 5.080069 4.700885 5.099366 5.350146 44 H 2.725441 1.091295 2.189206 2.816849 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176174 46 H 6.076306 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880672 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299706 6.767791 27 C 4.873461 7.239192 6.556104 10.533277 7.373754 28 C 6.128309 8.532100 7.909044 11.868539 8.753721 29 C 6.579229 8.992131 8.556429 12.919284 9.552184 30 C 5.874460 8.221717 7.968681 12.739380 9.100330 31 C 4.532894 6.859824 6.616177 11.498359 7.771876 32 H 6.759467 7.926041 7.041835 8.887169 7.135287 33 H 5.733877 7.630295 7.224154 11.294905 8.086357 34 H 2.436319 4.187176 3.172122 7.107401 3.783532 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742441 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768498 6.907814 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519901 8.782623 8.670868 13.633831 9.877281 44 H 3.386221 5.145626 5.014323 9.892364 6.135863 45 H 2.552527 3.923285 3.538361 8.138929 4.486227 46 H 2.767249 4.799251 4.189990 8.574631 5.085818 47 H 2.690992 4.482876 4.394826 9.432152 5.580345 48 H 3.436270 5.707383 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082596 9.038865 7.930658 6.719315 27 C 8.705466 9.614342 9.370980 8.149452 7.063854 28 C 10.088786 10.997926 10.730238 9.486770 8.425429 29 C 10.851018 11.859842 11.718468 10.529489 9.386771 30 C 10.333759 11.442483 11.463916 10.369442 9.137862 31 C 8.979626 10.112091 10.194818 9.152683 7.889554 32 H 7.905813 8.355926 8.091671 7.332425 6.823950 33 H 9.102244 10.066480 10.126399 9.223673 8.166974 34 H 5.112889 6.007115 5.854242 4.737406 3.545488 35 H 6.804305 8.074509 8.404141 7.546732 6.171445 36 H 2.932484 4.252816 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676759 7.403525 6.419218 42 H 11.928307 12.926133 12.755880 11.546296 10.425417 43 H 11.064421 12.225352 12.329757 11.281034 10.016775 44 H 7.100230 8.259289 8.573394 7.796347 6.559613 45 H 5.426201 6.528701 6.830068 6.111419 4.920040 46 H 6.442881 7.429726 7.308387 6.150476 4.920325 47 H 6.778487 7.934065 8.088429 7.122532 5.810875 48 H 7.832889 8.935626 8.935813 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645127 5.637813 6.466839 7.232443 7.238911 33 H 3.156624 3.668856 4.082625 4.086038 3.621159 34 H 3.196447 3.611175 4.996442 5.879390 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342474 9.148845 10.519216 11.167778 10.526093 38 H 10.060715 10.637997 12.023835 12.856384 12.392934 39 H 8.154360 8.188486 9.471600 10.606724 10.588464 40 H 5.900468 6.128603 7.467398 8.477624 8.320643 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985122 4.051194 45 H 3.462574 4.491585 5.717454 6.140465 5.434905 46 H 3.324001 3.654300 4.734720 5.439765 5.222875 47 H 4.008387 4.727612 5.639643 5.960344 5.406270 48 H 2.666760 3.192208 3.928297 4.235705 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495164 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435995 5.005962 4.958737 0.000000 35 H 2.832797 7.123842 4.789517 3.483055 0.000000 36 H 7.857477 8.727995 8.554348 5.229404 5.206397 37 H 9.148614 8.359659 9.279009 5.640853 6.817414 38 H 11.046500 9.108821 10.906900 7.030397 8.943286 39 H 9.448900 7.389565 9.498265 5.025222 8.085040 40 H 7.131759 6.464413 7.579287 2.761442 5.629922 41 H 3.369445 5.293490 4.221877 3.170551 4.522596 42 H 3.390731 8.017065 4.853236 6.933336 6.064455 43 H 2.136240 8.028722 4.131000 6.557886 4.576312 44 H 2.806421 5.154479 2.687433 3.641699 2.564513 45 H 4.106436 4.594268 3.791859 2.555331 3.019865 46 H 4.248283 7.414983 6.252127 2.655727 3.062789 47 H 4.428776 8.594207 6.840477 3.887190 2.514401 48 H 3.065554 7.890620 5.742583 3.750286 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959275 4.305050 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811201 10.096621 7.340882 5.439274 42 H 11.095207 12.250925 13.927995 11.582123 9.496003 43 H 9.728922 11.173581 13.144597 11.552265 9.241164 44 H 6.036955 7.111112 9.066901 8.311491 6.116866 45 H 4.829001 5.526249 7.347007 6.683738 4.608248 46 H 5.810310 6.879193 8.455290 6.376670 4.040562 47 H 5.373039 6.965501 8.863766 7.540652 5.153435 48 H 6.703480 8.112983 9.925169 8.087685 5.702442 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473493 5.985222 4.530357 0.000000 45 H 4.567435 7.199675 6.085394 1.772528 0.000000 46 H 3.495125 6.394539 6.057684 4.767559 4.406540 47 H 4.897051 6.874103 5.985670 4.912789 4.822188 48 H 3.556633 5.132394 4.544117 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586087809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000023 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000040 -0.000000084 -0.000000247 2 9 0.000000175 0.000000572 0.000000317 3 9 0.000000211 0.000000890 0.000000241 4 8 0.000000006 0.000000161 0.000000045 5 7 0.000000211 0.000000054 0.000000533 6 7 0.000000027 -0.000000212 0.000000476 7 7 0.000000177 0.000000029 0.000000781 8 7 -0.000000041 -0.000000200 -0.000000121 9 7 -0.000000409 -0.000001303 -0.000000633 10 6 0.000000123 -0.000000084 0.000000698 11 6 0.000000195 0.000000182 0.000000631 12 6 0.000000069 0.000000145 0.000000352 13 6 0.000000094 0.000000130 0.000000122 14 6 0.000000033 0.000000263 -0.000000104 15 6 -0.000000001 0.000000436 -0.000000333 16 6 -0.000000134 0.000000118 -0.000000211 17 6 -0.000000078 -0.000000360 -0.000000282 18 6 -0.000000125 -0.000000374 -0.000000293 19 6 -0.000000229 -0.000001210 -0.000000454 20 6 -0.000000215 -0.000000566 -0.000000403 21 6 -0.000000258 -0.000000786 -0.000000434 22 6 -0.000000499 -0.000000909 -0.000000417 23 6 -0.000000317 -0.000000938 -0.000000581 24 6 -0.000000231 -0.000000686 -0.000000630 25 6 -0.000000272 -0.000000479 -0.000000411 26 6 0.000000147 0.000000502 0.000000181 27 6 0.000000163 0.000000580 0.000000158 28 6 0.000000259 0.000000810 0.000000213 29 6 0.000000267 0.000000952 0.000000360 30 6 0.000000255 0.000000880 0.000000377 31 6 0.000000207 0.000000657 0.000000273 32 1 0.000000103 -0.000000271 0.000000722 33 1 0.000000273 0.000000303 0.000000763 34 1 -0.000000026 0.000000023 -0.000000114 35 1 0.000000071 0.000000337 -0.000000009 36 1 -0.000000196 -0.000000487 -0.000000397 37 1 -0.000000245 -0.000000861 -0.000000351 38 1 -0.000000352 -0.000001186 -0.000000450 39 1 -0.000000228 -0.000000678 -0.000000528 40 1 -0.000000142 -0.000000338 -0.000000395 41 1 0.000000120 0.000000466 0.000000091 42 1 0.000000327 0.000001134 0.000000411 43 1 0.000000312 0.000000978 0.000000449 44 1 0.000000133 0.000000150 0.000000428 45 1 0.000000032 -0.000000120 0.000000270 46 1 -0.000000002 0.000000345 -0.000000381 47 1 -0.000000010 0.000000434 -0.000000448 48 1 0.000000065 0.000000600 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001303 RMS 0.000000444 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 0.000000031 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= 4.00D-11 DEPred=-5.46D-12 R=-7.33D+00 Trust test=-7.33D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.50481019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 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2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 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2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000014 0.000004 NO Predicted change in Energy=-5.157664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977253 6.694374 2 9 0 -2.005374 10.811610 2.790465 3 9 0 2.380426 9.362857 -0.051222 4 8 0 1.084753 8.431531 4.468649 5 7 0 1.112912 11.207000 5.095351 6 7 0 2.111527 10.935104 5.962649 7 7 0 2.702800 12.624623 4.577910 8 7 0 -0.487056 7.380682 6.491410 9 7 0 3.763375 4.203121 11.978395 10 6 0 3.037984 11.809902 5.611601 11 6 0 1.483566 12.211751 4.279358 12 6 0 -0.111175 10.438716 5.109423 13 6 0 -0.054419 9.196622 4.176825 14 6 0 -1.350910 8.340592 4.375888 15 6 0 -1.363112 7.114369 3.453564 16 6 0 -1.472200 7.893359 5.806948 17 6 0 -2.182725 7.278568 8.051758 18 6 0 -0.862547 7.032627 7.771374 19 6 0 2.980399 4.686037 11.266889 20 6 0 0.125103 6.437946 8.682747 21 6 0 -0.109196 6.369095 10.064293 22 6 0 0.820801 5.793627 10.914434 23 6 0 2.016786 5.278595 10.393129 24 6 0 2.266431 5.349710 9.015737 25 6 0 1.326853 5.924553 8.174061 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182086 9.293443 1.967005 28 6 0 1.293241 9.720931 0.652484 29 6 0 0.324968 10.502234 0.040648 30 6 0 -0.793885 10.863895 0.784488 31 6 0 -0.902679 10.436144 2.097902 32 1 0 3.987974 11.865133 6.126145 33 1 0 0.841889 12.607220 3.504375 34 1 0 0.914041 7.995905 5.326340 35 1 0 -2.211646 8.972419 4.139680 36 1 0 -2.732901 7.070634 8.958193 37 1 0 -1.018928 6.784516 10.485366 38 1 0 0.632209 5.747637 11.981601 39 1 0 3.191832 4.952239 8.612753 40 1 0 1.515727 5.973366 7.107563 41 1 0 1.958472 8.684674 2.413068 42 1 0 0.446201 10.817707 -0.989490 43 1 0 -1.583708 11.472970 0.358731 44 1 0 -0.939512 11.090528 4.826717 45 1 0 -0.259668 10.114537 6.140911 46 1 0 -0.479555 6.497712 3.633358 47 1 0 -2.255041 6.509372 3.635963 48 1 0 -1.366252 7.421433 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793263 0.000000 5 N 5.441769 3.897761 5.612011 2.845483 0.000000 6 N 5.920273 5.198738 6.221810 3.090983 1.350321 7 N 7.628562 5.352465 5.672028 4.495779 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376024 9 N 9.350310 12.703096 13.162336 9.025007 10.171311 10 C 7.203511 5.864372 6.203868 4.066306 2.082285 11 C 6.599087 4.043501 5.260653 3.805909 1.346386 12 C 4.088023 3.017384 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847640 15 C 3.716401 3.810747 5.599401 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935759 4.262556 17 C 1.715142 6.339956 9.530210 4.984417 5.918965 18 C 2.543650 6.355802 8.782929 4.081287 5.337502 19 C 8.190298 11.585782 12.261005 7.989885 9.170515 20 C 3.983503 7.641128 9.482815 4.759614 6.048888 21 C 4.700519 8.731552 10.839025 6.081972 7.041964 22 C 6.074956 9.958227 11.636900 6.969674 7.953091 23 C 6.765800 10.227049 11.220423 6.775630 8.001839 24 C 6.297190 9.318513 9.916052 5.618719 7.141980 25 C 4.981782 7.998135 8.977039 4.480361 6.117881 26 C 5.265522 2.375785 3.626384 2.357952 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688281 29 C 7.840136 3.617692 2.351920 4.946946 5.164065 30 C 6.926089 2.344010 3.609401 4.797782 4.726218 31 C 5.605758 1.355196 4.068102 3.686298 3.693443 32 H 7.985888 6.939517 6.856053 4.792245 3.124365 33 H 6.789753 3.441045 5.053242 4.292457 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225528 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449579 7.250176 10.609898 6.048349 6.842612 37 H 4.424841 8.740827 11.367635 6.583238 7.290773 38 H 6.772131 10.820242 12.685224 7.990778 8.800918 39 H 7.122530 9.759211 9.755839 5.806794 7.471015 40 H 4.925250 7.378624 7.967720 3.632105 5.621582 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133624 43 H 7.366600 2.555099 4.509434 5.767361 5.456928 44 H 4.157032 2.315206 6.148261 3.360971 2.073204 45 H 3.491423 3.841730 6.773303 2.726983 2.042216 46 H 4.211112 4.652774 5.474000 2.623819 5.181773 47 H 3.465802 4.391634 6.574592 3.942370 5.961596 48 H 4.611161 3.471375 4.882539 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434652 6.429275 0.000000 9 N 9.178093 11.261159 7.633484 0.000000 10 C 1.321678 1.358174 5.728697 9.946124 0.000000 11 C 2.204004 1.321411 5.667077 11.340673 2.086282 12 C 2.432036 3.602659 3.376795 10.053733 3.471245 13 C 3.301940 4.417501 2.973570 10.018738 4.295437 14 C 4.608445 5.901381 2.478528 10.053492 5.729354 15 C 5.741658 6.939647 3.172838 10.364795 6.787843 16 C 4.703142 6.428531 1.304543 8.894710 5.976557 17 C 6.014585 8.032203 2.306601 7.760990 7.330974 18 C 5.229333 7.360729 1.378566 6.863256 6.534609 19 C 8.242617 10.384635 6.487647 1.162970 9.095881 20 C 5.618651 7.859337 2.462813 5.393771 6.839205 21 C 6.527138 8.782901 3.732503 4.832395 7.702830 22 C 7.254028 9.505576 4.877743 3.510052 8.320548 23 C 7.185695 9.394228 5.090325 2.592351 8.158666 24 C 6.367257 8.532824 4.251914 3.511816 7.342855 25 C 5.532782 7.727643 2.870870 4.834555 6.643155 26 C 4.040228 4.387075 4.430798 11.355585 4.673326 27 C 4.418607 4.497350 5.187960 11.523991 4.802084 28 C 5.508326 5.082052 6.537528 12.838382 5.656922 29 C 6.200747 5.544850 7.212197 13.928793 6.332928 30 C 5.938000 5.451332 6.692971 13.799930 6.235317 31 C 4.926527 4.892786 5.367634 12.579617 5.455467 32 H 2.100652 2.150704 6.345835 9.643946 1.081798 33 H 3.232811 2.148434 6.164833 12.287106 3.146260 34 H 3.236935 5.018449 1.923268 8.170297 4.374824 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883014 8.920791 3.350368 7.716596 8.183121 37 H 6.890725 9.102535 4.073081 5.635881 8.091145 38 H 8.082448 10.314792 5.836248 3.491381 9.116782 39 H 6.632102 8.682430 4.891999 3.495052 7.487198 40 H 5.126856 7.214396 2.524149 5.648955 6.214526 41 H 4.205638 4.556727 4.930910 10.716224 4.600328 42 H 7.149778 6.273207 8.285407 14.930587 7.160740 43 H 6.734089 6.123881 7.453805 14.712531 7.004727 44 H 3.259346 3.960024 4.091317 10.986356 4.117526 45 H 2.515487 4.185657 2.765595 9.230706 3.745524 46 H 5.641786 6.968400 2.991346 9.638841 6.671274 47 H 6.638334 7.928666 3.469657 10.542120 7.746927 48 H 6.090854 6.953589 4.180228 11.327959 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211727 4.789070 4.819101 3.915589 4.673555 18 C 6.672462 4.387708 4.272790 3.671321 4.347497 19 C 10.377980 8.975830 8.934456 8.921990 9.263419 20 C 7.387292 5.369415 5.286384 4.934340 5.478748 21 C 8.374903 6.411907 6.531477 6.147081 6.769747 22 C 9.255043 7.492902 7.598800 7.345471 7.885329 23 C 9.259113 7.685871 7.634348 7.544826 7.934188 24 C 8.374591 6.841803 6.603041 6.599904 6.872072 25 C 7.397441 5.642481 5.347172 5.237726 5.561894 26 C 3.316195 2.517892 1.524981 2.537841 2.998738 27 C 3.735557 3.585940 2.534092 3.623080 3.665549 28 C 4.403932 4.727780 3.809470 4.770807 4.657942 29 C 4.715024 5.087901 4.353908 5.125970 5.096591 30 C 4.383790 4.399083 3.851565 4.424419 4.637556 31 C 3.688590 3.113799 2.564737 3.127534 3.617182 32 H 3.130947 4.457736 5.221278 6.632456 7.638493 33 H 1.081084 2.861280 3.589949 4.875655 5.919124 34 H 4.381083 2.658090 1.923804 2.480357 3.077308 35 H 4.916032 2.739052 2.169164 1.093557 2.154789 36 H 8.130263 5.747212 5.878399 4.951789 5.672669 37 H 8.615794 6.563380 6.822480 6.313265 7.047943 38 H 10.091290 8.353781 8.560461 8.276657 8.864348 39 H 8.625370 7.299630 6.944811 7.075907 7.213844 40 H 6.849616 5.155456 4.630764 4.613396 4.789709 41 H 4.018563 3.824975 2.724823 3.863038 3.818561 42 H 5.547994 6.136045 5.437770 6.176810 6.060450 43 H 5.032423 5.080070 4.700885 5.099366 5.350145 44 H 2.725445 1.091295 2.189207 2.816850 4.227863 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076299 4.224451 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299709 6.767793 27 C 4.873461 7.239192 6.556105 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992132 8.556430 12.919286 9.552185 30 C 5.874461 8.221719 7.968682 12.739383 9.100332 31 C 4.532894 6.859826 6.616179 11.498363 7.771879 32 H 6.759465 7.926040 7.041835 8.887175 7.135289 33 H 5.733876 7.630303 7.224158 11.294910 8.086362 34 H 2.436318 4.187176 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829347 2.742437 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186753 5.883229 4.633996 2.675819 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632881 13.936942 10.622503 43 H 6.519901 8.782625 8.670870 13.633834 9.877283 44 H 3.386222 5.145631 5.014329 9.892372 6.135869 45 H 2.552527 3.923290 3.538366 8.138937 4.486234 46 H 2.767249 4.799249 4.189988 8.574628 5.085814 47 H 2.690991 4.482871 4.394822 9.432147 5.580341 48 H 3.436270 5.707381 5.404079 10.242600 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040302 9.082605 9.038867 7.930652 6.719309 27 C 8.705474 9.614350 9.370981 8.149445 7.063846 28 C 10.088794 10.997933 10.730239 9.486763 8.425422 29 C 10.851027 11.859851 11.718469 10.529483 9.386764 30 C 10.333769 11.442492 11.463918 10.369437 9.137856 31 C 8.979637 10.112101 10.194821 9.152678 7.889548 32 H 7.905836 8.355949 8.091676 7.332407 6.823930 33 H 9.102268 10.066502 10.126404 9.223659 8.166958 34 H 5.112898 6.007123 5.854244 4.737400 3.545480 35 H 6.804310 8.074512 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275413 5.287552 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257021 9.051280 8.676759 7.403517 6.419209 42 H 11.928316 12.926141 12.755881 11.546289 10.425410 43 H 11.064431 12.225361 12.329760 11.281030 10.016770 44 H 7.100251 8.259308 8.573402 7.796342 6.559606 45 H 5.426223 6.528721 6.830076 6.111413 4.920032 46 H 6.442874 7.429720 7.308384 6.150476 4.920326 47 H 6.778476 7.934055 8.088424 7.122534 5.810878 48 H 7.832885 8.935622 8.935811 7.822516 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645133 5.637823 6.466850 7.232453 7.238919 33 H 3.156611 3.668836 4.082605 4.086022 3.621150 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302355 8.315330 9.603056 10.032400 9.217269 37 H 8.342490 9.148861 10.519231 11.167794 10.526111 38 H 10.060728 10.638009 12.023848 12.856397 12.392948 39 H 8.154348 8.188473 9.471586 10.606712 10.588453 40 H 5.900452 6.128586 7.467382 8.477609 8.320629 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051195 45 H 3.462574 4.491586 5.717454 6.140465 5.434905 46 H 3.324000 3.654298 4.734718 5.439763 5.222874 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235704 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495170 0.000000 33 H 3.120137 4.161997 0.000000 34 H 4.435994 5.005964 4.958728 0.000000 35 H 2.832797 7.123842 4.789516 3.483054 0.000000 36 H 7.857478 8.727994 8.554358 5.229404 5.206396 37 H 9.148631 8.359698 9.279049 5.640867 6.817421 38 H 11.046514 9.108857 10.906934 7.030408 8.943291 39 H 9.448889 7.389531 9.498236 5.025211 8.085036 40 H 7.131745 6.464372 7.579251 2.761422 5.629917 41 H 3.369445 5.293500 4.221857 3.170550 4.522595 42 H 3.390731 8.017077 4.853221 6.933336 6.064455 43 H 2.136241 8.028729 4.130995 6.557886 4.576312 44 H 2.806422 5.154478 2.687439 3.641699 2.564514 45 H 4.106436 4.594265 3.791862 2.555331 3.019864 46 H 4.248283 7.414986 6.252115 2.655727 3.062789 47 H 4.428776 8.594209 6.840471 3.887189 2.514402 48 H 3.065554 7.890625 5.742573 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313402 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301538 4.959275 4.305051 0.000000 40 H 4.762318 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811215 10.096632 7.340868 5.439255 42 H 11.095208 12.250941 13.928008 11.582110 9.495988 43 H 9.728923 11.173599 13.144612 11.552254 9.241151 44 H 6.036960 7.111144 9.066927 8.311478 6.116847 45 H 4.829006 5.526283 7.347034 6.683724 4.608225 46 H 5.810307 6.879186 8.455282 6.376672 4.040568 47 H 5.373034 6.965486 8.863753 7.540658 5.153445 48 H 6.703477 8.112980 9.925164 8.087685 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567436 7.199675 6.085394 1.772528 0.000000 46 H 3.495123 6.394537 6.057683 4.767560 4.406540 47 H 4.897050 6.874102 5.985670 4.912790 4.822187 48 H 3.556632 5.132393 4.544116 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584718147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3462 3387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2849 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000136 -0.000000072 -0.000000204 2 9 0.000000203 0.000000566 0.000000323 3 9 0.000000255 0.000000888 0.000000204 4 8 0.000000044 0.000000128 -0.000000023 5 7 0.000000135 0.000000026 0.000000483 6 7 0.000000081 -0.000000109 0.000000445 7 7 0.000000226 0.000000120 0.000000791 8 7 -0.000000164 -0.000000109 -0.000000287 9 7 -0.000000424 -0.000001280 -0.000000650 10 6 0.000000151 -0.000000231 0.000000729 11 6 0.000000111 0.000000105 0.000000765 12 6 0.000000118 0.000000042 0.000000306 13 6 0.000000056 0.000000357 0.000000078 14 6 0.000000025 0.000000273 -0.000000091 15 6 0.000000037 0.000000413 -0.000000286 16 6 0.000000105 -0.000000094 -0.000000155 17 6 -0.000000184 -0.000000359 -0.000000317 18 6 -0.000000131 -0.000000340 -0.000000348 19 6 -0.000000446 -0.000001100 -0.000000649 20 6 -0.000000200 -0.000000560 -0.000000340 21 6 -0.000000244 -0.000000794 -0.000000397 22 6 -0.000000161 -0.000001048 -0.000000498 23 6 -0.000000352 -0.000000916 -0.000000489 24 6 -0.000000288 -0.000000718 -0.000000404 25 6 -0.000000169 -0.000000561 -0.000000411 26 6 0.000000153 0.000000484 0.000000209 27 6 0.000000153 0.000000587 0.000000169 28 6 0.000000191 0.000000801 0.000000293 29 6 0.000000293 0.000000967 0.000000331 30 6 0.000000275 0.000000870 0.000000357 31 6 0.000000192 0.000000628 0.000000327 32 1 0.000000135 -0.000000257 0.000000718 33 1 0.000000232 0.000000340 0.000000726 34 1 0.000000001 -0.000000028 -0.000000034 35 1 0.000000055 0.000000337 -0.000000019 36 1 -0.000000173 -0.000000498 -0.000000341 37 1 -0.000000263 -0.000000803 -0.000000357 38 1 -0.000000343 -0.000001150 -0.000000501 39 1 -0.000000287 -0.000000675 -0.000000517 40 1 -0.000000184 -0.000000337 -0.000000421 41 1 0.000000118 0.000000475 0.000000077 42 1 0.000000330 0.000001133 0.000000409 43 1 0.000000301 0.000000982 0.000000456 44 1 0.000000125 0.000000172 0.000000379 45 1 0.000000039 -0.000000072 0.000000255 46 1 -0.000000032 0.000000365 -0.000000393 47 1 -0.000000028 0.000000426 -0.000000447 48 1 0.000000066 0.000000623 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000444 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 0.000000026 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= -2.18D-11 DEPred=-5.16D-12 R= 4.23D+00 Trust test= 4.23D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.21458399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368390D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 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2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14068 D30 0.91560 0.00000 0.00000 0.00000 0.00000 0.91560 D31 3.03150 -0.00000 0.00000 0.00000 0.00000 3.03150 D32 -1.13779 0.00000 0.00000 0.00000 0.00000 -1.13779 D33 3.04616 0.00000 0.00000 0.00000 0.00000 3.04616 D34 -1.12112 -0.00000 0.00000 0.00000 0.00000 -1.12112 D35 0.99277 0.00000 0.00000 0.00000 0.00000 0.99278 D36 -1.14974 0.00000 0.00000 0.00000 0.00000 -1.14974 D37 0.96616 -0.00000 0.00000 0.00000 0.00000 0.96616 D38 3.08006 0.00000 0.00000 0.00000 0.00000 3.08006 D39 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05279 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00000 0.00000 -1.03440 D44 1.02945 0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 0.00000 0.00000 0.00000 0.00000 1.01202 D46 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 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0.00000 3.14115 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14048 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000014 0.000004 NO Predicted change in Energy=-4.708883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977246 6.694370 2 9 0 -2.005373 10.811609 2.790467 3 9 0 2.380430 9.362865 -0.051220 4 8 0 1.084753 8.431527 4.468647 5 7 0 1.112909 11.206997 5.095354 6 7 0 2.111531 10.935095 5.962643 7 7 0 2.702790 12.624631 4.577918 8 7 0 -0.487057 7.380677 6.491406 9 7 0 3.763375 4.203129 11.978398 10 6 0 3.037984 11.809900 5.611598 11 6 0 1.483555 12.211759 4.279369 12 6 0 -0.111175 10.438710 5.109425 13 6 0 -0.054419 9.196619 4.176824 14 6 0 -1.350909 8.340588 4.375885 15 6 0 -1.363110 7.114366 3.453559 16 6 0 -1.472200 7.893352 5.806944 17 6 0 -2.182726 7.278562 8.051755 18 6 0 -0.862547 7.032624 7.771371 19 6 0 2.980399 4.686043 11.266891 20 6 0 0.125102 6.437945 8.682745 21 6 0 -0.109187 6.369118 10.064294 22 6 0 0.820811 5.793653 10.914437 23 6 0 2.016786 5.278598 10.393130 24 6 0 2.266420 5.349690 9.015735 25 6 0 1.326843 5.924530 8.174057 26 6 0 0.065210 9.648515 2.725257 27 6 0 1.182088 9.293445 1.967006 28 6 0 1.293244 9.720937 0.652486 29 6 0 0.324971 10.502241 0.040651 30 6 0 -0.793883 10.863899 0.784491 31 6 0 -0.902677 10.436145 2.097904 32 1 0 3.987976 11.865128 6.126136 33 1 0 0.841872 12.607234 3.504395 34 1 0 0.914042 7.995901 5.326338 35 1 0 -2.211646 8.972415 4.139677 36 1 0 -2.732901 7.070628 8.958189 37 1 0 -1.018909 6.784557 10.485368 38 1 0 0.632227 5.747681 11.981606 39 1 0 3.191814 4.952202 8.612750 40 1 0 1.515709 5.973326 7.107558 41 1 0 1.958474 8.684676 2.413068 42 1 0 0.446205 10.817716 -0.989486 43 1 0 -1.583706 11.472974 0.358735 44 1 0 -0.939514 11.090522 4.826720 45 1 0 -0.259669 10.114529 6.140913 46 1 0 -0.479553 6.497709 3.633353 47 1 0 -2.255039 6.509369 3.635956 48 1 0 -1.366249 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441769 3.897758 5.612009 2.845486 0.000000 6 N 5.920277 5.198735 6.221797 3.090978 1.350321 7 N 7.628561 5.352460 5.672032 4.495787 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376024 9 N 9.350309 12.703091 13.162337 9.025006 10.171305 10 C 7.203514 5.864368 6.203858 4.066307 2.082285 11 C 6.599084 4.043498 5.260663 3.805919 1.346386 12 C 4.088022 3.017384 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716402 3.810747 5.599403 2.959282 5.057251 16 C 1.738193 4.230795 7.163819 2.935759 4.262557 17 C 1.715142 6.339954 9.530210 4.984417 5.918963 18 C 2.543650 6.355799 8.782930 4.081286 5.337499 19 C 8.190297 11.585777 12.261005 7.989884 9.170509 20 C 3.983503 7.641125 9.482816 4.759613 6.048884 21 C 4.700519 8.731540 10.839018 6.081964 7.041943 22 C 6.074956 9.958217 11.636894 6.969667 7.953072 23 C 6.765799 10.227045 11.220424 6.775628 8.001833 24 C 6.297189 9.318516 9.916060 5.618725 7.141990 25 C 4.981781 7.998140 8.977047 4.480369 6.117895 26 C 5.265522 2.375785 3.626384 2.357951 3.023888 27 C 6.424482 3.625302 2.348207 2.647751 3.667837 28 C 7.594248 4.079387 1.343649 4.033501 4.688280 29 C 7.840136 3.617692 2.351920 4.946946 5.164063 30 C 6.926089 2.344010 3.609401 4.797782 4.726215 31 C 5.605757 1.355196 4.068102 3.686298 3.693441 32 H 7.985893 6.939512 6.856038 4.792243 3.124366 33 H 6.789747 3.441042 5.053265 4.292471 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225530 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449580 7.250175 10.609899 6.048349 6.842610 37 H 4.424841 8.740809 11.367623 6.583224 7.290739 38 H 6.772132 10.820227 12.685214 7.990767 8.800889 39 H 7.122529 9.759220 9.755853 5.806806 7.471036 40 H 4.925248 7.378636 7.967735 3.632124 5.621612 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133621 43 H 7.366599 2.555098 4.509434 5.767361 5.456925 44 H 4.157030 2.315205 6.148261 3.360971 2.073203 45 H 3.491423 3.841730 6.773302 2.726984 2.042217 46 H 4.211113 4.652775 5.474002 2.623818 5.181774 47 H 3.465804 4.391634 6.574593 3.942370 5.961596 48 H 4.611162 3.471375 4.882540 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434652 6.429278 0.000000 9 N 9.178086 11.261156 7.633483 0.000000 10 C 1.321678 1.358174 5.728699 9.946120 0.000000 11 C 2.204004 1.321411 5.667078 11.340669 2.086282 12 C 2.432036 3.602659 3.376792 10.053726 3.471245 13 C 3.301936 4.417504 2.973569 10.018735 4.295435 14 C 4.608444 5.901383 2.478528 10.053491 5.729354 15 C 5.741655 6.939650 3.172839 10.364798 6.787842 16 C 4.703144 6.428533 1.304543 8.894709 5.976559 17 C 6.014587 8.032201 2.306601 7.760988 7.330975 18 C 5.229333 7.360728 1.378566 6.863255 6.534610 19 C 8.242611 10.384633 6.487646 1.162970 9.095878 20 C 5.618648 7.859336 2.462813 5.393771 6.839204 21 C 6.527118 8.782879 3.732501 4.832395 7.702810 22 C 7.254009 9.505555 4.877742 3.510052 8.320528 23 C 7.185690 9.394226 5.090325 2.592351 8.158663 24 C 6.367269 8.532843 4.251915 3.511815 7.342872 25 C 5.532797 7.727664 2.870873 4.834555 6.643175 26 C 4.040220 4.387077 4.430797 11.355583 4.673321 27 C 4.418596 4.497354 5.187960 11.523989 4.802077 28 C 5.508315 5.082054 6.537528 12.838381 5.656913 29 C 6.200737 5.544849 7.212197 13.928791 6.332919 30 C 5.937992 5.451329 6.692970 13.799927 6.235309 31 C 4.926521 4.892784 5.367633 12.579614 5.455461 32 H 2.100652 2.150704 6.345837 9.643943 1.081798 33 H 3.232811 2.148434 6.164835 12.287102 3.146260 34 H 3.236931 5.018455 1.923269 8.170295 4.374825 35 H 5.085781 6.138600 3.322419 10.949544 6.146258 36 H 6.883017 8.920788 3.350368 7.716594 8.183122 37 H 6.890693 9.102498 4.073077 5.635881 8.091111 38 H 8.082420 10.314759 5.836245 3.491381 9.116751 39 H 6.632125 8.682464 4.892001 3.495051 7.487229 40 H 5.126888 7.214436 2.524153 5.648954 6.214564 41 H 4.205626 4.556734 4.930910 10.716224 4.600321 42 H 7.149768 6.273205 8.285407 14.930586 7.160730 43 H 6.734082 6.123876 7.453804 14.712528 7.004720 44 H 3.259348 3.960021 4.091314 10.986348 4.117526 45 H 2.515491 4.185657 2.765592 9.230697 3.745526 46 H 5.641782 6.968406 2.991347 9.638844 6.671274 47 H 6.638332 7.928669 3.469659 10.542124 7.746927 48 H 6.090848 6.953591 4.180229 11.327962 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386288 1.554270 0.000000 14 C 4.798903 2.545023 1.566302 0.000000 15 C 5.896514 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481358 17 C 7.211722 4.789067 4.819100 3.915589 4.673557 18 C 6.672459 4.387703 4.272788 3.671321 4.347499 19 C 10.377977 8.975823 8.934453 8.921989 9.263422 20 C 7.387289 5.369410 5.286382 4.934339 5.478751 21 C 8.374881 6.411888 6.531467 6.147078 6.769751 22 C 9.255022 7.492884 7.598791 7.345469 7.885334 23 C 9.259110 7.685864 7.634345 7.544825 7.934191 24 C 8.374606 6.841808 6.603046 6.599906 6.872072 25 C 7.397458 5.642489 5.347178 5.237729 5.561894 26 C 3.316200 2.517892 1.524981 2.537841 2.998738 27 C 3.735567 3.585939 2.534092 3.623080 3.665550 28 C 4.403940 4.727779 3.809470 4.770807 4.657943 29 C 4.715029 5.087900 4.353908 5.125970 5.096592 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221275 6.632455 7.638490 33 H 1.081084 2.861279 3.589957 4.875659 5.919132 34 H 4.381090 2.658090 1.923804 2.480358 3.077308 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878398 4.951789 5.672671 37 H 8.615757 6.563350 6.822463 6.313259 7.047949 38 H 10.091259 8.353757 8.560448 8.276653 8.864354 39 H 8.625398 7.299643 6.944821 7.075911 7.213843 40 H 6.849651 5.155477 4.630779 4.613401 4.789705 41 H 4.018574 3.824974 2.724823 3.863039 3.818562 42 H 5.547999 6.136044 5.437770 6.176810 6.060451 43 H 5.032421 5.080069 4.700885 5.099366 5.350146 44 H 2.725441 1.091295 2.189206 2.816849 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176174 46 H 6.076306 4.224451 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880672 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299707 6.767792 27 C 4.873461 7.239192 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868540 8.753721 29 C 6.579229 8.992131 8.556429 12.919285 9.552185 30 C 5.874460 8.221717 7.968681 12.739380 9.100330 31 C 4.532894 6.859824 6.616177 11.498360 7.771876 32 H 6.759468 7.926043 7.041838 8.887172 7.135289 33 H 5.733876 7.630296 7.224155 11.294906 8.086358 34 H 2.436319 4.187177 3.172123 7.107401 3.783533 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742441 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519900 8.782623 8.670868 13.633831 9.877281 44 H 3.386220 5.145626 5.014323 9.892364 6.135862 45 H 2.552527 3.923287 3.538361 8.138928 4.486227 46 H 2.767249 4.799251 4.189990 8.574632 5.085818 47 H 2.690992 4.482875 4.394825 9.432152 5.580345 48 H 3.436270 5.707382 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082596 9.038865 7.930658 6.719315 27 C 8.705467 9.614343 9.370981 8.149452 7.063853 28 C 10.088787 10.997926 10.730238 9.486770 8.425429 29 C 10.851019 11.859843 11.718468 10.529489 9.386771 30 C 10.333760 11.442483 11.463916 10.369442 9.137862 31 C 8.979627 10.112092 10.194818 9.152682 7.889554 32 H 7.905818 8.355931 8.091675 7.332426 6.823951 33 H 9.102245 10.066482 10.126400 9.223674 8.166974 34 H 5.112890 6.007116 5.854242 4.737405 3.545488 35 H 6.804306 8.074509 8.404141 7.546732 6.171444 36 H 2.932484 4.252815 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051274 8.676759 7.403524 6.419218 42 H 11.928308 12.926133 12.755881 11.546296 10.425416 43 H 11.064421 12.225352 12.329757 11.281034 10.016775 44 H 7.100231 8.259290 8.573394 7.796346 6.559612 45 H 5.426202 6.528702 6.830068 6.111418 4.920039 46 H 6.442881 7.429726 7.308387 6.150477 4.920325 47 H 6.778487 7.934065 8.088429 7.122533 5.810876 48 H 7.832889 8.935626 8.935813 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645126 5.637812 6.466837 7.232441 7.238910 33 H 3.156625 3.668857 4.082626 4.086038 3.621159 34 H 3.196447 3.611175 4.996442 5.879390 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302354 8.315330 9.603056 10.032399 9.217268 37 H 8.342475 9.148847 10.519217 11.167779 10.526094 38 H 10.060715 10.637998 12.023837 12.856385 12.392935 39 H 8.154359 8.188486 9.471599 10.606724 10.588464 40 H 5.900467 6.128602 7.467397 8.477623 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491585 5.717454 6.140465 5.434905 46 H 3.324001 3.654299 4.734720 5.439764 5.222875 47 H 4.008387 4.727612 5.639643 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495163 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005963 4.958738 0.000000 35 H 2.832797 7.123842 4.789516 3.483055 0.000000 36 H 7.857477 8.727998 8.554349 5.229405 5.206397 37 H 9.148614 8.359665 9.279011 5.640855 6.817414 38 H 11.046501 9.108827 10.906902 7.030398 8.943286 39 H 9.448900 7.389565 9.498265 5.025221 8.085040 40 H 7.131758 6.464412 7.579286 2.761440 5.629922 41 H 3.369445 5.293489 4.221879 3.170551 4.522596 42 H 3.390731 8.017063 4.853236 6.933336 6.064455 43 H 2.136240 8.028720 4.130999 6.557886 4.576311 44 H 2.806422 5.154479 2.687432 3.641699 2.564513 45 H 4.106436 4.594268 3.791859 2.555331 3.019865 46 H 4.248283 7.414983 6.252127 2.655727 3.062789 47 H 4.428776 8.594207 6.840477 3.887190 2.514401 48 H 3.065554 7.890620 5.742583 3.750286 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301532 4.959275 4.305050 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811202 10.096622 7.340881 5.439273 42 H 11.095207 12.250926 13.927996 11.582122 9.496003 43 H 9.728922 11.173582 13.144598 11.552265 9.241164 44 H 6.036955 7.111113 9.066902 8.311490 6.116865 45 H 4.829002 5.526251 7.347009 6.683737 4.608246 46 H 5.810310 6.879193 8.455290 6.376670 4.040563 47 H 5.373038 6.965500 8.863766 7.540653 5.153436 48 H 6.703479 8.112983 9.925169 8.087685 5.702442 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473493 5.985222 4.530357 0.000000 45 H 4.567435 7.199675 6.085394 1.772528 0.000000 46 H 3.495125 6.394538 6.057684 4.767559 4.406540 47 H 4.897051 6.874102 5.985670 4.912788 4.822188 48 H 3.556632 5.132393 4.544117 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585745332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000021 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 3 cycles NFock= 3 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 -0.000000011 -0.000000084 -0.000000250 2 9 0.000000173 0.000000572 0.000000318 3 9 0.000000234 0.000000884 0.000000223 4 8 -0.000000000 0.000000145 0.000000081 5 7 0.000000147 -0.000000044 0.000000607 6 7 0.000000060 -0.000000156 0.000000460 7 7 0.000000270 0.000000020 0.000000860 8 7 -0.000000127 -0.000000111 -0.000000301 9 7 -0.000000404 -0.000001307 -0.000000626 10 6 0.000000085 -0.000000074 0.000000640 11 6 0.000000233 0.000000208 0.000000625 12 6 0.000000050 0.000000122 0.000000352 13 6 0.000000080 0.000000124 0.000000097 14 6 0.000000012 0.000000261 -0.000000051 15 6 0.000000008 0.000000433 -0.000000324 16 6 -0.000000021 0.000000061 -0.000000160 17 6 -0.000000174 -0.000000355 -0.000000239 18 6 -0.000000120 -0.000000364 -0.000000340 19 6 -0.000000350 -0.000001135 -0.000000568 20 6 -0.000000181 -0.000000590 -0.000000337 21 6 -0.000000269 -0.000000795 -0.000000388 22 6 -0.000000454 -0.000000922 -0.000000443 23 6 -0.000000238 -0.000000989 -0.000000479 24 6 -0.000000222 -0.000000703 -0.000000566 25 6 -0.000000248 -0.000000475 -0.000000466 26 6 0.000000128 0.000000520 0.000000163 27 6 0.000000121 0.000000589 0.000000202 28 6 0.000000260 0.000000808 0.000000220 29 6 0.000000247 0.000000963 0.000000354 30 6 0.000000241 0.000000875 0.000000410 31 6 0.000000281 0.000000626 0.000000264 32 1 0.000000086 -0.000000274 0.000000714 33 1 0.000000229 0.000000326 0.000000721 34 1 -0.000000011 0.000000041 -0.000000138 35 1 0.000000080 0.000000325 -0.000000006 36 1 -0.000000203 -0.000000489 -0.000000380 37 1 -0.000000235 -0.000000857 -0.000000361 38 1 -0.000000353 -0.000001174 -0.000000464 39 1 -0.000000238 -0.000000680 -0.000000538 40 1 -0.000000153 -0.000000345 -0.000000389 41 1 0.000000121 0.000000468 0.000000088 42 1 0.000000330 0.000001137 0.000000401 43 1 0.000000312 0.000000980 0.000000444 44 1 0.000000139 0.000000161 0.000000432 45 1 0.000000049 -0.000000106 0.000000241 46 1 -0.000000023 0.000000354 -0.000000391 47 1 -0.000000003 0.000000433 -0.000000456 48 1 0.000000064 0.000000592 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001307 RMS 0.000000444 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 0.000000023 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= -4.27D-11 DEPred=-4.71D-12 R= 9.08D+00 Trust test= 9.08D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-7.48313725D-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= 2.33368413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 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0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.715630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977250 6.694373 2 9 0 -2.005375 10.811609 2.790465 3 9 0 2.380427 9.362860 -0.051221 4 8 0 1.084752 8.431531 4.468648 5 7 0 1.112911 11.206998 5.095353 6 7 0 2.111525 10.935101 5.962651 7 7 0 2.702800 12.624622 4.577914 8 7 0 -0.487057 7.380681 6.491408 9 7 0 3.763376 4.203125 11.978395 10 6 0 3.037983 11.809900 5.611604 11 6 0 1.483566 12.211751 4.279361 12 6 0 -0.111176 10.438714 5.109423 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350910 8.340591 4.375887 15 6 0 -1.363112 7.114368 3.453562 16 6 0 -1.472200 7.893357 5.806946 17 6 0 -2.182726 7.278566 8.051757 18 6 0 -0.862547 7.032627 7.771373 19 6 0 2.980400 4.686040 11.266889 20 6 0 0.125103 6.437946 8.682746 21 6 0 -0.109193 6.369102 10.064293 22 6 0 0.820804 5.793636 10.914435 23 6 0 2.016787 5.278597 10.393129 24 6 0 2.266428 5.349705 9.015736 25 6 0 1.326850 5.924546 8.174059 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182086 9.293444 1.967005 28 6 0 1.293241 9.720933 0.652485 29 6 0 0.324968 10.502236 0.040649 30 6 0 -0.793885 10.863896 0.784489 31 6 0 -0.902679 10.436144 2.097902 32 1 0 3.987973 11.865130 6.126149 33 1 0 0.841889 12.607221 3.504379 34 1 0 0.914041 7.995905 5.326339 35 1 0 -2.211647 8.972418 4.139679 36 1 0 -2.732901 7.070632 8.958192 37 1 0 -1.018922 6.784529 10.485366 38 1 0 0.632215 5.747651 11.981602 39 1 0 3.191827 4.952229 8.612751 40 1 0 1.515722 5.973354 7.107561 41 1 0 1.958472 8.684675 2.413068 42 1 0 0.446202 10.817709 -0.989489 43 1 0 -1.583708 11.472971 0.358732 44 1 0 -0.939513 11.090527 4.826716 45 1 0 -0.259671 10.114535 6.140911 46 1 0 -0.479555 6.497711 3.633356 47 1 0 -2.255041 6.509371 3.635961 48 1 0 -1.366252 7.421433 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441768 3.897761 5.612011 2.845483 0.000000 6 N 5.920272 5.198738 6.221809 3.090982 1.350321 7 N 7.628561 5.352466 5.672029 4.495779 2.192064 8 N 2.556260 5.270061 7.413332 2.768831 4.376023 9 N 9.350310 12.703095 13.162336 9.025007 10.171307 10 C 7.203510 5.864373 6.203868 4.066305 2.082285 11 C 6.599086 4.043503 5.260654 3.805910 1.346386 12 C 4.088023 3.017384 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847640 15 C 3.716401 3.810747 5.599402 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262556 17 C 1.715142 6.339956 9.530210 4.984417 5.918964 18 C 2.543650 6.355801 8.782929 4.081286 5.337499 19 C 8.190297 11.585780 12.261004 7.989885 9.170511 20 C 3.983503 7.641128 9.482815 4.759614 6.048885 21 C 4.700519 8.731548 10.839022 6.081969 7.041956 22 C 6.074956 9.958224 11.636898 6.969672 7.953084 23 C 6.765800 10.227048 11.220422 6.775629 8.001835 24 C 6.297190 9.318514 9.916054 5.618720 7.141981 25 C 4.981782 7.998137 8.977040 4.480363 6.117884 26 C 5.265522 2.375785 3.626384 2.357951 3.023889 27 C 6.424482 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688281 29 C 7.840136 3.617692 2.351920 4.946946 5.164066 30 C 6.926089 2.344009 3.609401 4.797782 4.726218 31 C 5.605758 1.355196 4.068102 3.686298 3.693444 32 H 7.985887 6.939518 6.856053 4.792244 3.124365 33 H 6.789753 3.441047 5.053244 4.292457 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225527 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609899 6.048349 6.842611 37 H 4.424841 8.740822 11.367631 6.583233 7.290761 38 H 6.772131 10.820238 12.685220 7.990774 8.800907 39 H 7.122530 9.759214 9.755842 5.806797 7.471020 40 H 4.925249 7.378628 7.967724 3.632111 5.621590 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873689 4.505365 2.595797 5.991065 6.133624 43 H 7.366601 2.555099 4.509434 5.767361 5.456928 44 H 4.157033 2.315205 6.148260 3.360971 2.073204 45 H 3.491422 3.841729 6.773303 2.726984 2.042216 46 H 4.211112 4.652774 5.474001 2.623820 5.181773 47 H 3.465803 4.391634 6.574593 3.942370 5.961596 48 H 4.611161 3.471375 4.882540 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429274 0.000000 9 N 9.178088 11.261153 7.633484 0.000000 10 C 1.321678 1.358174 5.728695 9.946118 0.000000 11 C 2.204004 1.321411 5.667075 11.340669 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301940 4.417501 2.973569 10.018737 4.295436 14 C 4.608445 5.901381 2.478528 10.053491 5.729353 15 C 5.741657 6.939647 3.172838 10.364796 6.787842 16 C 4.703141 6.428531 1.304543 8.894710 5.976556 17 C 6.014583 8.032201 2.306601 7.760989 7.330971 18 C 5.229330 7.360726 1.378566 6.863256 6.534606 19 C 8.242612 10.384630 6.487647 1.162970 9.095875 20 C 5.618647 7.859333 2.462813 5.393771 6.839201 21 C 6.527128 8.782891 3.732503 4.832395 7.702820 22 C 7.254019 9.505566 4.877743 3.510052 8.320537 23 C 7.185691 9.394223 5.090326 2.592351 8.158660 24 C 6.367258 8.532825 4.251914 3.511816 7.342856 25 C 5.532784 7.727646 2.870871 4.834555 6.643157 26 C 4.040228 4.387076 4.430798 11.355584 4.673326 27 C 4.418606 4.497351 5.187959 11.523990 4.802084 28 C 5.508326 5.082053 6.537528 12.838381 5.656923 29 C 6.200747 5.544852 7.212197 13.928792 6.332928 30 C 5.938000 5.451333 6.692971 13.799929 6.235317 31 C 4.926527 4.892788 5.367634 12.579616 5.455468 32 H 2.100652 2.150704 6.345832 9.643939 1.081798 33 H 3.232811 2.148434 6.164833 12.287102 3.146260 34 H 3.236933 5.018448 1.923268 8.170296 4.374822 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883012 8.920789 3.350368 7.716595 8.183118 37 H 6.890711 9.102521 4.073080 5.635881 8.091131 38 H 8.082436 10.314778 5.836247 3.491381 9.116768 39 H 6.632107 8.682435 4.892000 3.495051 7.487203 40 H 5.126864 7.214404 2.524150 5.648955 6.214534 41 H 4.205637 4.556727 4.930910 10.716224 4.600327 42 H 7.149779 6.273208 8.285406 14.930586 7.160741 43 H 6.734089 6.123883 7.453804 14.712530 7.004728 44 H 3.259346 3.960024 4.091317 10.986355 4.117526 45 H 2.515487 4.185657 2.765594 9.230704 3.745524 46 H 5.641785 6.968401 2.991346 9.638842 6.671274 47 H 6.638334 7.928666 3.469658 10.542121 7.746927 48 H 6.090853 6.953589 4.180229 11.327960 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386284 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969473 2.523073 1.504214 2.481358 17 C 7.211725 4.789069 4.819100 3.915589 4.673556 18 C 6.672460 4.387707 4.272789 3.671321 4.347498 19 C 10.377976 8.975828 8.934456 8.921990 9.263420 20 C 7.387289 5.369414 5.286383 4.934339 5.478749 21 C 8.374895 6.411901 6.531474 6.147080 6.769748 22 C 9.255034 7.492897 7.598798 7.345470 7.885331 23 C 9.259110 7.685869 7.634347 7.544826 7.934189 24 C 8.374593 6.841805 6.603043 6.599905 6.872072 25 C 7.397444 5.642484 5.347174 5.237727 5.561894 26 C 3.316196 2.517892 1.524981 2.537841 2.998738 27 C 3.735558 3.585940 2.534092 3.623080 3.665550 28 C 4.403933 4.727779 3.809470 4.770807 4.657943 29 C 4.715026 5.087901 4.353908 5.125970 5.096591 30 C 4.383791 4.399083 3.851565 4.424419 4.637556 31 C 3.688591 3.113799 2.564737 3.127534 3.617182 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589950 4.875656 5.919125 34 H 4.381082 2.658090 1.923804 2.480358 3.077308 35 H 4.916033 2.739052 2.169165 1.093557 2.154789 36 H 8.130262 5.747212 5.878398 4.951789 5.672669 37 H 8.615781 6.563371 6.822474 6.313263 7.047945 38 H 10.091279 8.353774 8.560457 8.276656 8.864350 39 H 8.625375 7.299634 6.944814 7.075909 7.213844 40 H 6.849624 5.155462 4.630768 4.613397 4.789708 41 H 4.018563 3.824974 2.724823 3.863038 3.818562 42 H 5.547996 6.136044 5.437770 6.176810 6.060450 43 H 5.032424 5.080069 4.700885 5.099366 5.350146 44 H 2.725445 1.091295 2.189207 2.816850 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076300 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873461 7.239192 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909044 11.868539 8.753721 29 C 6.579229 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221719 7.968682 12.739382 9.100331 31 C 4.532894 6.859826 6.616178 11.498362 7.771878 32 H 6.759464 7.926037 7.041832 8.887168 7.135284 33 H 5.733876 7.630302 7.224157 11.294906 8.086360 34 H 2.436318 4.187176 3.172122 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607433 2.940127 37 H 4.829345 2.742438 2.729792 4.583558 2.162950 38 H 6.867240 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883228 4.633996 2.675818 3.408380 40 H 3.782286 4.034055 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768498 6.907814 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519901 8.782625 8.670870 13.633833 9.877283 44 H 3.386223 5.145631 5.014328 9.892371 6.135868 45 H 2.552527 3.923289 3.538365 8.138935 4.486232 46 H 2.767249 4.799249 4.189988 8.574629 5.085815 47 H 2.690991 4.482873 4.394823 9.432149 5.580342 48 H 3.436270 5.707381 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040300 9.082602 9.038867 7.930654 6.719310 27 C 8.705472 9.614347 9.370981 8.149447 7.063848 28 C 10.088792 10.997931 10.730238 9.486765 8.425423 29 C 10.851024 11.859848 11.718468 10.529484 9.386766 30 C 10.333766 11.442489 11.463917 10.369438 9.137857 31 C 8.979634 10.112098 10.194820 9.152679 7.889550 32 H 7.905825 8.355937 8.091669 7.332407 6.823932 33 H 9.102261 10.066495 10.126401 9.223661 8.166960 34 H 5.112895 6.007120 5.854243 4.737402 3.545482 35 H 6.804308 8.074511 8.404142 7.546730 6.171443 36 H 2.932481 4.252814 5.275412 5.287551 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257018 9.051278 8.676758 7.403519 6.419211 42 H 11.928313 12.926138 12.755881 11.546291 10.425411 43 H 11.064429 12.225359 12.329759 11.281031 10.016771 44 H 7.100246 8.259304 8.573400 7.796345 6.559609 45 H 5.426217 6.528716 6.830074 6.111416 4.920035 46 H 6.442876 7.429722 7.308385 6.150476 4.920325 47 H 6.778479 7.934058 8.088426 7.122534 5.810878 48 H 7.832887 8.935623 8.935811 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645133 5.637823 6.466850 7.232454 7.238920 33 H 3.156613 3.668838 4.082606 4.086024 3.621152 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104270 36 H 7.302355 8.315329 9.603056 10.032400 9.217269 37 H 8.342485 9.148856 10.519226 11.167789 10.526106 38 H 10.060724 10.638005 12.023844 12.856393 12.392944 39 H 8.154351 8.188477 9.471590 10.606715 10.588456 40 H 5.900457 6.128591 7.467386 8.477613 8.320632 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324000 3.654299 4.734719 5.439763 5.222874 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495171 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005962 4.958728 0.000000 35 H 2.832798 7.123842 4.789518 3.483054 0.000000 36 H 7.857478 8.727991 8.554357 5.229404 5.206396 37 H 9.148626 8.359682 9.279038 5.640863 6.817419 38 H 11.046510 9.108841 10.906923 7.030405 8.943290 39 H 9.448892 7.389536 9.498241 5.025214 8.085037 40 H 7.131749 6.464381 7.579259 2.761427 5.629919 41 H 3.369445 5.293499 4.221858 3.170550 4.522596 42 H 3.390731 8.017078 4.853222 6.933336 6.064456 43 H 2.136241 8.028730 4.130997 6.557886 4.576312 44 H 2.806421 5.154478 2.687439 3.641699 2.564514 45 H 4.106435 4.594265 3.791862 2.555332 3.019863 46 H 4.248283 7.414985 6.252117 2.655727 3.062789 47 H 4.428776 8.594208 6.840472 3.887189 2.514402 48 H 3.065554 7.890625 5.742575 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313405 0.000000 38 H 4.713310 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762315 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811210 10.096628 7.340871 5.439260 42 H 11.095208 12.250936 13.928004 11.582113 9.495992 43 H 9.728923 11.173594 13.144608 11.552257 9.241155 44 H 6.036961 7.111136 9.066920 8.311482 6.116853 45 H 4.829005 5.526273 7.347027 6.683729 4.608233 46 H 5.810308 6.879188 8.455284 6.376671 4.040567 47 H 5.373035 6.965490 8.863757 7.540656 5.153443 48 H 6.703478 8.112980 9.925166 8.087685 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085394 1.772528 0.000000 46 H 3.495124 6.394538 6.057684 4.767560 4.406540 47 H 4.897051 6.874102 5.985670 4.912790 4.822187 48 H 3.556633 5.132393 4.544116 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585603847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000014 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2966 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000121 -0.000000090 -0.000000156 2 9 0.000000180 0.000000575 0.000000335 3 9 0.000000224 0.000000895 0.000000232 4 8 0.000000054 0.000000143 -0.000000049 5 7 0.000000119 0.000000073 0.000000440 6 7 0.000000083 -0.000000186 0.000000493 7 7 0.000000156 0.000000066 0.000000804 8 7 0.000000018 -0.000000209 -0.000000148 9 7 -0.000000406 -0.000001294 -0.000000634 10 6 0.000000180 -0.000000153 0.000000684 11 6 0.000000146 0.000000137 0.000000736 12 6 0.000000130 0.000000080 0.000000293 13 6 0.000000094 0.000000311 0.000000124 14 6 0.000000063 0.000000254 -0.000000153 15 6 0.000000016 0.000000424 -0.000000297 16 6 -0.000000092 -0.000000004 -0.000000198 17 6 -0.000000121 -0.000000345 -0.000000383 18 6 -0.000000229 -0.000000344 -0.000000257 19 6 -0.000000470 -0.000001079 -0.000000673 20 6 -0.000000214 -0.000000541 -0.000000405 21 6 -0.000000254 -0.000000787 -0.000000382 22 6 -0.000000161 -0.000001047 -0.000000495 23 6 -0.000000321 -0.000000934 -0.000000500 24 6 -0.000000290 -0.000000720 -0.000000382 25 6 -0.000000158 -0.000000566 -0.000000398 26 6 0.000000160 0.000000473 0.000000218 27 6 0.000000207 0.000000572 0.000000117 28 6 0.000000181 0.000000824 0.000000254 29 6 0.000000312 0.000000944 0.000000359 30 6 0.000000299 0.000000870 0.000000329 31 6 0.000000140 0.000000664 0.000000286 32 1 0.000000131 -0.000000271 0.000000726 33 1 0.000000247 0.000000326 0.000000759 34 1 -0.000000030 -0.000000029 -0.000000026 35 1 0.000000047 0.000000360 -0.000000022 36 1 -0.000000156 -0.000000488 -0.000000387 37 1 -0.000000263 -0.000000804 -0.000000355 38 1 -0.000000349 -0.000001144 -0.000000500 39 1 -0.000000294 -0.000000674 -0.000000523 40 1 -0.000000178 -0.000000342 -0.000000432 41 1 0.000000114 0.000000471 0.000000089 42 1 0.000000326 0.000001131 0.000000424 43 1 0.000000302 0.000000981 0.000000460 44 1 0.000000119 0.000000163 0.000000387 45 1 0.000000027 -0.000000094 0.000000288 46 1 -0.000000006 0.000000356 -0.000000381 47 1 -0.000000031 0.000000426 -0.000000442 48 1 0.000000066 0.000000628 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000444 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 0.000000028 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= 7.64D-11 DEPred=-2.72D-12 R=-2.81D+01 Trust test=-2.81D+01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.40906861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -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 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.798422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977245 6.694369 2 9 0 -2.005373 10.811608 2.790468 3 9 0 2.380431 9.362868 -0.051219 4 8 0 1.084754 8.431526 4.468647 5 7 0 1.112908 11.206997 5.095354 6 7 0 2.111533 10.935093 5.962638 7 7 0 2.702784 12.624636 4.577919 8 7 0 -0.487057 7.380675 6.491406 9 7 0 3.763374 4.203128 11.978399 10 6 0 3.037983 11.809901 5.611594 11 6 0 1.483550 12.211763 4.279372 12 6 0 -0.111175 10.438708 5.109426 13 6 0 -0.054418 9.196618 4.176824 14 6 0 -1.350909 8.340586 4.375884 15 6 0 -1.363108 7.114365 3.453558 16 6 0 -1.472200 7.893351 5.806943 17 6 0 -2.182726 7.278562 8.051754 18 6 0 -0.862547 7.032623 7.771371 19 6 0 2.980398 4.686042 11.266891 20 6 0 0.125102 6.437945 8.682745 21 6 0 -0.109183 6.369125 10.064295 22 6 0 0.820814 5.793660 10.914438 23 6 0 2.016785 5.278598 10.393130 24 6 0 2.266416 5.349681 9.015735 25 6 0 1.326839 5.924522 8.174056 26 6 0 0.065211 9.648515 2.725258 27 6 0 1.182089 9.293446 1.967006 28 6 0 1.293245 9.720939 0.652487 29 6 0 0.324972 10.502243 0.040652 30 6 0 -0.793882 10.863900 0.784492 31 6 0 -0.902677 10.436145 2.097904 32 1 0 3.987978 11.865129 6.126129 33 1 0 0.841862 12.607241 3.504403 34 1 0 0.914043 7.995899 5.326338 35 1 0 -2.211645 8.972413 4.139676 36 1 0 -2.732901 7.070628 8.958189 37 1 0 -1.018903 6.784572 10.485369 38 1 0 0.632233 5.747695 11.981608 39 1 0 3.191807 4.952187 8.612749 40 1 0 1.515702 5.973312 7.107556 41 1 0 1.958476 8.684677 2.413068 42 1 0 0.446206 10.817718 -0.989485 43 1 0 -1.583705 11.472975 0.358736 44 1 0 -0.939515 11.090519 4.826722 45 1 0 -0.259667 10.114527 6.140914 46 1 0 -0.479551 6.497708 3.633352 47 1 0 -2.255037 6.509367 3.635954 48 1 0 -1.366246 7.421431 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441768 3.897757 5.612008 2.845487 0.000000 6 N 5.920278 5.198733 6.221790 3.090976 1.350321 7 N 7.628560 5.352457 5.672033 4.495791 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376024 9 N 9.350309 12.703091 13.162338 9.025006 10.171306 10 C 7.203514 5.864366 6.203853 4.066307 2.082285 11 C 6.599081 4.043495 5.260667 3.805924 1.346386 12 C 4.088020 3.017384 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716403 3.810748 5.599403 2.959281 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715142 6.339953 9.530211 4.984417 5.918962 18 C 2.543650 6.355799 8.782930 4.081287 5.337499 19 C 8.190296 11.585777 12.261006 7.989884 9.170510 20 C 3.983503 7.641125 9.482816 4.759614 6.048884 21 C 4.700519 8.731537 10.839017 6.081962 7.041937 22 C 6.074956 9.958214 11.636893 6.969665 7.953067 23 C 6.765799 10.227044 11.220425 6.775629 8.001834 24 C 6.297188 9.318518 9.916063 5.618728 7.141997 25 C 4.981781 7.998142 8.977050 4.480372 6.117902 26 C 5.265522 2.375786 3.626384 2.357951 3.023887 27 C 6.424482 3.625302 2.348207 2.647751 3.667836 28 C 7.594248 4.079387 1.343649 4.033501 4.688278 29 C 7.840136 3.617692 2.351920 4.946946 5.164061 30 C 6.926088 2.344010 3.609401 4.797782 4.726213 31 C 5.605756 1.355196 4.068102 3.686298 3.693440 32 H 7.985895 6.939510 6.856030 4.792242 3.124365 33 H 6.789743 3.441039 5.053276 4.292477 2.136650 34 H 4.112714 4.783497 5.739077 0.977009 3.225531 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449580 7.250174 10.609899 6.048349 6.842609 37 H 4.424842 8.740804 11.367619 6.583219 7.290729 38 H 6.772132 10.820223 12.685211 7.990764 8.800882 39 H 7.122528 9.759224 9.755858 5.806811 7.471047 40 H 4.925247 7.378640 7.967741 3.632131 5.621625 41 H 6.562393 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133620 43 H 7.366599 2.555098 4.509434 5.767361 5.456923 44 H 4.157026 2.315205 6.148262 3.360971 2.073203 45 H 3.491422 3.841731 6.773302 2.726983 2.042217 46 H 4.211114 4.652775 5.474003 2.623818 5.181774 47 H 3.465805 4.391635 6.574594 3.942369 5.961596 48 H 4.611163 3.471376 4.882540 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434653 6.429280 0.000000 9 N 9.178088 11.261161 7.633483 0.000000 10 C 1.321678 1.358174 5.728701 9.946124 0.000000 11 C 2.204004 1.321411 5.667080 11.340672 2.086282 12 C 2.432036 3.602659 3.376792 10.053724 3.471245 13 C 3.301934 4.417505 2.973569 10.018734 4.295434 14 C 4.608444 5.901384 2.478528 10.053491 5.729354 15 C 5.741653 6.939651 3.172839 10.364797 6.787841 16 C 4.703145 6.428534 1.304543 8.894709 5.976561 17 C 6.014589 8.032201 2.306602 7.760988 7.330977 18 C 5.229334 7.360729 1.378566 6.863255 6.534613 19 C 8.242613 10.384638 6.487646 1.162970 9.095882 20 C 5.618650 7.859338 2.462813 5.393770 6.839208 21 C 6.527115 8.782875 3.732500 4.832395 7.702807 22 C 7.254007 9.505552 4.877741 3.510052 8.320526 23 C 7.185692 9.394230 5.090325 2.592351 8.158668 24 C 6.367276 8.532854 4.251915 3.511815 7.342883 25 C 5.532805 7.727675 2.870873 4.834555 6.643186 26 C 4.040217 4.387077 4.430798 11.355583 4.673318 27 C 4.418591 4.497355 5.187960 11.523990 4.802073 28 C 5.508309 5.082054 6.537528 12.838382 5.656909 29 C 6.200732 5.544847 7.212198 13.928792 6.332913 30 C 5.937988 5.451326 6.692971 13.799927 6.235305 31 C 4.926518 4.892782 5.367633 12.579614 5.455458 32 H 2.100652 2.150704 6.345840 9.643949 1.081798 33 H 3.232811 2.148434 6.164836 12.287105 3.146260 34 H 3.236931 5.018459 1.923269 8.170295 4.374826 35 H 5.085782 6.138600 3.322419 10.949544 6.146257 36 H 6.883019 8.920788 3.350368 7.716593 8.183124 37 H 6.890686 9.102487 4.073075 5.635881 8.091103 38 H 8.082414 10.314752 5.836245 3.491381 9.116746 39 H 6.632137 8.682481 4.892002 3.495050 7.487245 40 H 5.126902 7.214454 2.524155 5.648954 6.214581 41 H 4.205621 4.556737 4.930911 10.716225 4.600319 42 H 7.149763 6.273203 8.285407 14.930586 7.160725 43 H 6.734079 6.123872 7.453804 14.712528 7.004715 44 H 3.259349 3.960020 4.091312 10.986346 4.117526 45 H 2.515492 4.185657 2.765591 9.230695 3.745527 46 H 5.641780 6.968408 2.991347 9.638844 6.671273 47 H 6.638331 7.928670 3.469659 10.542124 7.746927 48 H 6.090845 6.953592 4.180229 11.327961 6.995635 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969472 2.523073 1.504214 2.481359 17 C 7.211721 4.789065 4.819099 3.915589 4.673558 18 C 6.672460 4.387702 4.272787 3.671321 4.347500 19 C 10.377979 8.975821 8.934453 8.921989 9.263421 20 C 7.387290 5.369408 5.286381 4.934339 5.478751 21 C 8.374875 6.411882 6.531464 6.147077 6.769752 22 C 9.255018 7.492879 7.598789 7.345468 7.885335 23 C 9.259112 7.685862 7.634345 7.544825 7.934191 24 C 8.374615 6.841811 6.603048 6.599906 6.872071 25 C 7.397467 5.642492 5.347181 5.237730 5.561892 26 C 3.316202 2.517892 1.524981 2.537842 2.998739 27 C 3.735571 3.585939 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770808 4.657944 29 C 4.715030 5.087900 4.353908 5.125970 5.096593 30 C 4.383791 4.399083 3.851565 4.424419 4.637558 31 C 3.688590 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221274 6.632455 7.638489 33 H 1.081084 2.861279 3.589961 4.875661 5.919136 34 H 4.381094 2.658089 1.923804 2.480358 3.077308 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130255 5.747207 5.878397 4.951789 5.672672 37 H 8.615745 6.563341 6.822458 6.313257 7.047950 38 H 10.091251 8.353750 8.560444 8.276652 8.864356 39 H 8.625412 7.299649 6.944825 7.075912 7.213842 40 H 6.849667 5.155484 4.630785 4.613402 4.789703 41 H 4.018580 3.824974 2.724823 3.863039 3.818562 42 H 5.548000 6.136044 5.437770 6.176810 6.060452 43 H 5.032419 5.080070 4.700885 5.099366 5.350147 44 H 2.725439 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076309 4.224450 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741026 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299707 6.767792 27 C 4.873462 7.239192 6.556105 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992131 8.556429 12.919285 9.552185 30 C 5.874460 8.221717 7.968681 12.739380 9.100330 31 C 4.532893 6.859824 6.616177 11.498359 7.771876 32 H 6.759470 7.926046 7.041841 8.887178 7.135294 33 H 5.733876 7.630292 7.224154 11.294908 8.086358 34 H 2.436319 4.187177 3.172123 7.107401 3.783533 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782288 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768500 6.907815 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519900 8.782622 8.670868 13.633831 9.877281 44 H 3.386218 5.145622 5.014320 9.892362 6.135860 45 H 2.552527 3.923285 3.538359 8.138926 4.486225 46 H 2.767249 4.799252 4.189990 8.574631 5.085818 47 H 2.690992 4.482877 4.394826 9.432152 5.580346 48 H 3.436270 5.707383 5.404081 10.242601 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082594 9.038865 7.930660 6.719318 27 C 8.705465 9.614341 9.370981 8.149455 7.063857 28 C 10.088785 10.997925 10.730239 9.486773 8.425432 29 C 10.851016 11.859841 11.718468 10.529492 9.386774 30 C 10.333757 11.442481 11.463916 10.369445 9.137864 31 C 8.979624 10.112089 10.194818 9.152684 7.889556 32 H 7.905816 8.355930 8.091680 7.332438 6.823963 33 H 9.102239 10.066477 10.126402 9.223682 8.166982 34 H 5.112888 6.007114 5.854242 4.737408 3.545491 35 H 6.804305 8.074508 8.404141 7.546732 6.171445 36 H 2.932485 4.252816 5.275410 5.287546 4.290678 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676760 7.403528 6.419221 42 H 11.928306 12.926131 12.755881 11.546299 10.425419 43 H 11.064419 12.225350 12.329757 11.281036 10.016777 44 H 7.100224 8.259284 8.573392 7.796348 6.559614 45 H 5.426195 6.528696 6.830065 6.111419 4.920042 46 H 6.442882 7.429727 7.308387 6.150475 4.920323 47 H 6.778489 7.934067 8.088429 7.122531 5.810873 48 H 7.832890 8.935626 8.935813 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645122 5.637807 6.466830 7.232434 7.238904 33 H 3.156630 3.668866 4.082635 4.086044 3.621162 34 H 3.196447 3.611175 4.996442 5.879390 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104269 36 H 7.302354 8.315330 9.603056 10.032399 9.217268 37 H 8.342470 9.148842 10.519213 11.167774 10.526089 38 H 10.060712 10.637995 12.023833 12.856382 12.392931 39 H 8.154364 8.188491 9.471605 10.606729 10.588468 40 H 5.900473 6.128608 7.467403 8.477628 8.320647 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051195 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324002 3.654300 4.734721 5.439766 5.222876 47 H 4.008387 4.727613 5.639643 5.960344 5.406271 48 H 2.666760 3.192207 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120146 4.161997 0.000000 34 H 4.435995 5.005964 4.958743 0.000000 35 H 2.832797 7.123842 4.789515 3.483055 0.000000 36 H 7.857476 8.728002 8.554344 5.229405 5.206397 37 H 9.148609 8.359658 9.278999 5.640851 6.817412 38 H 11.046497 9.108822 10.906893 7.030395 8.943285 39 H 9.448904 7.389583 9.498278 5.025225 8.085041 40 H 7.131763 6.464430 7.579300 2.761448 5.629924 41 H 3.369445 5.293484 4.221889 3.170551 4.522596 42 H 3.390731 8.017056 4.853242 6.933336 6.064455 43 H 2.136240 8.028714 4.130999 6.557886 4.576311 44 H 2.806422 5.154479 2.687429 3.641698 2.564512 45 H 4.106437 4.594270 3.791857 2.555330 3.019867 46 H 4.248284 7.414982 6.252132 2.655726 3.062789 47 H 4.428776 8.594207 6.840479 3.887189 2.514401 48 H 3.065555 7.890618 5.742587 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959275 4.305050 0.000000 40 H 4.762308 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811198 10.096619 7.340887 5.439280 42 H 11.095207 12.250922 13.927993 11.582127 9.496008 43 H 9.728921 11.173577 13.144594 11.552269 9.241168 44 H 6.036952 7.111102 9.066893 8.311494 6.116871 45 H 4.829001 5.526240 7.347000 6.683741 4.608253 46 H 5.810311 6.879195 8.455291 6.376668 4.040559 47 H 5.373039 6.965504 8.863769 7.540649 5.153430 48 H 6.703480 8.112984 9.925169 8.087684 5.702440 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772527 0.000000 46 H 3.495125 6.394540 6.057685 4.767558 4.406540 47 H 4.897051 6.874103 5.985671 4.912788 4.822188 48 H 3.556632 5.132394 4.544118 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585450915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1333 709. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 0.000000011 -0.000000067 -0.000000288 2 9 0.000000217 0.000000556 0.000000304 3 9 0.000000235 0.000000885 0.000000222 4 8 0.000000020 0.000000155 0.000000068 5 7 0.000000163 0.000000037 0.000000559 6 7 0.000000046 -0.000000171 0.000000489 7 7 0.000000208 0.000000046 0.000000806 8 7 -0.000000119 -0.000000127 -0.000000242 9 7 -0.000000402 -0.000001308 -0.000000624 10 6 0.000000115 -0.000000107 0.000000676 11 6 0.000000232 0.000000173 0.000000626 12 6 0.000000043 0.000000107 0.000000344 13 6 0.000000047 0.000000152 0.000000088 14 6 0.000000019 0.000000277 -0.000000055 15 6 0.000000001 0.000000424 -0.000000326 16 6 -0.000000105 0.000000062 -0.000000186 17 6 -0.000000137 -0.000000361 -0.000000261 18 6 -0.000000058 -0.000000382 -0.000000338 19 6 -0.000000348 -0.000001137 -0.000000561 20 6 -0.000000199 -0.000000560 -0.000000413 21 6 -0.000000248 -0.000000816 -0.000000366 22 6 -0.000000396 -0.000000942 -0.000000445 23 6 -0.000000281 -0.000000960 -0.000000542 24 6 -0.000000246 -0.000000705 -0.000000517 25 6 -0.000000225 -0.000000487 -0.000000427 26 6 0.000000131 0.000000509 0.000000159 27 6 0.000000122 0.000000589 0.000000207 28 6 0.000000273 0.000000797 0.000000224 29 6 0.000000251 0.000000962 0.000000344 30 6 0.000000236 0.000000877 0.000000411 31 6 0.000000224 0.000000640 0.000000310 32 1 0.000000107 -0.000000269 0.000000727 33 1 0.000000250 0.000000317 0.000000746 34 1 -0.000000011 0.000000025 -0.000000112 35 1 0.000000086 0.000000324 -0.000000004 36 1 -0.000000233 -0.000000491 -0.000000342 37 1 -0.000000258 -0.000000850 -0.000000352 38 1 -0.000000359 -0.000001171 -0.000000472 39 1 -0.000000253 -0.000000673 -0.000000539 40 1 -0.000000155 -0.000000347 -0.000000391 41 1 0.000000118 0.000000470 0.000000088 42 1 0.000000329 0.000001140 0.000000395 43 1 0.000000312 0.000000980 0.000000443 44 1 0.000000141 0.000000161 0.000000434 45 1 0.000000057 -0.000000116 0.000000234 46 1 -0.000000023 0.000000353 -0.000000390 47 1 -0.000000003 0.000000433 -0.000000455 48 1 0.000000064 0.000000595 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001308 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 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= -3.82D-11 DEPred=-5.80D-12 R= 6.59D+00 Trust test= 6.59D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.54945205D-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= 2.33368420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 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2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.415093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977251 6.694373 2 9 0 -2.005375 10.811608 2.790465 3 9 0 2.380428 9.362862 -0.051220 4 8 0 1.084753 8.431531 4.468648 5 7 0 1.112909 11.206999 5.095353 6 7 0 2.111525 10.935102 5.962650 7 7 0 2.702796 12.624625 4.577915 8 7 0 -0.487056 7.380679 6.491407 9 7 0 3.763375 4.203123 11.978395 10 6 0 3.037981 11.809902 5.611604 11 6 0 1.483562 12.211753 4.279362 12 6 0 -0.111177 10.438714 5.109424 13 6 0 -0.054419 9.196621 4.176824 14 6 0 -1.350910 8.340590 4.375886 15 6 0 -1.363110 7.114367 3.453562 16 6 0 -1.472200 7.893356 5.806945 17 6 0 -2.182725 7.278567 8.051757 18 6 0 -0.862546 7.032626 7.771373 19 6 0 2.980399 4.686039 11.266889 20 6 0 0.125103 6.437946 8.682745 21 6 0 -0.109189 6.369110 10.064293 22 6 0 0.820808 5.793643 10.914435 23 6 0 2.016786 5.278596 10.393129 24 6 0 2.266424 5.349696 9.015735 25 6 0 1.326847 5.924538 8.174058 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182087 9.293445 1.967006 28 6 0 1.293242 9.720935 0.652485 29 6 0 0.324969 10.502237 0.040649 30 6 0 -0.793885 10.863896 0.784489 31 6 0 -0.902679 10.436144 2.097902 32 1 0 3.987971 11.865133 6.126149 33 1 0 0.841885 12.607223 3.504381 34 1 0 0.914042 7.995904 5.326339 35 1 0 -2.211646 8.972416 4.139677 36 1 0 -2.732900 7.070633 8.958192 37 1 0 -1.018915 6.784543 10.485367 38 1 0 0.632222 5.747664 11.981603 39 1 0 3.191820 4.952213 8.612749 40 1 0 1.515715 5.973340 7.107559 41 1 0 1.958473 8.684676 2.413068 42 1 0 0.446203 10.817711 -0.989488 43 1 0 -1.583708 11.472971 0.358732 44 1 0 -0.939514 11.090526 4.826717 45 1 0 -0.259671 10.114534 6.140911 46 1 0 -0.479553 6.497710 3.633356 47 1 0 -2.255039 6.509369 3.635960 48 1 0 -1.366249 7.421432 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793263 0.000000 5 N 5.441767 3.897761 5.612011 2.845483 0.000000 6 N 5.920271 5.198737 6.221808 3.090982 1.350321 7 N 7.628559 5.352465 5.672030 4.495781 2.192064 8 N 2.556261 5.270060 7.413332 2.768831 4.376023 9 N 9.350309 12.703094 13.162336 9.025007 10.171308 10 C 7.203509 5.864372 6.203867 4.066306 2.082285 11 C 6.599084 4.043501 5.260655 3.805911 1.346386 12 C 4.088021 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716402 3.810747 5.599402 2.959283 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262556 17 C 1.715143 6.339955 9.530210 4.984416 5.918962 18 C 2.543650 6.355800 8.782929 4.081286 5.337499 19 C 8.190297 11.585780 12.261005 7.989885 9.170512 20 C 3.983503 7.641127 9.482815 4.759614 6.048885 21 C 4.700519 8.731545 10.839020 6.081967 7.041950 22 C 6.074956 9.958222 11.636896 6.969669 7.953079 23 C 6.765799 10.227047 11.220423 6.775629 8.001836 24 C 6.297189 9.318516 9.916057 5.618723 7.141988 25 C 4.981781 7.998139 8.977043 4.480366 6.117891 26 C 5.265521 2.375785 3.626384 2.357951 3.023889 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594248 4.079387 1.343648 4.033501 4.688281 29 C 7.840136 3.617692 2.351920 4.946946 5.164065 30 C 6.926089 2.344010 3.609401 4.797782 4.726217 31 C 5.605757 1.355196 4.068102 3.686298 3.693443 32 H 7.985886 6.939517 6.856051 4.792244 3.124365 33 H 6.789751 3.441046 5.053246 4.292459 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225528 35 H 2.843150 2.290316 6.229223 3.356639 4.118173 36 H 2.449579 7.250175 10.609899 6.048348 6.842609 37 H 4.424841 8.740817 11.367627 6.583228 7.290751 38 H 6.772131 10.820234 12.685217 7.990771 8.800900 39 H 7.122529 9.759218 9.755847 5.806802 7.471030 40 H 4.925249 7.378632 7.967729 3.632118 5.621602 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133624 43 H 7.366600 2.555099 4.509434 5.767361 5.456928 44 H 4.157030 2.315205 6.148261 3.360971 2.073203 45 H 3.491420 3.841729 6.773303 2.726983 2.042216 46 H 4.211113 4.652775 5.474002 2.623820 5.181773 47 H 3.465804 4.391634 6.574593 3.942370 5.961596 48 H 4.611162 3.471375 4.882540 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434651 6.429275 0.000000 9 N 9.178090 11.261156 7.633483 0.000000 10 C 1.321678 1.358174 5.728696 9.946120 0.000000 11 C 2.204004 1.321411 5.667076 11.340670 2.086282 12 C 2.432036 3.602659 3.376794 10.053731 3.471245 13 C 3.301939 4.417502 2.973569 10.018737 4.295436 14 C 4.608445 5.901382 2.478528 10.053491 5.729354 15 C 5.741657 6.939648 3.172838 10.364795 6.787843 16 C 4.703142 6.428531 1.304543 8.894709 5.976556 17 C 6.014582 8.032200 2.306601 7.760989 7.330970 18 C 5.229330 7.360726 1.378566 6.863255 6.534607 19 C 8.242613 10.384632 6.487647 1.162970 9.095878 20 C 5.618647 7.859334 2.462813 5.393771 6.839202 21 C 6.527122 8.782885 3.732502 4.832395 7.702814 22 C 7.254014 9.505561 4.877742 3.510052 8.320532 23 C 7.185692 9.394225 5.090325 2.592351 8.158663 24 C 6.367266 8.532834 4.251915 3.511815 7.342865 25 C 5.532792 7.727654 2.870872 4.834555 6.643167 26 C 4.040227 4.387077 4.430798 11.355584 4.673326 27 C 4.418605 4.497351 5.187959 11.523990 4.802083 28 C 5.508325 5.082053 6.537528 12.838381 5.656922 29 C 6.200746 5.544851 7.212197 13.928792 6.332927 30 C 5.937999 5.451333 6.692971 13.799929 6.235316 31 C 4.926526 4.892787 5.367634 12.579616 5.455467 32 H 2.100652 2.150704 6.345834 9.643943 1.081798 33 H 3.232811 2.148434 6.164833 12.287104 3.146260 34 H 3.236934 5.018450 1.923268 8.170296 4.374823 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883011 8.920787 3.350368 7.716595 8.183116 37 H 6.890701 9.102510 4.073079 5.635881 8.091119 38 H 8.082428 10.314769 5.836247 3.491381 9.116759 39 H 6.632120 8.682450 4.892000 3.495051 7.487218 40 H 5.126879 7.214420 2.524152 5.648955 6.214550 41 H 4.205636 4.556729 4.930910 10.716224 4.600327 42 H 7.149777 6.273208 8.285406 14.930586 7.160739 43 H 6.734088 6.123881 7.453804 14.712530 7.004727 44 H 3.259346 3.960023 4.091317 10.986355 4.117526 45 H 2.515487 4.185657 2.765594 9.230704 3.745524 46 H 5.641785 6.968402 2.991345 9.638840 6.671274 47 H 6.638334 7.928667 3.469658 10.542121 7.746927 48 H 6.090852 6.953590 4.180228 11.327959 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386284 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969472 2.523073 1.504214 2.481358 17 C 7.211723 4.789068 4.819100 3.915589 4.673557 18 C 6.672460 4.387706 4.272789 3.671321 4.347498 19 C 10.377978 8.975828 8.934455 8.921990 9.263419 20 C 7.387289 5.369413 5.286383 4.934339 5.478749 21 C 8.374889 6.411896 6.531471 6.147079 6.769749 22 C 9.255030 7.492893 7.598795 7.345470 7.885331 23 C 9.259111 7.685869 7.634347 7.544825 7.934188 24 C 8.374600 6.841809 6.603045 6.599905 6.872071 25 C 7.397451 5.642488 5.347177 5.237728 5.561892 26 C 3.316197 2.517892 1.524981 2.537841 2.998738 27 C 3.735559 3.585940 2.534092 3.623080 3.665550 28 C 4.403934 4.727779 3.809470 4.770807 4.657943 29 C 4.715026 5.087900 4.353908 5.125970 5.096592 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632456 7.638492 33 H 1.081084 2.861280 3.589951 4.875657 5.919126 34 H 4.381084 2.658090 1.923804 2.480358 3.077308 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130259 5.747210 5.878398 4.951789 5.672671 37 H 8.615770 6.563362 6.822469 6.313261 7.047946 38 H 10.091270 8.353768 8.560453 8.276654 8.864351 39 H 8.625387 7.299641 6.944818 7.075910 7.213842 40 H 6.849637 5.155471 4.630774 4.613399 4.789705 41 H 4.018565 3.824975 2.724823 3.863038 3.818562 42 H 5.547996 6.136044 5.437770 6.176810 6.060451 43 H 5.032423 5.080069 4.700885 5.099366 5.350146 44 H 2.725444 1.091295 2.189207 2.816850 4.227863 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076301 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880669 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764459 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767792 27 C 4.873461 7.239192 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909044 11.868540 8.753721 29 C 6.579228 8.992132 8.556429 12.919285 9.552185 30 C 5.874460 8.221718 7.968681 12.739382 9.100331 31 C 4.532894 6.859825 6.616178 11.498361 7.771877 32 H 6.759465 7.926036 7.041832 8.887171 7.135285 33 H 5.733876 7.630300 7.224156 11.294907 8.086360 34 H 2.436318 4.187176 3.172122 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742439 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622502 43 H 6.519901 8.782624 8.670869 13.633833 9.877282 44 H 3.386222 5.145629 5.014327 9.892370 6.135867 45 H 2.552526 3.923287 3.538364 8.138935 4.486231 46 H 2.767249 4.799250 4.189988 8.574628 5.085815 47 H 2.690992 4.482874 4.394824 9.432148 5.580343 48 H 3.436270 5.707382 5.404080 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040297 9.082600 9.038867 7.930656 6.719313 27 C 8.705469 9.614345 9.370981 8.149450 7.063851 28 C 10.088789 10.997929 10.730239 9.486767 8.425426 29 C 10.851022 11.859846 11.718468 10.529487 9.386769 30 C 10.333764 11.442487 11.463917 10.369441 9.137860 31 C 8.979631 10.112096 10.194820 9.152681 7.889552 32 H 7.905819 8.355932 8.091672 7.332418 6.823942 33 H 9.102255 10.066490 10.126402 9.223667 8.166967 34 H 5.112893 6.007118 5.854243 4.737404 3.545485 35 H 6.804307 8.074511 8.404142 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676759 7.403522 6.419214 42 H 11.928311 12.926136 12.755881 11.546293 10.425414 43 H 11.064426 12.225356 12.329759 11.281033 10.016773 44 H 7.100241 8.259299 8.573400 7.796348 6.559612 45 H 5.426212 6.528711 6.830074 6.111420 4.920040 46 H 6.442877 7.429722 7.308384 6.150474 4.920323 47 H 6.778482 7.934060 8.088425 7.122531 5.810875 48 H 7.832887 8.935623 8.935811 7.822515 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645133 5.637822 6.466849 7.232452 7.238919 33 H 3.156614 3.668840 4.082609 4.086025 3.621152 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342481 9.148852 10.519222 11.167785 10.526101 38 H 10.060720 10.638002 12.023840 12.856390 12.392940 39 H 8.154356 8.188481 9.471595 10.606720 10.588460 40 H 5.900462 6.128596 7.467391 8.477618 8.320637 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654299 4.734720 5.439765 5.222875 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495170 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005963 4.958730 0.000000 35 H 2.832797 7.123843 4.789517 3.483054 0.000000 36 H 7.857477 8.727990 8.554354 5.229404 5.206396 37 H 9.148621 8.359670 9.279027 5.640859 6.817417 38 H 11.046506 9.108832 10.906915 7.030402 8.943289 39 H 9.448896 7.389553 9.498252 5.025218 8.085038 40 H 7.131753 6.464398 7.579271 2.761435 5.629920 41 H 3.369445 5.293499 4.221861 3.170551 4.522596 42 H 3.390731 8.017076 4.853224 6.933336 6.064455 43 H 2.136241 8.028728 4.130996 6.557886 4.576312 44 H 2.806421 5.154478 2.687438 3.641699 2.564514 45 H 4.106435 4.594266 3.791862 2.555332 3.019864 46 H 4.248284 7.414986 6.252118 2.655727 3.062789 47 H 4.428776 8.594208 6.840473 3.887189 2.514401 48 H 3.065554 7.890624 5.742576 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301535 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811206 10.096625 7.340876 5.439266 42 H 11.095207 12.250932 13.928000 11.582118 9.495997 43 H 9.728922 11.173589 13.144604 11.552261 9.241159 44 H 6.036958 7.111127 9.066914 8.311489 6.116861 45 H 4.829003 5.526264 7.347020 6.683736 4.608242 46 H 5.810309 6.879189 8.455285 6.376668 4.040562 47 H 5.373037 6.965494 8.863760 7.540652 5.153437 48 H 6.703479 8.112981 9.925166 8.087683 5.702441 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985222 4.530357 0.000000 45 H 4.567436 7.199674 6.085394 1.772528 0.000000 46 H 3.495125 6.394539 6.057685 4.767560 4.406540 47 H 4.897051 6.874102 5.985670 4.912790 4.822187 48 H 3.556632 5.132394 4.544117 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585700634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000015 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2032 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1103 309. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000104 -0.000000105 -0.000000126 2 9 0.000000171 0.000000580 0.000000328 3 9 0.000000220 0.000000894 0.000000235 4 8 0.000000054 0.000000144 -0.000000053 5 7 0.000000050 0.000000051 0.000000443 6 7 0.000000134 -0.000000208 0.000000539 7 7 0.000000144 0.000000036 0.000000826 8 7 0.000000028 -0.000000214 -0.000000165 9 7 -0.000000427 -0.000001281 -0.000000651 10 6 0.000000155 -0.000000112 0.000000632 11 6 0.000000233 0.000000186 0.000000730 12 6 0.000000132 0.000000057 0.000000284 13 6 0.000000107 0.000000298 0.000000140 14 6 0.000000063 0.000000233 -0.000000146 15 6 0.000000010 0.000000433 -0.000000300 16 6 -0.000000101 0.000000016 -0.000000202 17 6 -0.000000116 -0.000000348 -0.000000382 18 6 -0.000000252 -0.000000347 -0.000000216 19 6 -0.000000276 -0.000001198 -0.000000503 20 6 -0.000000220 -0.000000544 -0.000000380 21 6 -0.000000268 -0.000000770 -0.000000459 22 6 -0.000000335 -0.000000969 -0.000000451 23 6 -0.000000366 -0.000000910 -0.000000522 24 6 -0.000000260 -0.000000707 -0.000000559 25 6 -0.000000233 -0.000000523 -0.000000415 26 6 0.000000166 0.000000475 0.000000213 27 6 0.000000211 0.000000567 0.000000117 28 6 0.000000178 0.000000835 0.000000234 29 6 0.000000307 0.000000941 0.000000370 30 6 0.000000301 0.000000864 0.000000339 31 6 0.000000143 0.000000677 0.000000255 32 1 0.000000113 -0.000000280 0.000000719 33 1 0.000000234 0.000000328 0.000000755 34 1 -0.000000038 -0.000000022 -0.000000029 35 1 0.000000052 0.000000361 -0.000000017 36 1 -0.000000147 -0.000000481 -0.000000413 37 1 -0.000000236 -0.000000823 -0.000000356 38 1 -0.000000338 -0.000001159 -0.000000466 39 1 -0.000000251 -0.000000691 -0.000000520 40 1 -0.000000166 -0.000000345 -0.000000417 41 1 0.000000114 0.000000469 0.000000097 42 1 0.000000326 0.000001130 0.000000426 43 1 0.000000305 0.000000979 0.000000459 44 1 0.000000117 0.000000168 0.000000394 45 1 0.000000028 -0.000000088 0.000000296 46 1 -0.000000002 0.000000357 -0.000000380 47 1 -0.000000029 0.000000425 -0.000000444 48 1 0.000000065 0.000000623 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000026 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= -1.46D-11 DEPred=-3.42D-12 R= 4.26D+00 Trust test= 4.26D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.07663432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94040 0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 0.00000 0.00000 -0.00000 -0.00000 0.03942 D14 -1.56875 0.00000 0.00000 0.00001 0.00001 -1.56873 D15 2.56797 0.00000 0.00000 0.00002 0.00002 2.56799 D16 0.52849 0.00000 0.00000 0.00002 0.00002 0.52851 D17 1.53701 0.00000 0.00000 0.00002 0.00002 1.53702 D18 -0.60946 0.00000 0.00000 0.00002 0.00002 -0.60944 D19 -2.64894 0.00000 0.00000 0.00002 0.00002 -2.64892 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12401 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 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D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000013 0.000004 NO Predicted change in Energy=-4.532310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977246 6.694369 2 9 0 -2.005372 10.811608 2.790468 3 9 0 2.380432 9.362869 -0.051218 4 8 0 1.084754 8.431525 4.468646 5 7 0 1.112908 11.206998 5.095353 6 7 0 2.111535 10.935093 5.962635 7 7 0 2.702781 12.624640 4.577917 8 7 0 -0.487057 7.380674 6.491406 9 7 0 3.763373 4.203127 11.978399 10 6 0 3.037983 11.809903 5.611590 11 6 0 1.483546 12.211766 4.279373 12 6 0 -0.111175 10.438707 5.109427 13 6 0 -0.054417 9.196618 4.176825 14 6 0 -1.350908 8.340586 4.375884 15 6 0 -1.363107 7.114364 3.453558 16 6 0 -1.472199 7.893350 5.806943 17 6 0 -2.182726 7.278563 8.051755 18 6 0 -0.862547 7.032623 7.771371 19 6 0 2.980397 4.686041 11.266892 20 6 0 0.125102 6.437944 8.682745 21 6 0 -0.109183 6.369127 10.064295 22 6 0 0.820814 5.793661 10.914439 23 6 0 2.016784 5.278597 10.393131 24 6 0 2.266415 5.349678 9.015735 25 6 0 1.326838 5.924519 8.174056 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182090 9.293447 1.967007 28 6 0 1.293246 9.720940 0.652488 29 6 0 0.324973 10.502244 0.040653 30 6 0 -0.793882 10.863900 0.784493 31 6 0 -0.902676 10.436145 2.097905 32 1 0 3.987979 11.865131 6.126123 33 1 0 0.841856 12.607244 3.504406 34 1 0 0.914044 7.995898 5.326337 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732901 7.070629 8.958189 37 1 0 -1.018902 6.784575 10.485369 38 1 0 0.632234 5.747698 11.981608 39 1 0 3.191804 4.952182 8.612749 40 1 0 1.515700 5.973307 7.107556 41 1 0 1.958476 8.684677 2.413069 42 1 0 0.446207 10.817719 -0.989484 43 1 0 -1.583704 11.472976 0.358737 44 1 0 -0.939515 11.090517 4.826724 45 1 0 -0.259665 10.114525 6.140914 46 1 0 -0.479550 6.497707 3.633353 47 1 0 -2.255036 6.509366 3.635954 48 1 0 -1.366245 7.421431 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441767 3.897756 5.612008 2.845488 0.000000 6 N 5.920280 5.198732 6.221786 3.090976 1.350321 7 N 7.628559 5.352454 5.672033 4.495794 2.192064 8 N 2.556261 5.270059 7.413334 2.768832 4.376026 9 N 9.350309 12.703091 13.162339 9.025006 10.171308 10 C 7.203515 5.864363 6.203850 4.066308 2.082285 11 C 6.599080 4.043493 5.260669 3.805927 1.346386 12 C 4.088019 3.017385 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879388 2.439124 3.847641 15 C 3.716404 3.810748 5.599403 2.959281 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262558 17 C 1.715142 6.339952 9.530211 4.984417 5.918962 18 C 2.543650 6.355798 8.782931 4.081287 5.337499 19 C 8.190297 11.585777 12.261007 7.989885 9.170512 20 C 3.983503 7.641124 9.482817 4.759614 6.048885 21 C 4.700519 8.731536 10.839017 6.081961 7.041937 22 C 6.074956 9.958213 11.636893 6.969665 7.953068 23 C 6.765799 10.227044 11.220425 6.775629 8.001836 24 C 6.297188 9.318518 9.916065 5.618729 7.142000 25 C 4.981780 7.998142 8.977051 4.480373 6.117905 26 C 5.265521 2.375786 3.626384 2.357951 3.023886 27 C 6.424482 3.625302 2.348207 2.647751 3.667835 28 C 7.594248 4.079387 1.343648 4.033501 4.688277 29 C 7.840136 3.617692 2.351920 4.946946 5.164060 30 C 6.926088 2.344010 3.609401 4.797782 4.726212 31 C 5.605756 1.355196 4.068102 3.686298 3.693439 32 H 7.985896 6.939508 6.856024 4.792243 3.124365 33 H 6.789740 3.441036 5.053281 4.292481 2.136650 34 H 4.112714 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449580 7.250173 10.609900 6.048349 6.842609 37 H 4.424842 8.740802 11.367618 6.583219 7.290727 38 H 6.772132 10.820222 12.685211 7.990763 8.800881 39 H 7.122528 9.759225 9.755860 5.806812 7.471051 40 H 4.925247 7.378641 7.967743 3.632133 5.621629 41 H 6.562393 4.514240 2.590502 2.247860 3.777795 42 H 8.873688 4.505365 2.595797 5.991065 6.133618 43 H 7.366598 2.555098 4.509434 5.767361 5.456922 44 H 4.157023 2.315206 6.148263 3.360971 2.073203 45 H 3.491422 3.841732 6.773301 2.726982 2.042217 46 H 4.211114 4.652776 5.474003 2.623817 5.181774 47 H 3.465806 4.391636 6.574594 3.942369 5.961597 48 H 4.611163 3.471377 4.882540 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434656 6.429283 0.000000 9 N 9.178091 11.261166 7.633483 0.000000 10 C 1.321678 1.358174 5.728704 9.946130 0.000000 11 C 2.204004 1.321411 5.667081 11.340675 2.086282 12 C 2.432036 3.602659 3.376791 10.053724 3.471245 13 C 3.301933 4.417505 2.973569 10.018735 4.295434 14 C 4.608444 5.901384 2.478528 10.053491 5.729354 15 C 5.741653 6.939652 3.172838 10.364797 6.787841 16 C 4.703147 6.428535 1.304543 8.894709 5.976562 17 C 6.014591 8.032202 2.306602 7.760988 7.330979 18 C 5.229337 7.360731 1.378566 6.863255 6.534615 19 C 8.242616 10.384643 6.487646 1.162970 9.095888 20 C 5.618653 7.859341 2.462813 5.393771 6.839211 21 C 6.527116 8.782876 3.732500 4.832395 7.702810 22 C 7.254009 9.505555 4.877741 3.510052 8.320529 23 C 7.185695 9.394235 5.090325 2.592351 8.158673 24 C 6.367281 8.532860 4.251916 3.511815 7.342889 25 C 5.532810 7.727681 2.870873 4.834555 6.643192 26 C 4.040214 4.387076 4.430798 11.355583 4.673316 27 C 4.418587 4.497355 5.187960 11.523991 4.802071 28 C 5.508305 5.082053 6.537529 12.838382 5.656905 29 C 6.200728 5.544845 7.212198 13.928793 6.332909 30 C 5.937985 5.451323 6.692971 13.799928 6.235301 31 C 4.926515 4.892780 5.367633 12.579614 5.455455 32 H 2.100652 2.150704 6.345843 9.643956 1.081798 33 H 3.232811 2.148434 6.164837 12.287108 3.146260 34 H 3.236932 5.018462 1.923270 8.170295 4.374828 35 H 5.085782 6.138599 3.322419 10.949544 6.146257 36 H 6.883022 8.920788 3.350368 7.716593 8.183126 37 H 6.890686 9.102487 4.073075 5.635882 8.091104 38 H 8.082415 10.314753 5.836244 3.491381 9.116748 39 H 6.632142 8.682489 4.892002 3.495051 7.487253 40 H 5.126907 7.214461 2.524155 5.648955 6.214588 41 H 4.205618 4.556738 4.930911 10.716226 4.600317 42 H 7.149759 6.273201 8.285407 14.930587 7.160720 43 H 6.734076 6.123869 7.453804 14.712529 7.004711 44 H 3.259349 3.960020 4.091311 10.986345 4.117526 45 H 2.515493 4.185657 2.765591 9.230693 3.745527 46 H 5.641779 6.968410 2.991347 9.638843 6.671274 47 H 6.638331 7.928670 3.469659 10.542124 7.746927 48 H 6.090844 6.953592 4.180229 11.327961 6.995634 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386291 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969471 2.523073 1.504214 2.481359 17 C 7.211720 4.789064 4.819099 3.915589 4.673559 18 C 6.672460 4.387701 4.272787 3.671321 4.347500 19 C 10.377982 8.975821 8.934453 8.921989 9.263421 20 C 7.387291 5.369407 5.286381 4.934339 5.478751 21 C 8.374875 6.411880 6.531463 6.147077 6.769752 22 C 9.255019 7.492878 7.598788 7.345468 7.885335 23 C 9.259115 7.685862 7.634345 7.544825 7.934190 24 C 8.374619 6.841812 6.603049 6.599906 6.872071 25 C 7.397471 5.642493 5.347182 5.237730 5.561892 26 C 3.316203 2.517892 1.524981 2.537842 2.998739 27 C 3.735572 3.585939 2.534092 3.623080 3.665551 28 C 4.403944 4.727779 3.809470 4.770808 4.657944 29 C 4.715030 5.087901 4.353908 5.125970 5.096593 30 C 4.383789 4.399083 3.851565 4.424419 4.637558 31 C 3.688589 3.113799 2.564737 3.127534 3.617184 32 H 3.130946 4.457736 5.221273 6.632456 7.638489 33 H 1.081084 2.861279 3.589962 4.875661 5.919137 34 H 4.381096 2.658089 1.923804 2.480358 3.077307 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130254 5.747206 5.878397 4.951789 5.672673 37 H 8.615743 6.563338 6.822457 6.313257 7.047951 38 H 10.091250 8.353748 8.560443 8.276652 8.864356 39 H 8.625418 7.299650 6.944826 7.075912 7.213841 40 H 6.849673 5.155486 4.630786 4.613402 4.789702 41 H 4.018583 3.824974 2.724823 3.863039 3.818562 42 H 5.547999 6.136044 5.437770 6.176810 6.060452 43 H 5.032417 5.080070 4.700885 5.099366 5.350148 44 H 2.725438 1.091295 2.189206 2.816847 4.227861 45 H 3.301899 1.091380 2.177689 2.730019 4.176175 46 H 6.076311 4.224450 2.785717 2.169520 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880675 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299707 6.767792 27 C 4.873462 7.239192 6.556105 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868541 8.753722 29 C 6.579229 8.992131 8.556429 12.919286 9.552185 30 C 5.874460 8.221717 7.968680 12.739381 9.100330 31 C 4.532893 6.859823 6.616176 11.498360 7.771876 32 H 6.759472 7.926049 7.041845 8.887185 7.135299 33 H 5.733875 7.630290 7.224153 11.294911 8.086359 34 H 2.436320 4.187177 3.172123 7.107402 3.783533 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829341 2.742443 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408380 40 H 3.782288 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276851 9.768501 6.907815 42 H 7.643536 10.058872 9.632880 13.936942 10.622502 43 H 6.519900 8.782622 8.670868 13.633831 9.877281 44 H 3.386216 5.145619 5.014318 9.892361 6.135858 45 H 2.552527 3.923284 3.538358 8.138924 4.486223 46 H 2.767249 4.799252 4.189990 8.574631 5.085818 47 H 2.690992 4.482877 4.394826 9.432152 5.580346 48 H 3.436270 5.707384 5.404081 10.242601 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082594 9.038866 7.930661 6.719319 27 C 8.705464 9.614341 9.370982 8.149456 7.063858 28 C 10.088784 10.997925 10.730240 9.486774 8.425434 29 C 10.851016 11.859841 11.718469 10.529493 9.386775 30 C 10.333756 11.442481 11.463916 10.369445 9.137865 31 C 8.979623 10.112089 10.194818 9.152685 7.889557 32 H 7.905820 8.355934 8.091687 7.332446 6.823970 33 H 9.102238 10.066476 10.126404 9.223686 8.166986 34 H 5.112888 6.007114 5.854243 4.737409 3.545492 35 H 6.804304 8.074508 8.404141 7.546732 6.171445 36 H 2.932485 4.252816 5.275410 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257012 9.051273 8.676761 7.403529 6.419223 42 H 11.928305 12.926131 12.755881 11.546300 10.425420 43 H 11.064418 12.225349 12.329757 11.281037 10.016778 44 H 7.100220 8.259280 8.573390 7.796347 6.559613 45 H 5.426193 6.528693 6.830064 6.111419 4.920041 46 H 6.442882 7.429727 7.308387 6.150474 4.920322 47 H 6.778489 7.934067 8.088429 7.122530 5.810872 48 H 7.832890 8.935626 8.935813 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645119 5.637803 6.466825 7.232429 7.238900 33 H 3.156633 3.668870 4.082639 4.086047 3.621162 34 H 3.196447 3.611175 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000503 5.057351 4.104269 36 H 7.302353 8.315330 9.603056 10.032399 9.217267 37 H 8.342469 9.148841 10.519212 11.167773 10.526088 38 H 10.060711 10.637994 12.023833 12.856381 12.392930 39 H 8.154365 8.188493 9.471606 10.606731 10.588470 40 H 5.900475 6.128610 7.467405 8.477630 8.320648 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928003 4.985125 4.051197 45 H 3.462574 4.491585 5.717453 6.140466 5.434906 46 H 3.324002 3.654301 4.734722 5.439766 5.222877 47 H 4.008388 4.727613 5.639644 5.960344 5.406271 48 H 2.666761 3.192208 3.928297 4.235706 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495156 0.000000 33 H 3.120146 4.161997 0.000000 34 H 4.435995 5.005966 4.958746 0.000000 35 H 2.832797 7.123842 4.789514 3.483055 0.000000 36 H 7.857475 8.728005 8.554341 5.229405 5.206397 37 H 9.148608 8.359661 9.278995 5.640850 6.817411 38 H 11.046496 9.108826 10.906892 7.030395 8.943285 39 H 9.448905 7.389591 9.498284 5.025226 8.085041 40 H 7.131764 6.464438 7.579306 2.761450 5.629924 41 H 3.369445 5.293481 4.221894 3.170551 4.522595 42 H 3.390731 8.017050 4.853245 6.933336 6.064454 43 H 2.136240 8.028710 4.130997 6.557886 4.576311 44 H 2.806423 5.154480 2.687428 3.641698 2.564512 45 H 4.106437 4.594270 3.791857 2.555329 3.019868 46 H 4.248285 7.414982 6.252135 2.655725 3.062789 47 H 4.428777 8.594207 6.840480 3.887189 2.514401 48 H 3.065556 7.890616 5.742589 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811198 10.096619 7.340889 5.439282 42 H 11.095207 12.250921 13.927992 11.582129 9.496010 43 H 9.728920 11.173575 13.144593 11.552270 9.241170 44 H 6.036948 7.111098 9.066890 8.311495 6.116871 45 H 4.829000 5.526237 7.346997 6.683741 4.608254 46 H 5.810311 6.879195 8.455291 6.376667 4.040558 47 H 5.373040 6.965505 8.863770 7.540648 5.153429 48 H 6.703481 8.112984 9.925170 8.087683 5.702439 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473495 5.985225 4.530360 0.000000 45 H 4.567434 7.199675 6.085396 1.772527 0.000000 46 H 3.495126 6.394541 6.057686 4.767558 4.406539 47 H 4.897051 6.874104 5.985671 4.912787 4.822189 48 H 3.556632 5.132395 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584985318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2452 95. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000005 -0.000000056 -0.000000304 2 9 0.000000225 0.000000553 0.000000312 3 9 0.000000245 0.000000883 0.000000213 4 8 0.000000025 0.000000141 0.000000075 5 7 0.000000183 0.000000038 0.000000555 6 7 0.000000029 -0.000000120 0.000000458 7 7 0.000000245 0.000000069 0.000000805 8 7 -0.000000162 -0.000000095 -0.000000269 9 7 -0.000000416 -0.000001298 -0.000000638 10 6 0.000000127 -0.000000154 0.000000713 11 6 0.000000171 0.000000129 0.000000638 12 6 0.000000051 0.000000104 0.000000347 13 6 0.000000034 0.000000178 0.000000071 14 6 0.000000009 0.000000289 -0.000000052 15 6 0.000000012 0.000000419 -0.000000322 16 6 -0.000000048 0.000000022 -0.000000163 17 6 -0.000000160 -0.000000359 -0.000000249 18 6 -0.000000039 -0.000000377 -0.000000387 19 6 -0.000000390 -0.000001115 -0.000000595 20 6 -0.000000179 -0.000000572 -0.000000400 21 6 -0.000000239 -0.000000824 -0.000000352 22 6 -0.000000332 -0.000000972 -0.000000455 23 6 -0.000000287 -0.000000953 -0.000000551 24 6 -0.000000254 -0.000000711 -0.000000462 25 6 -0.000000206 -0.000000499 -0.000000415 26 6 0.000000121 0.000000509 0.000000160 27 6 0.000000109 0.000000596 0.000000217 28 6 0.000000270 0.000000787 0.000000247 29 6 0.000000254 0.000000968 0.000000332 30 6 0.000000231 0.000000879 0.000000410 31 6 0.000000239 0.000000619 0.000000336 32 1 0.000000116 -0.000000260 0.000000730 33 1 0.000000247 0.000000322 0.000000733 34 1 -0.000000003 0.000000025 -0.000000111 35 1 0.000000082 0.000000322 -0.000000007 36 1 -0.000000236 -0.000000494 -0.000000328 37 1 -0.000000267 -0.000000844 -0.000000347 38 1 -0.000000356 -0.000001172 -0.000000482 39 1 -0.000000267 -0.000000667 -0.000000531 40 1 -0.000000158 -0.000000345 -0.000000391 41 1 0.000000117 0.000000473 0.000000080 42 1 0.000000329 0.000001140 0.000000392 43 1 0.000000310 0.000000982 0.000000442 44 1 0.000000140 0.000000165 0.000000426 45 1 0.000000058 -0.000000114 0.000000220 46 1 -0.000000031 0.000000355 -0.000000393 47 1 -0.000000006 0.000000434 -0.000000455 48 1 0.000000064 0.000000598 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001298 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000023 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= -2.86D-11 DEPred=-4.53D-12 R= 6.32D+00 Trust test= 6.32D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-9.51513914D-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= 2.33368422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.452405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977252 6.694373 2 9 0 -2.005375 10.811607 2.790465 3 9 0 2.380428 9.362862 -0.051220 4 8 0 1.084753 8.431531 4.468649 5 7 0 1.112908 11.206999 5.095354 6 7 0 2.111523 10.935103 5.962653 7 7 0 2.702796 12.624625 4.577917 8 7 0 -0.487056 7.380679 6.491407 9 7 0 3.763375 4.203122 11.978395 10 6 0 3.037980 11.809903 5.611607 11 6 0 1.483563 12.211752 4.279362 12 6 0 -0.111177 10.438714 5.109423 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350909 8.340589 4.375886 15 6 0 -1.363109 7.114366 3.453561 16 6 0 -1.472199 7.893356 5.806945 17 6 0 -2.182724 7.278568 8.051757 18 6 0 -0.862546 7.032627 7.771373 19 6 0 2.980399 4.686038 11.266888 20 6 0 0.125103 6.437946 8.682745 21 6 0 -0.109188 6.369112 10.064293 22 6 0 0.820809 5.793645 10.914435 23 6 0 2.016787 5.278595 10.393128 24 6 0 2.266423 5.349693 9.015734 25 6 0 1.326846 5.924536 8.174057 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182087 9.293445 1.967006 28 6 0 1.293242 9.720935 0.652485 29 6 0 0.324969 10.502237 0.040649 30 6 0 -0.793885 10.863896 0.784489 31 6 0 -0.902679 10.436143 2.097902 32 1 0 3.987969 11.865134 6.126153 33 1 0 0.841886 12.607222 3.504380 34 1 0 0.914042 7.995905 5.326339 35 1 0 -2.211646 8.972415 4.139677 36 1 0 -2.732900 7.070635 8.958192 37 1 0 -1.018912 6.784547 10.485368 38 1 0 0.632224 5.747668 11.981604 39 1 0 3.191818 4.952209 8.612748 40 1 0 1.515713 5.973336 7.107558 41 1 0 1.958474 8.684677 2.413068 42 1 0 0.446202 10.817711 -0.989489 43 1 0 -1.583708 11.472970 0.358732 44 1 0 -0.939515 11.090526 4.826716 45 1 0 -0.259672 10.114534 6.140911 46 1 0 -0.479552 6.497710 3.633356 47 1 0 -2.255038 6.509369 3.635959 48 1 0 -1.366248 7.421431 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441765 3.897761 5.612011 2.845483 0.000000 6 N 5.920268 5.198738 6.221810 3.090983 1.350321 7 N 7.628558 5.352466 5.672030 4.495780 2.192064 8 N 2.556261 5.270060 7.413332 2.768831 4.376023 9 N 9.350309 12.703095 13.162336 9.025007 10.171309 10 C 7.203506 5.864373 6.203870 4.066306 2.082285 11 C 6.599083 4.043502 5.260655 3.805910 1.346386 12 C 4.088020 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716403 3.810747 5.599402 2.959283 5.057251 16 C 1.738193 4.230794 7.163818 2.935758 4.262555 17 C 1.715143 6.339954 9.530210 4.984416 5.918961 18 C 2.543650 6.355800 8.782929 4.081286 5.337498 19 C 8.190297 11.585780 12.261005 7.989885 9.170513 20 C 3.983503 7.641127 9.482815 4.759613 6.048885 21 C 4.700519 8.731545 10.839020 6.081966 7.041948 22 C 6.074956 9.958221 11.636895 6.969669 7.953078 23 C 6.765799 10.227047 11.220423 6.775629 8.001836 24 C 6.297189 9.318516 9.916057 5.618724 7.141989 25 C 4.981781 7.998139 8.977044 4.480367 6.117892 26 C 5.265521 2.375785 3.626384 2.357952 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667838 28 C 7.594247 4.079387 1.343648 4.033501 4.688282 29 C 7.840135 3.617692 2.351920 4.946946 5.164066 30 C 6.926088 2.344010 3.609401 4.797782 4.726218 31 C 5.605756 1.355196 4.068102 3.686298 3.693444 32 H 7.985883 6.939518 6.856055 4.792245 3.124365 33 H 6.789750 3.441047 5.053244 4.292457 2.136650 34 H 4.112711 4.783496 5.739078 0.977009 3.225528 35 H 2.843150 2.290316 6.229223 3.356639 4.118173 36 H 2.449579 7.250174 10.609898 6.048348 6.842607 37 H 4.424841 8.740815 11.367626 6.583227 7.290747 38 H 6.772131 10.820233 12.685216 7.990770 8.800897 39 H 7.122529 9.759219 9.755848 5.806804 7.471033 40 H 4.925249 7.378633 7.967731 3.632120 5.621606 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133624 43 H 7.366599 2.555099 4.509434 5.767361 5.456928 44 H 4.157030 2.315205 6.148260 3.360971 2.073204 45 H 3.491418 3.841728 6.773303 2.726984 2.042216 46 H 4.211113 4.652775 5.474002 2.623820 5.181773 47 H 3.465806 4.391634 6.574592 3.942370 5.961596 48 H 4.611163 3.471375 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429274 0.000000 9 N 9.178090 11.261155 7.633483 0.000000 10 C 1.321678 1.358174 5.728696 9.946120 0.000000 11 C 2.204004 1.321411 5.667076 11.340670 2.086282 12 C 2.432036 3.602659 3.376795 10.053732 3.471245 13 C 3.301940 4.417502 2.973569 10.018737 4.295437 14 C 4.608445 5.901381 2.478528 10.053491 5.729354 15 C 5.741658 6.939648 3.172837 10.364795 6.787843 16 C 4.703141 6.428530 1.304543 8.894709 5.976555 17 C 6.014579 8.032198 2.306601 7.760989 7.330968 18 C 5.229328 7.360725 1.378566 6.863256 6.534605 19 C 8.242613 10.384631 6.487647 1.162970 9.095877 20 C 5.618646 7.859333 2.462813 5.393771 6.839200 21 C 6.527119 8.782882 3.732502 4.832395 7.702810 22 C 7.254012 9.505558 4.877742 3.510052 8.320529 23 C 7.185692 9.394224 5.090325 2.592351 8.158662 24 C 6.367268 8.532835 4.251915 3.511815 7.342867 25 C 5.532794 7.727655 2.870872 4.834555 6.643168 26 C 4.040228 4.387077 4.430798 11.355585 4.673327 27 C 4.418607 4.497352 5.187959 11.523990 4.802085 28 C 5.508327 5.082054 6.537528 12.838381 5.656924 29 C 6.200748 5.544853 7.212197 13.928792 6.332929 30 C 5.938000 5.451334 6.692971 13.799929 6.235318 31 C 4.926527 4.892788 5.367634 12.579616 5.455468 32 H 2.100652 2.150704 6.345833 9.643942 1.081798 33 H 3.232811 2.148434 6.164833 12.287104 3.146260 34 H 3.236934 5.018449 1.923268 8.170296 4.374823 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883008 8.920785 3.350368 7.716595 8.183113 37 H 6.890696 9.102505 4.073078 5.635881 8.091114 38 H 8.082424 10.314765 5.836246 3.491381 9.116754 39 H 6.632124 8.682452 4.892001 3.495051 7.487221 40 H 5.126883 7.214423 2.524152 5.648955 6.214554 41 H 4.205638 4.556729 4.930910 10.716224 4.600329 42 H 7.149779 6.273209 8.285406 14.930587 7.160742 43 H 6.734089 6.123883 7.453804 14.712531 7.004729 44 H 3.259346 3.960024 4.091318 10.986356 4.117526 45 H 2.515487 4.185657 2.765595 9.230706 3.745524 46 H 5.641786 6.968402 2.991345 9.638840 6.671275 47 H 6.638334 7.928667 3.469657 10.542120 7.746927 48 H 6.090853 6.953590 4.180228 11.327958 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386284 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969472 2.523073 1.504214 2.481358 17 C 7.211722 4.789067 4.819099 3.915589 4.673557 18 C 6.672459 4.387706 4.272788 3.671321 4.347498 19 C 10.377977 8.975829 8.934456 8.921990 9.263418 20 C 7.387289 5.369414 5.286383 4.934339 5.478748 21 C 8.374887 6.411895 6.531470 6.147079 6.769749 22 C 9.255028 7.492892 7.598795 7.345469 7.885331 23 C 9.259110 7.685870 7.634347 7.544825 7.934188 24 C 8.374601 6.841811 6.603046 6.599905 6.872070 25 C 7.397452 5.642490 5.347178 5.237728 5.561891 26 C 3.316196 2.517892 1.524981 2.537841 2.998738 27 C 3.735559 3.585940 2.534092 3.623080 3.665550 28 C 4.403933 4.727779 3.809470 4.770807 4.657943 29 C 4.715026 5.087900 4.353908 5.125970 5.096592 30 C 4.383792 4.399082 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221278 6.632456 7.638493 33 H 1.081084 2.861280 3.589950 4.875657 5.919125 34 H 4.381083 2.658090 1.923804 2.480358 3.077308 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878397 4.951789 5.672671 37 H 8.615767 6.563360 6.822468 6.313261 7.047947 38 H 10.091268 8.353767 8.560452 8.276654 8.864351 39 H 8.625389 7.299644 6.944820 7.075910 7.213841 40 H 6.849640 5.155474 4.630776 4.613399 4.789704 41 H 4.018564 3.824975 2.724823 3.863038 3.818562 42 H 5.547996 6.136044 5.437770 6.176810 6.060451 43 H 5.032424 5.080069 4.700885 5.099366 5.350146 44 H 2.725445 1.091295 2.189207 2.816850 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076300 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880669 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764459 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767792 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909044 11.868540 8.753721 29 C 6.579228 8.992131 8.556429 12.919285 9.552185 30 C 5.874460 8.221718 7.968681 12.739382 9.100331 31 C 4.532893 6.859825 6.616177 11.498362 7.771877 32 H 6.759464 7.926033 7.041830 8.887170 7.135283 33 H 5.733876 7.630299 7.224156 11.294907 8.086359 34 H 2.436318 4.187175 3.172122 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742440 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936942 10.622502 43 H 6.519900 8.782623 8.670869 13.633833 9.877282 44 H 3.386222 5.145628 5.014327 9.892372 6.135868 45 H 2.552526 3.923286 3.538364 8.138936 4.486232 46 H 2.767249 4.799250 4.189988 8.574627 5.085814 47 H 2.690992 4.482875 4.394824 9.432148 5.580342 48 H 3.436270 5.707382 5.404080 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082599 9.038867 7.930657 6.719314 27 C 8.705469 9.614345 9.370981 8.149450 7.063851 28 C 10.088789 10.997928 10.730238 9.486768 8.425427 29 C 10.851021 11.859845 11.718468 10.529487 9.386769 30 C 10.333763 11.442486 11.463917 10.369441 9.137860 31 C 8.979630 10.112095 10.194820 9.152682 7.889553 32 H 7.905814 8.355928 8.091671 7.332419 6.823943 33 H 9.102254 10.066489 10.126402 9.223668 8.166968 34 H 5.112892 6.007117 5.854243 4.737405 3.545486 35 H 6.804307 8.074511 8.404142 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403522 6.419215 42 H 11.928310 12.926135 12.755881 11.546294 10.425414 43 H 11.064425 12.225356 12.329759 11.281034 10.016774 44 H 7.100240 8.259299 8.573401 7.796350 6.559614 45 H 5.426211 6.528711 6.830075 6.111422 4.920042 46 H 6.442876 7.429721 7.308383 6.150473 4.920322 47 H 6.778482 7.934060 8.088425 7.122530 5.810874 48 H 7.832887 8.935623 8.935810 7.822514 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645134 5.637824 6.466852 7.232455 7.238921 33 H 3.156613 3.668838 4.082606 4.086024 3.621152 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603055 10.032399 9.217268 37 H 8.342479 9.148850 10.519221 11.167783 10.526100 38 H 10.060720 10.638001 12.023839 12.856389 12.392939 39 H 8.154357 8.188483 9.471596 10.606721 10.588461 40 H 5.900464 6.128598 7.467393 8.477619 8.320638 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985121 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.324001 3.654300 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192207 3.928296 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495172 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005963 4.958728 0.000000 35 H 2.832797 7.123843 4.789518 3.483054 0.000000 36 H 7.857476 8.727986 8.554353 5.229403 5.206396 37 H 9.148620 8.359664 9.279025 5.640857 6.817417 38 H 11.046506 9.108826 10.906913 7.030401 8.943288 39 H 9.448898 7.389557 9.498254 5.025220 8.085039 40 H 7.131755 6.464402 7.579273 2.761437 5.629921 41 H 3.369445 5.293501 4.221858 3.170551 4.522596 42 H 3.390731 8.017079 4.853222 6.933336 6.064455 43 H 2.136241 8.028731 4.130997 6.557886 4.576312 44 H 2.806421 5.154478 2.687439 3.641700 2.564514 45 H 4.106435 4.594265 3.791862 2.555332 3.019863 46 H 4.248284 7.414986 6.252117 2.655727 3.062789 47 H 4.428776 8.594208 6.840472 3.887189 2.514401 48 H 3.065554 7.890625 5.742575 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811205 10.096624 7.340878 5.439268 42 H 11.095207 12.250931 13.928000 11.582119 9.495998 43 H 9.728922 11.173588 13.144603 11.552262 9.241160 44 H 6.036958 7.111125 9.066913 8.311492 6.116864 45 H 4.829001 5.526262 7.347019 6.683739 4.608245 46 H 5.810309 6.879189 8.455285 6.376666 4.040561 47 H 5.373038 6.965495 8.863760 7.540651 5.153435 48 H 6.703479 8.112981 9.925166 8.087682 5.702440 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985221 4.530356 0.000000 45 H 4.567436 7.199674 6.085393 1.772528 0.000000 46 H 3.495125 6.394539 6.057685 4.767561 4.406540 47 H 4.897051 6.874102 5.985670 4.912790 4.822187 48 H 3.556632 5.132393 4.544117 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585820916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000016 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3147 762. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000097 -0.000000113 -0.000000125 2 9 0.000000160 0.000000586 0.000000318 3 9 0.000000221 0.000000894 0.000000234 4 8 0.000000035 0.000000151 -0.000000053 5 7 0.000000038 0.000000023 0.000000467 6 7 0.000000146 -0.000000231 0.000000537 7 7 0.000000159 0.000000031 0.000000834 8 7 0.000000014 -0.000000204 -0.000000216 9 7 -0.000000380 -0.000001310 -0.000000608 10 6 0.000000127 -0.000000089 0.000000606 11 6 0.000000250 0.000000212 0.000000731 12 6 0.000000135 0.000000060 0.000000289 13 6 0.000000116 0.000000295 0.000000144 14 6 0.000000051 0.000000217 -0.000000123 15 6 0.000000006 0.000000439 -0.000000300 16 6 -0.000000080 0.000000029 -0.000000203 17 6 -0.000000145 -0.000000340 -0.000000381 18 6 -0.000000256 -0.000000346 -0.000000195 19 6 -0.000000532 -0.000001040 -0.000000739 20 6 -0.000000218 -0.000000546 -0.000000369 21 6 -0.000000253 -0.000000783 -0.000000397 22 6 -0.000000185 -0.000001040 -0.000000505 23 6 -0.000000280 -0.000000964 -0.000000427 24 6 -0.000000273 -0.000000722 -0.000000389 25 6 -0.000000177 -0.000000553 -0.000000420 26 6 0.000000182 0.000000477 0.000000208 27 6 0.000000206 0.000000565 0.000000120 28 6 0.000000176 0.000000838 0.000000229 29 6 0.000000305 0.000000942 0.000000372 30 6 0.000000296 0.000000865 0.000000348 31 6 0.000000154 0.000000680 0.000000238 32 1 0.000000105 -0.000000286 0.000000712 33 1 0.000000230 0.000000329 0.000000754 34 1 -0.000000034 -0.000000021 -0.000000039 35 1 0.000000063 0.000000355 -0.000000014 36 1 -0.000000147 -0.000000486 -0.000000403 37 1 -0.000000248 -0.000000815 -0.000000365 38 1 -0.000000354 -0.000001146 -0.000000505 39 1 -0.000000283 -0.000000672 -0.000000530 40 1 -0.000000173 -0.000000337 -0.000000433 41 1 0.000000115 0.000000468 0.000000099 42 1 0.000000328 0.000001130 0.000000427 43 1 0.000000306 0.000000980 0.000000458 44 1 0.000000126 0.000000159 0.000000401 45 1 0.000000027 -0.000000075 0.000000302 46 1 -0.000000001 0.000000356 -0.000000380 47 1 -0.000000024 0.000000424 -0.000000447 48 1 0.000000064 0.000000618 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001310 RMS 0.000000444 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 0.000000031 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= 4.32D-11 DEPred=-4.45D-12 R=-9.70D+00 Trust test=-9.70D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.39497145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368390D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 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0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.078576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977245 6.694369 2 9 0 -2.005372 10.811608 2.790469 3 9 0 2.380433 9.362870 -0.051218 4 8 0 1.084755 8.431523 4.468646 5 7 0 1.112908 11.206997 5.095353 6 7 0 2.111539 10.935090 5.962630 7 7 0 2.702778 12.624643 4.577916 8 7 0 -0.487057 7.380673 6.491405 9 7 0 3.763372 4.203128 11.978401 10 6 0 3.037985 11.809903 5.611585 11 6 0 1.483542 12.211769 4.279375 12 6 0 -0.111173 10.438706 5.109428 13 6 0 -0.054417 9.196617 4.176825 14 6 0 -1.350908 8.340585 4.375884 15 6 0 -1.363107 7.114364 3.453557 16 6 0 -1.472199 7.893350 5.806942 17 6 0 -2.182726 7.278562 8.051754 18 6 0 -0.862548 7.032622 7.771371 19 6 0 2.980396 4.686042 11.266893 20 6 0 0.125102 6.437944 8.682745 21 6 0 -0.109183 6.369128 10.064295 22 6 0 0.820813 5.793662 10.914439 23 6 0 2.016784 5.278597 10.393132 24 6 0 2.266414 5.349678 9.015736 25 6 0 1.326837 5.924518 8.174057 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182090 9.293446 1.967007 28 6 0 1.293246 9.720940 0.652488 29 6 0 0.324974 10.502245 0.040654 30 6 0 -0.793881 10.863901 0.784494 31 6 0 -0.902675 10.436145 2.097906 32 1 0 3.987982 11.865130 6.126115 33 1 0 0.841849 12.607249 3.504411 34 1 0 0.914044 7.995896 5.326337 35 1 0 -2.211644 8.972412 4.139675 36 1 0 -2.732901 7.070629 8.958189 37 1 0 -1.018902 6.784576 10.485369 38 1 0 0.632233 5.747700 11.981609 39 1 0 3.191803 4.952181 8.612750 40 1 0 1.515700 5.973305 7.107556 41 1 0 1.958477 8.684677 2.413068 42 1 0 0.446208 10.817721 -0.989483 43 1 0 -1.583703 11.472978 0.358738 44 1 0 -0.939515 11.090515 4.826726 45 1 0 -0.259662 10.114523 6.140915 46 1 0 -0.479550 6.497707 3.633352 47 1 0 -2.255036 6.509366 3.635953 48 1 0 -1.366245 7.421431 2.404881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441768 3.897754 5.612007 2.845489 0.000000 6 N 5.920283 5.198731 6.221780 3.090974 1.350321 7 N 7.628560 5.352451 5.672033 4.495797 2.192064 8 N 2.556261 5.270059 7.413334 2.768832 4.376026 9 N 9.350309 12.703090 13.162339 9.025006 10.171307 10 C 7.203518 5.864361 6.203844 4.066309 2.082285 11 C 6.599079 4.043490 5.260672 3.805931 1.346386 12 C 4.088019 3.017385 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879388 2.439124 3.847641 15 C 3.716404 3.810749 5.599404 2.959281 5.057252 16 C 1.738193 4.230794 7.163820 2.935759 4.262558 17 C 1.715142 6.339952 9.530211 4.984417 5.918963 18 C 2.543650 6.355798 8.782931 4.081287 5.337500 19 C 8.190296 11.585776 12.261008 7.989884 9.170511 20 C 3.983503 7.641124 9.482817 4.759614 6.048886 21 C 4.700519 8.731536 10.839017 6.081961 7.041937 22 C 6.074956 9.958213 11.636894 6.969665 7.953067 23 C 6.765799 10.227044 11.220426 6.775629 8.001836 24 C 6.297188 9.318518 9.916066 5.618729 7.142000 25 C 4.981781 7.998142 8.977052 4.480374 6.117906 26 C 5.265521 2.375786 3.626384 2.357951 3.023885 27 C 6.424482 3.625302 2.348207 2.647751 3.667835 28 C 7.594248 4.079387 1.343648 4.033500 4.688276 29 C 7.840136 3.617692 2.351920 4.946945 5.164058 30 C 6.926088 2.344009 3.609401 4.797782 4.726210 31 C 5.605756 1.355196 4.068102 3.686298 3.693437 32 H 7.985900 6.939505 6.856017 4.792242 3.124365 33 H 6.789737 3.441033 5.053290 4.292486 2.136650 34 H 4.112714 4.783497 5.739077 0.977009 3.225534 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449580 7.250172 10.609900 6.048349 6.842609 37 H 4.424842 8.740801 11.367618 6.583218 7.290727 38 H 6.772132 10.820221 12.685211 7.990763 8.800881 39 H 7.122528 9.759225 9.755862 5.806813 7.471052 40 H 4.925247 7.378642 7.967745 3.632134 5.621631 41 H 6.562393 4.514240 2.590502 2.247860 3.777795 42 H 8.873688 4.505365 2.595797 5.991065 6.133617 43 H 7.366598 2.555098 4.509434 5.767361 5.456920 44 H 4.157021 2.315207 6.148264 3.360971 2.073202 45 H 3.491423 3.841734 6.773301 2.726982 2.042217 46 H 4.211114 4.652777 5.474004 2.623816 5.181775 47 H 3.465807 4.391636 6.574594 3.942368 5.961597 48 H 4.611163 3.471378 4.882541 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429285 0.000000 9 N 9.178092 11.261170 7.633482 0.000000 10 C 1.321678 1.358174 5.728707 9.946133 0.000000 11 C 2.204004 1.321411 5.667082 11.340677 2.086281 12 C 2.432036 3.602659 3.376790 10.053721 3.471245 13 C 3.301932 4.417506 2.973569 10.018734 4.295434 14 C 4.608444 5.901384 2.478528 10.053491 5.729354 15 C 5.741652 6.939653 3.172839 10.364798 6.787841 16 C 4.703149 6.428536 1.304543 8.894708 5.976564 17 C 6.014595 8.032203 2.306602 7.760988 7.330982 18 C 5.229340 7.360734 1.378566 6.863255 6.534619 19 C 8.242617 10.384646 6.487646 1.162970 9.095891 20 C 5.618656 7.859344 2.462813 5.393770 6.839215 21 C 6.527119 8.782878 3.732500 4.832395 7.702813 22 C 7.254011 9.505557 4.877741 3.510052 8.320533 23 C 7.185697 9.394238 5.090325 2.592351 8.158676 24 C 6.367282 8.532864 4.251916 3.511815 7.342893 25 C 5.532811 7.727685 2.870873 4.834555 6.643195 26 C 4.040211 4.387076 4.430798 11.355583 4.673313 27 C 4.418583 4.497356 5.187961 11.523991 4.802067 28 C 5.508300 5.082052 6.537529 12.838383 5.656900 29 C 6.200723 5.544842 7.212198 13.928792 6.332904 30 C 5.937981 5.451320 6.692971 13.799928 6.235296 31 C 4.926512 4.892777 5.367633 12.579614 5.455452 32 H 2.100652 2.150704 6.345846 9.643960 1.081798 33 H 3.232811 2.148434 6.164838 12.287109 3.146260 34 H 3.236931 5.018466 1.923270 8.170295 4.374830 35 H 5.085782 6.138598 3.322419 10.949543 6.146257 36 H 6.883026 8.920789 3.350368 7.716593 8.183129 37 H 6.890689 9.102488 4.073075 5.635881 8.091107 38 H 8.082418 10.314755 5.836244 3.491381 9.116751 39 H 6.632142 8.682494 4.892002 3.495050 7.487256 40 H 5.126909 7.214466 2.524155 5.648954 6.214592 41 H 4.205612 4.556741 4.930912 10.716226 4.600314 42 H 7.149754 6.273198 8.285407 14.930587 7.160714 43 H 6.734073 6.123864 7.453804 14.712528 7.004706 44 H 3.259350 3.960019 4.091308 10.986341 4.117526 45 H 2.515494 4.185657 2.765590 9.230689 3.745528 46 H 5.641777 6.968412 2.991347 9.638844 6.671273 47 H 6.638331 7.928671 3.469659 10.542125 7.746927 48 H 6.090842 6.953592 4.180229 11.327962 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798905 2.545022 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969471 2.523073 1.504214 2.481359 17 C 7.211719 4.789063 4.819099 3.915589 4.673559 18 C 6.672461 4.387700 4.272787 3.671321 4.347500 19 C 10.377984 8.975818 8.934453 8.921989 9.263422 20 C 7.387292 5.369406 5.286381 4.934339 5.478751 21 C 8.374875 6.411878 6.531462 6.147077 6.769753 22 C 9.255019 7.492875 7.598788 7.345468 7.885336 23 C 9.259116 7.685860 7.634345 7.544825 7.934191 24 C 8.374622 6.841810 6.603049 6.599907 6.872072 25 C 7.397474 5.642492 5.347182 5.237730 5.561892 26 C 3.316204 2.517892 1.524981 2.537842 2.998739 27 C 3.735575 3.585939 2.534092 3.623080 3.665551 28 C 4.403947 4.727779 3.809470 4.770808 4.657944 29 C 4.715030 5.087901 4.353908 5.125970 5.096594 30 C 4.383788 4.399084 3.851565 4.424419 4.637559 31 C 3.688588 3.113800 2.564738 3.127534 3.617184 32 H 3.130946 4.457736 5.221272 6.632456 7.638488 33 H 1.081084 2.861278 3.589965 4.875661 5.919140 34 H 4.381100 2.658089 1.923804 2.480358 3.077307 35 H 4.916030 2.739054 2.169165 1.093557 2.154789 36 H 8.130253 5.747205 5.878397 4.951789 5.672673 37 H 8.615742 6.563336 6.822456 6.313256 7.047951 38 H 10.091250 8.353745 8.560442 8.276651 8.864357 39 H 8.625422 7.299649 6.944826 7.075913 7.213842 40 H 6.849676 5.155486 4.630787 4.613403 4.789703 41 H 4.018587 3.824974 2.724823 3.863039 3.818562 42 H 5.547999 6.136045 5.437770 6.176811 6.060453 43 H 5.032415 5.080070 4.700885 5.099366 5.350148 44 H 2.725437 1.091295 2.189206 2.816846 4.227861 45 H 3.301899 1.091380 2.177689 2.730020 4.176175 46 H 6.076313 4.224450 2.785716 2.169520 1.092367 47 H 6.848968 4.712429 3.515193 2.172167 1.093082 48 H 5.880676 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741026 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453139 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299707 6.767792 27 C 4.873462 7.239192 6.556105 10.533279 7.373755 28 C 6.128310 8.532101 7.909045 11.868541 8.753723 29 C 6.579229 8.992131 8.556429 12.919285 9.552185 30 C 5.874460 8.221717 7.968680 12.739380 9.100330 31 C 4.532893 6.859823 6.616176 11.498359 7.771876 32 H 6.759474 7.926054 7.041849 8.887189 7.135304 33 H 5.733875 7.630288 7.224153 11.294912 8.086359 34 H 2.436320 4.187178 3.172124 7.107402 3.783533 35 H 2.119182 4.263136 4.332674 9.804462 5.702929 36 H 3.492362 1.080534 2.215447 6.607430 2.940126 37 H 4.829341 2.742443 2.729791 4.583558 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408379 40 H 3.782289 4.034050 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768501 6.907816 42 H 7.643536 10.058873 9.632880 13.936942 10.622503 43 H 6.519900 8.782622 8.670868 13.633831 9.877281 44 H 3.386214 5.145616 5.014315 9.892357 6.135855 45 H 2.552527 3.923283 3.538357 8.138921 4.486221 46 H 2.767249 4.799253 4.189991 8.574632 5.085818 47 H 2.690992 4.482878 4.394827 9.432152 5.580346 48 H 3.436270 5.707384 5.404081 10.242602 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082593 9.038865 7.930662 6.719319 27 C 8.705464 9.614341 9.370982 8.149457 7.063859 28 C 10.088784 10.997925 10.730240 9.486775 8.425434 29 C 10.851016 11.859841 11.718469 10.529494 9.386776 30 C 10.333756 11.442480 11.463916 10.369446 9.137866 31 C 8.979623 10.112088 10.194818 9.152685 7.889557 32 H 7.905825 8.355940 8.091691 7.332450 6.823974 33 H 9.102236 10.066475 10.126405 9.223688 8.166988 34 H 5.112888 6.007114 5.854243 4.737409 3.545492 35 H 6.804304 8.074508 8.404141 7.546733 6.171446 36 H 2.932486 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676761 7.403530 6.419223 42 H 11.928305 12.926131 12.755882 11.546300 10.425421 43 H 11.064417 12.225348 12.329757 11.281037 10.016778 44 H 7.100217 8.259277 8.573387 7.796345 6.559611 45 H 5.426190 6.528690 6.830060 6.111416 4.920039 46 H 6.442883 7.429728 7.308388 6.150475 4.920323 47 H 6.778490 7.934068 8.088429 7.122531 5.810873 48 H 7.832890 8.935627 8.935813 7.822517 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645116 5.637798 6.466818 7.232422 7.238894 33 H 3.156637 3.668878 4.082647 4.086052 3.621164 34 H 3.196447 3.611175 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000503 5.057351 4.104269 36 H 7.302353 8.315330 9.603056 10.032399 9.217267 37 H 8.342468 9.148841 10.519212 11.167773 10.526087 38 H 10.060711 10.637994 12.023833 12.856380 12.392930 39 H 8.154365 8.188494 9.471608 10.606731 10.588470 40 H 5.900475 6.128611 7.467406 8.477631 8.320649 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988566 4.928004 4.985127 4.051198 45 H 3.462574 4.491584 5.717453 6.140466 5.434907 46 H 3.324002 3.654301 4.734722 5.439767 5.222878 47 H 4.008388 4.727613 5.639644 5.960345 5.406272 48 H 2.666761 3.192208 3.928298 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495152 0.000000 33 H 3.120147 4.161997 0.000000 34 H 4.435995 5.005967 4.958750 0.000000 35 H 2.832797 7.123842 4.789512 3.483055 0.000000 36 H 7.857475 8.728010 8.554338 5.229406 5.206397 37 H 9.148607 8.359666 9.278992 5.640850 6.817411 38 H 11.046495 9.108832 10.906890 7.030395 8.943284 39 H 9.448905 7.389595 9.498288 5.025227 8.085042 40 H 7.131765 6.464441 7.579310 2.761450 5.629924 41 H 3.369445 5.293476 4.221903 3.170550 4.522595 42 H 3.390731 8.017042 4.853249 6.933336 6.064455 43 H 2.136240 8.028704 4.130997 6.557886 4.576311 44 H 2.806425 5.154480 2.687426 3.641697 2.564511 45 H 4.106438 4.594271 3.791856 2.555328 3.019870 46 H 4.248285 7.414981 6.252138 2.655725 3.062789 47 H 4.428777 8.594207 6.840482 3.887189 2.514402 48 H 3.065556 7.890614 5.742592 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959275 4.305050 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811198 10.096619 7.340890 5.439283 42 H 11.095207 12.250920 13.927992 11.582130 9.496011 43 H 9.728920 11.173574 13.144592 11.552271 9.241171 44 H 6.036945 7.111094 9.066886 8.311493 6.116870 45 H 4.828999 5.526235 7.346994 6.683738 4.608252 46 H 5.810312 6.879196 8.455292 6.376668 4.040559 47 H 5.373041 6.965505 8.863770 7.540649 5.153429 48 H 6.703481 8.112984 9.925170 8.087684 5.702440 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473495 5.985227 4.530361 0.000000 45 H 4.567433 7.199675 6.085397 1.772527 0.000000 46 H 3.495126 6.394541 6.057687 4.767557 4.406539 47 H 4.897051 6.874104 5.985672 4.912786 4.822189 48 H 3.556632 5.132396 4.544120 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584966018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000018 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 982. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2254 201. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000018 -0.000000043 -0.000000318 2 9 0.000000236 0.000000544 0.000000325 3 9 0.000000249 0.000000882 0.000000207 4 8 0.000000047 0.000000131 0.000000074 5 7 0.000000225 0.000000055 0.000000533 6 7 0.000000001 -0.000000076 0.000000442 7 7 0.000000256 0.000000087 0.000000796 8 7 -0.000000172 -0.000000087 -0.000000246 9 7 -0.000000433 -0.000001288 -0.000000655 10 6 0.000000155 -0.000000195 0.000000751 11 6 0.000000120 0.000000089 0.000000648 12 6 0.000000038 0.000000099 0.000000349 13 6 0.000000020 0.000000197 0.000000054 14 6 0.000000014 0.000000306 -0.000000065 15 6 0.000000026 0.000000409 -0.000000320 16 6 -0.000000029 -0.000000003 -0.000000144 17 6 -0.000000149 -0.000000365 -0.000000235 18 6 -0.000000034 -0.000000374 -0.000000425 19 6 -0.000000287 -0.000001179 -0.000000495 20 6 -0.000000181 -0.000000575 -0.000000402 21 6 -0.000000264 -0.000000810 -0.000000357 22 6 -0.000000394 -0.000000943 -0.000000438 23 6 -0.000000295 -0.000000947 -0.000000572 24 6 -0.000000254 -0.000000700 -0.000000537 25 6 -0.000000213 -0.000000494 -0.000000430 26 6 0.000000101 0.000000510 0.000000169 27 6 0.000000107 0.000000602 0.000000217 28 6 0.000000270 0.000000778 0.000000271 29 6 0.000000253 0.000000973 0.000000321 30 6 0.000000234 0.000000881 0.000000399 31 6 0.000000239 0.000000610 0.000000365 32 1 0.000000127 -0.000000251 0.000000735 33 1 0.000000251 0.000000322 0.000000725 34 1 -0.000000003 0.000000020 -0.000000095 35 1 0.000000066 0.000000325 -0.000000014 36 1 -0.000000231 -0.000000494 -0.000000333 37 1 -0.000000264 -0.000000845 -0.000000349 38 1 -0.000000356 -0.000001175 -0.000000465 39 1 -0.000000256 -0.000000672 -0.000000534 40 1 -0.000000162 -0.000000343 -0.000000385 41 1 0.000000118 0.000000475 0.000000072 42 1 0.000000327 0.000001140 0.000000391 43 1 0.000000308 0.000000982 0.000000444 44 1 0.000000131 0.000000174 0.000000413 45 1 0.000000060 -0.000000126 0.000000211 46 1 -0.000000038 0.000000357 -0.000000395 47 1 -0.000000012 0.000000437 -0.000000450 48 1 0.000000065 0.000000604 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000031 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= 4.55D-13 DEPred=-6.08D-12 R=-7.48D-02 Trust test=-7.48D-02 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.54654063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 -0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 -0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56873 -0.00000 0.00000 -0.00002 -0.00002 -1.56875 D15 2.56799 -0.00000 0.00000 -0.00002 -0.00002 2.56797 D16 0.52851 -0.00000 0.00000 -0.00002 -0.00002 0.52849 D17 1.53703 -0.00000 0.00000 -0.00002 -0.00002 1.53700 D18 -0.60944 -0.00000 0.00000 -0.00002 -0.00002 -0.60946 D19 -2.64892 -0.00000 0.00000 -0.00002 -0.00002 -2.64894 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91561 -0.00000 0.00000 -0.00001 -0.00001 0.91560 D31 3.03151 0.00000 0.00000 -0.00001 -0.00001 3.03150 D32 -1.13778 -0.00000 0.00000 -0.00001 -0.00001 -1.13779 D33 3.04617 -0.00000 0.00000 -0.00001 -0.00001 3.04616 D34 -1.12111 0.00000 0.00000 -0.00001 -0.00001 -1.12112 D35 0.99278 -0.00000 0.00000 -0.00001 -0.00001 0.99277 D36 -1.14974 -0.00000 0.00000 -0.00001 -0.00001 -1.14974 D37 0.96617 0.00000 0.00000 -0.00001 -0.00001 0.96616 D38 3.08006 -0.00000 0.00000 -0.00001 -0.00001 3.08005 D39 -1.05278 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D40 1.07699 -0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D42 3.11901 -0.00000 0.00000 -0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00000 -0.00000 -1.03440 D44 1.02945 -0.00000 0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D47 -1.07753 0.00000 0.00000 -0.00000 -0.00000 -1.07753 D48 -0.01373 0.00000 0.00000 0.00000 0.00000 -0.01373 D49 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D50 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 0.00000 0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 0.00000 0.00000 -2.11172 D53 1.04455 0.00000 0.00000 0.00000 0.00000 1.04455 D54 1.00634 -0.00000 0.00000 0.00000 0.00000 1.00634 D55 3.10183 -0.00000 0.00000 0.00000 0.00000 3.10183 D56 -1.09024 -0.00000 0.00000 0.00000 0.00000 -1.09024 D57 -1.13356 0.00000 0.00000 0.00000 0.00000 -1.13356 D58 0.96193 0.00000 0.00000 0.00000 0.00000 0.96193 D59 3.05305 0.00000 0.00000 0.00000 0.00000 3.05305 D60 3.08506 0.00000 0.00000 0.00000 0.00000 3.08506 D61 -1.10264 0.00000 0.00000 0.00000 0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 0.00000 0.00000 0.98848 D63 2.36089 0.00000 0.00000 -0.00000 -0.00000 2.36089 D64 -0.80861 0.00000 0.00000 -0.00000 -0.00000 -0.80861 D65 -1.77172 0.00000 0.00000 -0.00000 -0.00000 -1.77172 D66 1.34197 -0.00000 0.00000 -0.00000 -0.00000 1.34196 D67 0.30059 0.00000 0.00000 -0.00000 -0.00000 0.30059 D68 -2.86890 -0.00000 0.00000 -0.00000 -0.00000 -2.86891 D69 -0.01284 0.00000 0.00000 0.00000 0.00000 -0.01284 D70 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D71 3.10298 0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02295 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86890 0.00000 0.00000 0.00001 0.00001 2.86892 D74 -0.27441 0.00000 0.00000 0.00001 0.00001 -0.27439 D75 -0.28916 0.00000 0.00000 0.00001 0.00001 -0.28915 D76 2.85071 0.00000 0.00000 0.00001 0.00001 2.85072 D77 3.12913 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 0.00000 0.00000 0.00000 0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11152 0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D83 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11619 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000016 0.000004 NO Predicted change in Energy=-7.137772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977253 6.694373 2 9 0 -2.005376 10.811606 2.790464 3 9 0 2.380428 9.362862 -0.051221 4 8 0 1.084753 8.431533 4.468649 5 7 0 1.112908 11.207000 5.095354 6 7 0 2.111519 10.935105 5.962657 7 7 0 2.702798 12.624623 4.577918 8 7 0 -0.487056 7.380679 6.491407 9 7 0 3.763375 4.203121 11.978393 10 6 0 3.037978 11.809903 5.611612 11 6 0 1.483565 12.211750 4.279362 12 6 0 -0.111178 10.438715 5.109422 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350909 8.340590 4.375886 15 6 0 -1.363109 7.114366 3.453562 16 6 0 -1.472199 7.893356 5.806945 17 6 0 -2.182724 7.278569 8.051758 18 6 0 -0.862546 7.032627 7.771372 19 6 0 2.980399 4.686037 11.266887 20 6 0 0.125104 6.437946 8.682745 21 6 0 -0.109187 6.369113 10.064293 22 6 0 0.820810 5.793645 10.914435 23 6 0 2.016787 5.278595 10.393127 24 6 0 2.266423 5.349692 9.015733 25 6 0 1.326846 5.924535 8.174057 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182087 9.293445 1.967005 28 6 0 1.293242 9.720935 0.652485 29 6 0 0.324968 10.502237 0.040649 30 6 0 -0.793886 10.863895 0.784488 31 6 0 -0.902680 10.436143 2.097902 32 1 0 3.987966 11.865135 6.126160 33 1 0 0.841891 12.607218 3.504376 34 1 0 0.914042 7.995906 5.326340 35 1 0 -2.211646 8.972415 4.139677 36 1 0 -2.732899 7.070636 8.958193 37 1 0 -1.018911 6.784549 10.485368 38 1 0 0.632225 5.747669 11.981603 39 1 0 3.191817 4.952207 8.612747 40 1 0 1.515713 5.973335 7.107557 41 1 0 1.958474 8.684677 2.413068 42 1 0 0.446202 10.817710 -0.989489 43 1 0 -1.583709 11.472969 0.358731 44 1 0 -0.939515 11.090527 4.826714 45 1 0 -0.259675 10.114536 6.140910 46 1 0 -0.479551 6.497710 3.633357 47 1 0 -2.255037 6.509369 3.635959 48 1 0 -1.366247 7.421431 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246169 4.793263 0.000000 5 N 5.441764 3.897762 5.612012 2.845482 0.000000 6 N 5.920265 5.198739 6.221815 3.090984 1.350321 7 N 7.628557 5.352469 5.672031 4.495777 2.192064 8 N 2.556261 5.270060 7.413332 2.768831 4.376023 9 N 9.350309 12.703095 13.162336 9.025007 10.171309 10 C 7.203504 5.864375 6.203874 4.066305 2.082285 11 C 6.599083 4.043504 5.260653 3.805907 1.346386 12 C 4.088019 3.017383 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847640 15 C 3.716404 3.810747 5.599402 2.959283 5.057251 16 C 1.738193 4.230794 7.163818 2.935758 4.262555 17 C 1.715143 6.339954 9.530209 4.984416 5.918959 18 C 2.543650 6.355800 8.782929 4.081286 5.337497 19 C 8.190297 11.585780 12.261004 7.989885 9.170513 20 C 3.983503 7.641127 9.482815 4.759613 6.048884 21 C 4.700519 8.731545 10.839019 6.081965 7.041947 22 C 6.074956 9.958221 11.636895 6.969668 7.953077 23 C 6.765799 10.227047 11.220423 6.775629 8.001836 24 C 6.297189 9.318516 9.916057 5.618724 7.141990 25 C 4.981781 7.998139 8.977044 4.480367 6.117893 26 C 5.265521 2.375785 3.626384 2.357952 3.023890 27 C 6.424481 3.625302 2.348207 2.647752 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840135 3.617692 2.351920 4.946946 5.164067 30 C 6.926088 2.344010 3.609401 4.797782 4.726219 31 C 5.605756 1.355196 4.068102 3.686298 3.693445 32 H 7.985880 6.939519 6.856061 4.792245 3.124366 33 H 6.789751 3.441049 5.053238 4.292453 2.136650 34 H 4.112711 4.783496 5.739078 0.977009 3.225527 35 H 2.843150 2.290316 6.229223 3.356639 4.118173 36 H 2.449579 7.250174 10.609898 6.048348 6.842606 37 H 4.424842 8.740815 11.367625 6.583226 7.290746 38 H 6.772132 10.820233 12.685215 7.990769 8.800896 39 H 7.122529 9.759219 9.755848 5.806804 7.471034 40 H 4.925248 7.378634 7.967731 3.632121 5.621607 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873687 4.505365 2.595797 5.991065 6.133626 43 H 7.366599 2.555099 4.509434 5.767361 5.456930 44 H 4.157030 2.315204 6.148259 3.360971 2.073204 45 H 3.491417 3.841727 6.773303 2.726984 2.042216 46 H 4.211114 4.652775 5.474002 2.623820 5.181773 47 H 3.465806 4.391633 6.574592 3.942371 5.961596 48 H 4.611163 3.471375 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434649 6.429273 0.000000 9 N 9.178089 11.261152 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946118 0.000000 11 C 2.204004 1.321411 5.667075 11.340669 2.086282 12 C 2.432036 3.602659 3.376795 10.053734 3.471245 13 C 3.301941 4.417501 2.973570 10.018738 4.295437 14 C 4.608445 5.901381 2.478528 10.053491 5.729354 15 C 5.741658 6.939647 3.172837 10.364793 6.787843 16 C 4.703139 6.428529 1.304543 8.894709 5.976554 17 C 6.014576 8.032196 2.306601 7.760989 7.330964 18 C 5.229326 7.360723 1.378566 6.863256 6.534602 19 C 8.242613 10.384629 6.487647 1.162970 9.095874 20 C 5.618644 7.859330 2.462813 5.393771 6.839197 21 C 6.527116 8.782879 3.732502 4.832395 7.702806 22 C 7.254009 9.505555 4.877742 3.510052 8.320525 23 C 7.185691 9.394221 5.090325 2.592351 8.158659 24 C 6.367268 8.532833 4.251915 3.511815 7.342865 25 C 5.532794 7.727654 2.870872 4.834555 6.643166 26 C 4.040231 4.387078 4.430798 11.355585 4.673329 27 C 4.418611 4.497352 5.187959 11.523990 4.802088 28 C 5.508331 5.082055 6.537527 12.838381 5.656928 29 C 6.200752 5.544855 7.212197 13.928792 6.332934 30 C 5.938003 5.451337 6.692970 13.799929 6.235322 31 C 4.926529 4.892790 5.367633 12.579617 5.455471 32 H 2.100652 2.150704 6.345831 9.643938 1.081798 33 H 3.232811 2.148434 6.164833 12.287103 3.146260 34 H 3.236934 5.018446 1.923268 8.170296 4.374821 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883004 8.920783 3.350368 7.716595 8.183109 37 H 6.890691 9.102502 4.073078 5.635881 8.091108 38 H 8.082420 10.314762 5.836246 3.491381 9.116750 39 H 6.632126 8.682451 4.892001 3.495051 7.487222 40 H 5.126885 7.214422 2.524152 5.648955 6.214554 41 H 4.205642 4.556727 4.930910 10.716224 4.600331 42 H 7.149783 6.273212 8.285406 14.930586 7.160746 43 H 6.734092 6.123887 7.453804 14.712531 7.004732 44 H 3.259346 3.960024 4.091319 10.986359 4.117526 45 H 2.515486 4.185657 2.765596 9.230708 3.745523 46 H 5.641787 6.968401 2.991344 9.638838 6.671275 47 H 6.638334 7.928666 3.469657 10.542119 7.746927 48 H 6.090854 6.953590 4.180227 11.327957 6.995641 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969472 2.523073 1.504214 2.481358 17 C 7.211722 4.789067 4.819099 3.915589 4.673557 18 C 6.672458 4.387706 4.272788 3.671321 4.347497 19 C 10.377976 8.975830 8.934456 8.921989 9.263417 20 C 7.387288 5.369415 5.286383 4.934339 5.478748 21 C 8.374885 6.411896 6.531470 6.147079 6.769748 22 C 9.255027 7.492893 7.598795 7.345469 7.885330 23 C 9.259109 7.685871 7.634348 7.544825 7.934187 24 C 8.374600 6.841813 6.603047 6.599905 6.872069 25 C 7.397452 5.642492 5.347178 5.237728 5.561890 26 C 3.316196 2.517892 1.524981 2.537841 2.998738 27 C 3.735557 3.585940 2.534092 3.623080 3.665550 28 C 4.403932 4.727779 3.809470 4.770807 4.657942 29 C 4.715026 5.087900 4.353908 5.125969 5.096591 30 C 4.383793 4.399082 3.851565 4.424418 4.637556 31 C 3.688592 3.113798 2.564737 3.127533 3.617182 32 H 3.130947 4.457736 5.221279 6.632456 7.638493 33 H 1.081084 2.861280 3.589948 4.875656 5.919124 34 H 4.381080 2.658090 1.923804 2.480357 3.077308 35 H 4.916034 2.739052 2.169165 1.093557 2.154789 36 H 8.130257 5.747208 5.878397 4.951789 5.672671 37 H 8.615766 6.563360 6.822468 6.313261 7.047947 38 H 10.091266 8.353767 8.560452 8.276654 8.864351 39 H 8.625389 7.299646 6.944820 7.075910 7.213839 40 H 6.849639 5.155477 4.630777 4.613399 4.789702 41 H 4.018561 3.824975 2.724823 3.863038 3.818562 42 H 5.547996 6.136044 5.437770 6.176810 6.060450 43 H 5.032426 5.080069 4.700884 5.099365 5.350146 44 H 2.725446 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730016 4.176173 46 H 6.076299 4.224451 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764459 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767792 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909044 11.868540 8.753721 29 C 6.579228 8.992131 8.556429 12.919285 9.552185 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616177 11.498362 7.771877 32 H 6.759462 7.926028 7.041826 8.887166 7.135279 33 H 5.733876 7.630300 7.224156 11.294907 8.086359 34 H 2.436318 4.187175 3.172121 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607432 2.940127 37 H 4.829344 2.742440 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768499 6.907814 42 H 7.643535 10.058872 9.632880 13.936942 10.622502 43 H 6.519900 8.782623 8.670869 13.633833 9.877282 44 H 3.386223 5.145630 5.014329 9.892374 6.135870 45 H 2.552525 3.923285 3.538364 8.138939 4.486233 46 H 2.767248 4.799250 4.189987 8.574626 5.085813 47 H 2.690992 4.482875 4.394823 9.432147 5.580342 48 H 3.436270 5.707382 5.404079 10.242597 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082599 9.038867 7.930657 6.719314 27 C 8.705468 9.614344 9.370981 8.149450 7.063851 28 C 10.088788 10.997928 10.730238 9.486768 8.425427 29 C 10.851021 11.859845 11.718468 10.529488 9.386769 30 C 10.333763 11.442486 11.463917 10.369441 9.137861 31 C 8.979630 10.112095 10.194820 9.152682 7.889553 32 H 7.905809 8.355923 8.091667 7.332417 6.823941 33 H 9.102254 10.066489 10.126401 9.223667 8.166967 34 H 5.112891 6.007117 5.854243 4.737405 3.545487 35 H 6.804308 8.074511 8.404142 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676758 7.403522 6.419215 42 H 11.928310 12.926135 12.755881 11.546294 10.425414 43 H 11.064425 12.225356 12.329759 11.281034 10.016774 44 H 7.100242 8.259301 8.573403 7.796353 6.559617 45 H 5.426212 6.528712 6.830077 6.111425 4.920045 46 H 6.442876 7.429720 7.308382 6.150471 4.920320 47 H 6.778482 7.934060 8.088424 7.122529 5.810872 48 H 7.832886 8.935623 8.935809 7.822513 6.540397 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645137 5.637829 6.466858 7.232461 7.238926 33 H 3.156610 3.668833 4.082601 4.086021 3.621151 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104269 36 H 7.302353 8.315329 9.603055 10.032399 9.217268 37 H 8.342479 9.148850 10.519220 11.167783 10.526099 38 H 10.060719 10.638000 12.023839 12.856388 12.392939 39 H 8.154357 8.188483 9.471596 10.606721 10.588462 40 H 5.900464 6.128598 7.467393 8.477619 8.320639 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739524 3.988562 4.927999 4.985120 4.051192 45 H 3.462574 4.491586 5.717454 6.140465 5.434903 46 H 3.324001 3.654300 4.734720 5.439765 5.222875 47 H 4.008387 4.727612 5.639642 5.960342 5.406269 48 H 2.666760 3.192206 3.928295 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495175 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005962 4.958725 0.000000 35 H 2.832797 7.123843 4.789519 3.483054 0.000000 36 H 7.857476 8.727981 8.554354 5.229403 5.206396 37 H 9.148620 8.359657 9.279025 5.640857 6.817417 38 H 11.046505 9.108820 10.906913 7.030400 8.943289 39 H 9.448898 7.389557 9.498253 5.025220 8.085039 40 H 7.131755 6.464402 7.579272 2.761438 5.629921 41 H 3.369445 5.293505 4.221852 3.170551 4.522596 42 H 3.390731 8.017085 4.853219 6.933336 6.064455 43 H 2.136241 8.028735 4.130997 6.557885 4.576311 44 H 2.806420 5.154478 2.687440 3.641700 2.564515 45 H 4.106434 4.594264 3.791863 2.555333 3.019862 46 H 4.248284 7.414987 6.252115 2.655727 3.062789 47 H 4.428775 8.594208 6.840471 3.887189 2.514401 48 H 3.065554 7.890627 5.742573 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811205 10.096624 7.340878 5.439269 42 H 11.095207 12.250930 13.927999 11.582119 9.495999 43 H 9.728921 11.173587 13.144603 11.552263 9.241161 44 H 6.036959 7.111127 9.066915 8.311494 6.116866 45 H 4.829000 5.526262 7.347021 6.683743 4.608249 46 H 5.810309 6.879189 8.455284 6.376665 4.040559 47 H 5.373038 6.965496 8.863760 7.540649 5.153434 48 H 6.703479 8.112981 9.925165 8.087680 5.702438 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985220 4.530355 0.000000 45 H 4.567437 7.199674 6.085392 1.772528 0.000000 46 H 3.495125 6.394539 6.057685 4.767561 4.406540 47 H 4.897051 6.874101 5.985669 4.912790 4.822186 48 H 3.556631 5.132393 4.544117 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586164937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000019 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 3 cycles NFock= 3 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 -0.000000109 -0.000000132 -0.000000086 2 9 0.000000134 0.000000600 0.000000312 3 9 0.000000205 0.000000898 0.000000250 4 8 0.000000023 0.000000165 -0.000000075 5 7 -0.000000031 0.000000025 0.000000445 6 7 0.000000209 -0.000000311 0.000000600 7 7 0.000000098 -0.000000019 0.000000845 8 7 0.000000060 -0.000000250 -0.000000175 9 7 -0.000000415 -0.000001287 -0.000000640 10 6 0.000000105 -0.000000016 0.000000541 11 6 0.000000351 0.000000290 0.000000725 12 6 0.000000139 0.000000049 0.000000283 13 6 0.000000141 0.000000281 0.000000182 14 6 0.000000060 0.000000198 -0.000000134 15 6 -0.000000006 0.000000446 -0.000000300 16 6 -0.000000115 0.000000063 -0.000000230 17 6 -0.000000110 -0.000000342 -0.000000412 18 6 -0.000000289 -0.000000347 -0.000000135 19 6 -0.000000266 -0.000001205 -0.000000504 20 6 -0.000000239 -0.000000534 -0.000000362 21 6 -0.000000262 -0.000000764 -0.000000491 22 6 -0.000000364 -0.000000961 -0.000000452 23 6 -0.000000378 -0.000000907 -0.000000493 24 6 -0.000000251 -0.000000703 -0.000000590 25 6 -0.000000251 -0.000000521 -0.000000423 26 6 0.000000199 0.000000472 0.000000222 27 6 0.000000241 0.000000550 0.000000091 28 6 0.000000166 0.000000856 0.000000192 29 6 0.000000306 0.000000932 0.000000398 30 6 0.000000315 0.000000859 0.000000337 31 6 0.000000133 0.000000710 0.000000184 32 1 0.000000090 -0.000000301 0.000000709 33 1 0.000000227 0.000000321 0.000000770 34 1 -0.000000043 -0.000000024 -0.000000042 35 1 0.000000066 0.000000361 -0.000000009 36 1 -0.000000135 -0.000000482 -0.000000421 37 1 -0.000000227 -0.000000826 -0.000000361 38 1 -0.000000336 -0.000001161 -0.000000464 39 1 -0.000000237 -0.000000695 -0.000000519 40 1 -0.000000160 -0.000000341 -0.000000424 41 1 0.000000116 0.000000462 0.000000114 42 1 0.000000328 0.000001128 0.000000436 43 1 0.000000308 0.000000978 0.000000462 44 1 0.000000128 0.000000154 0.000000406 45 1 0.000000022 -0.000000066 0.000000331 46 1 0.000000011 0.000000354 -0.000000375 47 1 -0.000000024 0.000000421 -0.000000448 48 1 0.000000063 0.000000618 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000446 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 0.000000043 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= 5.91D-12 DEPred=-7.14D-12 R=-8.28D-01 Trust test=-8.28D-01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.43097546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 -0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -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 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.037600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977244 6.694368 2 9 0 -2.005370 10.811610 2.790470 3 9 0 2.380433 9.362870 -0.051218 4 8 0 1.084755 8.431521 4.468645 5 7 0 1.112909 11.206997 5.095351 6 7 0 2.111545 10.935088 5.962621 7 7 0 2.702773 12.624648 4.577913 8 7 0 -0.487057 7.380672 6.491406 9 7 0 3.763371 4.203129 11.978403 10 6 0 3.037987 11.809904 5.611575 11 6 0 1.483536 12.211773 4.279376 12 6 0 -0.111171 10.438704 5.109430 13 6 0 -0.054416 9.196615 4.176825 14 6 0 -1.350907 8.340584 4.375884 15 6 0 -1.363107 7.114363 3.453557 16 6 0 -1.472200 7.893349 5.806942 17 6 0 -2.182727 7.278561 8.051754 18 6 0 -0.862548 7.032621 7.771371 19 6 0 2.980395 4.686043 11.266895 20 6 0 0.125101 6.437943 8.682746 21 6 0 -0.109185 6.369127 10.064296 22 6 0 0.820812 5.793662 10.914440 23 6 0 2.016783 5.278597 10.393133 24 6 0 2.266413 5.349678 9.015737 25 6 0 1.326837 5.924518 8.174058 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182091 9.293446 1.967007 28 6 0 1.293247 9.720941 0.652489 29 6 0 0.324975 10.502246 0.040655 30 6 0 -0.793879 10.863903 0.784495 31 6 0 -0.902674 10.436146 2.097907 32 1 0 3.987987 11.865130 6.126100 33 1 0 0.841838 12.607257 3.504419 34 1 0 0.914044 7.995894 5.326336 35 1 0 -2.211643 8.972412 4.139675 36 1 0 -2.732902 7.070628 8.958189 37 1 0 -1.018903 6.784575 10.485369 38 1 0 0.632232 5.747700 11.981610 39 1 0 3.191803 4.952181 8.612752 40 1 0 1.515699 5.973305 7.107557 41 1 0 1.958477 8.684675 2.413068 42 1 0 0.446209 10.817723 -0.989482 43 1 0 -1.583701 11.472980 0.358740 44 1 0 -0.939514 11.090512 4.826731 45 1 0 -0.259657 10.114520 6.140917 46 1 0 -0.479550 6.497706 3.633351 47 1 0 -2.255036 6.509365 3.635953 48 1 0 -1.366245 7.421431 2.404881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793261 0.000000 5 N 5.441769 3.897752 5.612005 2.845491 0.000000 6 N 5.920289 5.198729 6.221771 3.090972 1.350321 7 N 7.628561 5.352445 5.672032 4.495802 2.192064 8 N 2.556261 5.270060 7.413335 2.768833 4.376028 9 N 9.350309 12.703090 13.162341 9.025007 10.171308 10 C 7.203523 5.864356 6.203836 4.066310 2.082285 11 C 6.599078 4.043485 5.260677 3.805937 1.346386 12 C 4.088019 3.017386 5.830763 2.422731 1.445284 13 C 4.036468 2.887284 4.881852 1.402939 2.499595 14 C 2.847954 3.007960 5.879388 2.439124 3.847642 15 C 3.716404 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230795 7.163820 2.935760 4.262559 17 C 1.715142 6.339952 9.530211 4.984418 5.918964 18 C 2.543650 6.355798 8.782932 4.081288 5.337502 19 C 8.190297 11.585776 12.261009 7.989885 9.170513 20 C 3.983503 7.641124 9.482818 4.759615 6.048887 21 C 4.700519 8.731535 10.839018 6.081962 7.041939 22 C 6.074956 9.958212 11.636895 6.969665 7.953069 23 C 6.765799 10.227043 11.220427 6.775630 8.001837 24 C 6.297188 9.318518 9.916067 5.618729 7.142001 25 C 4.981781 7.998142 8.977053 4.480374 6.117907 26 C 5.265521 2.375786 3.626384 2.357951 3.023884 27 C 6.424482 3.625303 2.348207 2.647750 3.667833 28 C 7.594248 4.079387 1.343648 4.033500 4.688274 29 C 7.840136 3.617692 2.351920 4.946945 5.164056 30 C 6.926088 2.344009 3.609401 4.797782 4.726207 31 C 5.605756 1.355196 4.068102 3.686298 3.693435 32 H 7.985906 6.939500 6.856004 4.792242 3.124365 33 H 6.789733 3.441027 5.053303 4.292495 2.136650 34 H 4.112715 4.783498 5.739077 0.977009 3.225536 35 H 2.843150 2.290317 6.229222 3.356639 4.118171 36 H 2.449580 7.250172 10.609900 6.048350 6.842611 37 H 4.424841 8.740800 11.367619 6.583219 7.290729 38 H 6.772131 10.820220 12.685212 7.990764 8.800882 39 H 7.122528 9.759225 9.755863 5.806813 7.471053 40 H 4.925247 7.378642 7.967746 3.632134 5.621632 41 H 6.562393 4.514240 2.590502 2.247860 3.777795 42 H 8.873688 4.505365 2.595797 5.991064 6.133614 43 H 7.366598 2.555098 4.509434 5.767361 5.456917 44 H 4.157018 2.315209 6.148267 3.360971 2.073202 45 H 3.491426 3.841737 6.773300 2.726981 2.042218 46 H 4.211115 4.652777 5.474004 2.623815 5.181775 47 H 3.465806 4.391637 6.574594 3.942368 5.961597 48 H 4.611163 3.471379 4.882541 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434661 6.429289 0.000000 9 N 9.178095 11.261177 7.633483 0.000000 10 C 1.321678 1.358174 5.728711 9.946140 0.000000 11 C 2.204004 1.321411 5.667085 11.340681 2.086281 12 C 2.432037 3.602658 3.376789 10.053719 3.471245 13 C 3.301930 4.417508 2.973569 10.018733 4.295433 14 C 4.608445 5.901385 2.478528 10.053491 5.729355 15 C 5.741650 6.939654 3.172839 10.364799 6.787840 16 C 4.703152 6.428538 1.304543 8.894709 5.976567 17 C 6.014602 8.032206 2.306602 7.760988 7.330989 18 C 5.229345 7.360738 1.378566 6.863255 6.534625 19 C 8.242620 10.384653 6.487646 1.162970 9.095898 20 C 5.618661 7.859349 2.462813 5.393771 6.839222 21 C 6.527125 8.782884 3.732500 4.832395 7.702821 22 C 7.254017 9.505563 4.877741 3.510052 8.320541 23 C 7.185701 9.394245 5.090325 2.592351 8.158683 24 C 6.367284 8.532871 4.251916 3.511815 7.342899 25 C 5.532814 7.727691 2.870873 4.834555 6.643201 26 C 4.040205 4.387074 4.430798 11.355583 4.673308 27 C 4.418575 4.497356 5.187961 11.523992 4.802061 28 C 5.508291 5.082050 6.537530 12.838384 5.656892 29 C 6.200715 5.544837 7.212199 13.928793 6.332895 30 C 5.937975 5.451313 6.692971 13.799928 6.235288 31 C 4.926508 4.892772 5.367634 12.579614 5.455446 32 H 2.100652 2.150704 6.345852 9.643970 1.081798 33 H 3.232811 2.148434 6.164839 12.287112 3.146260 34 H 3.236932 5.018471 1.923271 8.170295 4.374833 35 H 5.085783 6.138597 3.322419 10.949544 6.146257 36 H 6.883033 8.920792 3.350368 7.716593 8.183137 37 H 6.890697 9.102492 4.073075 5.635882 8.091116 38 H 8.082424 10.314761 5.836244 3.491381 9.116760 39 H 6.632143 8.682501 4.892002 3.495051 7.487261 40 H 5.126909 7.214473 2.524155 5.648955 6.214597 41 H 4.205605 4.556744 4.930912 10.716227 4.600309 42 H 7.149745 6.273192 8.285408 14.930588 7.160704 43 H 6.734067 6.123856 7.453804 14.712528 7.004698 44 H 3.259351 3.960018 4.091305 10.986337 4.117526 45 H 2.515496 4.185657 2.765588 9.230685 3.745529 46 H 5.641776 6.968414 2.991348 9.638846 6.671273 47 H 6.638331 7.928672 3.469659 10.542126 7.746928 48 H 6.090840 6.953593 4.180229 11.327963 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386295 1.554270 0.000000 14 C 4.798905 2.545023 1.566302 0.000000 15 C 5.896520 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969470 2.523073 1.504214 2.481359 17 C 7.211720 4.789062 4.819099 3.915589 4.673559 18 C 6.672463 4.387698 4.272787 3.671321 4.347500 19 C 10.377988 8.975816 8.934452 8.921989 9.263423 20 C 7.387295 5.369404 5.286381 4.934339 5.478752 21 C 8.374877 6.411876 6.531462 6.147076 6.769754 22 C 9.255021 7.492873 7.598787 7.345468 7.885336 23 C 9.259120 7.685857 7.634344 7.544825 7.934192 24 C 8.374626 6.841808 6.603048 6.599907 6.872073 25 C 7.397478 5.642489 5.347181 5.237730 5.561893 26 C 3.316205 2.517892 1.524982 2.537842 2.998740 27 C 3.735579 3.585939 2.534092 3.623081 3.665551 28 C 4.403950 4.727779 3.809470 4.770808 4.657945 29 C 4.715030 5.087901 4.353908 5.125971 5.096594 30 C 4.383785 4.399084 3.851565 4.424420 4.637560 31 C 3.688585 3.113800 2.564738 3.127534 3.617185 32 H 3.130946 4.457736 5.221271 6.632456 7.638487 33 H 1.081084 2.861278 3.589969 4.875662 5.919143 34 H 4.381105 2.658089 1.923804 2.480358 3.077307 35 H 4.916028 2.739054 2.169165 1.093557 2.154789 36 H 8.130253 5.747204 5.878397 4.951789 5.672673 37 H 8.615743 6.563334 6.822456 6.313256 7.047951 38 H 10.091252 8.353743 8.560442 8.276651 8.864357 39 H 8.625427 7.299646 6.944826 7.075913 7.213843 40 H 6.849681 5.155483 4.630786 4.613403 4.789704 41 H 4.018593 3.824974 2.724823 3.863039 3.818562 42 H 5.547999 6.136045 5.437770 6.176811 6.060453 43 H 5.032410 5.080071 4.700885 5.099367 5.350149 44 H 2.725435 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730021 4.176176 46 H 6.076317 4.224449 2.785716 2.169520 1.092367 47 H 6.848969 4.712429 3.515193 2.172167 1.093082 48 H 5.880678 4.241902 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722935 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299707 6.767792 27 C 4.873462 7.239192 6.556106 10.533280 7.373756 28 C 6.128310 8.532101 7.909046 11.868542 8.753723 29 C 6.579229 8.992131 8.556430 12.919286 9.552185 30 C 5.874461 8.221717 7.968681 12.739380 9.100330 31 C 4.532894 6.859823 6.616177 11.498359 7.771876 32 H 6.759479 7.926063 7.041857 8.887199 7.135313 33 H 5.733875 7.630285 7.224153 11.294915 8.086360 34 H 2.436321 4.187178 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702928 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829341 2.742442 2.729791 4.583559 2.162950 38 H 6.867238 5.070631 4.648817 2.674286 3.408243 39 H 6.186756 5.883225 4.633996 2.675818 3.408380 40 H 3.782289 4.034050 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276852 9.768502 6.907816 42 H 7.643536 10.058873 9.632881 13.936943 10.622503 43 H 6.519901 8.782622 8.670868 13.633831 9.877281 44 H 3.386211 5.145612 5.014311 9.892353 6.135850 45 H 2.552528 3.923284 3.538355 8.138916 4.486217 46 H 2.767249 4.799253 4.189992 8.574634 5.085819 47 H 2.690992 4.482878 4.394827 9.432154 5.580347 48 H 3.436271 5.707384 5.404082 10.242603 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040290 9.082593 9.038866 7.930662 6.719319 27 C 8.705465 9.614342 9.370983 8.149457 7.063859 28 C 10.088785 10.997925 10.730241 9.486776 8.425435 29 C 10.851016 11.859841 11.718469 10.529494 9.386776 30 C 10.333756 11.442480 11.463916 10.369446 9.137866 31 C 8.979622 10.112088 10.194818 9.152685 7.889558 32 H 7.905836 8.355951 8.091701 7.332458 6.823982 33 H 9.102236 10.066476 10.126407 9.223692 8.166992 34 H 5.112889 6.007115 5.854243 4.737409 3.545492 35 H 6.804304 8.074507 8.404141 7.546732 6.171445 36 H 2.932485 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257013 9.051274 8.676762 7.403531 6.419224 42 H 11.928305 12.926131 12.755882 11.546301 10.425422 43 H 11.064417 12.225348 12.329757 11.281038 10.016779 44 H 7.100212 8.259272 8.573382 7.796341 6.559607 45 H 5.426187 6.528686 6.830056 6.111411 4.920034 46 H 6.442884 7.429729 7.308389 6.150477 4.920325 47 H 6.778491 7.934069 8.088431 7.122532 5.810874 48 H 7.832891 8.935628 8.935814 7.822518 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645110 5.637789 6.466807 7.232410 7.238884 33 H 3.156643 3.668889 4.082658 4.086059 3.621165 34 H 3.196447 3.611174 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302353 8.315330 9.603056 10.032399 9.217267 37 H 8.342468 9.148841 10.519212 11.167773 10.526087 38 H 10.060711 10.637995 12.023833 12.856381 12.392929 39 H 8.154366 8.188495 9.471609 10.606732 10.588471 40 H 5.900476 6.128612 7.467407 8.477632 8.320650 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988568 4.928007 4.985129 4.051201 45 H 3.462575 4.491584 5.717453 6.140466 5.434908 46 H 3.324003 3.654301 4.734722 5.439768 5.222878 47 H 4.008388 4.727613 5.639644 5.960346 5.406273 48 H 2.666762 3.192208 3.928298 4.235707 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495145 0.000000 33 H 3.120147 4.161997 0.000000 34 H 4.435995 5.005970 4.958756 0.000000 35 H 2.832797 7.123842 4.789509 3.483055 0.000000 36 H 7.857475 8.728020 8.554335 5.229406 5.206396 37 H 9.148607 8.359678 9.278990 5.640851 6.817411 38 H 11.046495 9.108844 10.906889 7.030396 8.943284 39 H 9.448906 7.389601 9.498294 5.025226 8.085042 40 H 7.131766 6.464446 7.579315 2.761450 5.629924 41 H 3.369445 5.293468 4.221916 3.170550 4.522595 42 H 3.390731 8.017029 4.853256 6.933336 6.064454 43 H 2.136240 8.028694 4.130995 6.557886 4.576311 44 H 2.806427 5.154480 2.687423 3.641696 2.564509 45 H 4.106440 4.594273 3.791854 2.555327 3.019872 46 H 4.248286 7.414980 6.252144 2.655724 3.062789 47 H 4.428778 8.594207 6.840483 3.887188 2.514402 48 H 3.065557 7.890611 5.742596 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313417 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212965 8.811198 10.096620 7.340891 5.439284 42 H 11.095207 12.250920 13.927992 11.582131 9.496012 43 H 9.728920 11.173574 13.144592 11.552271 9.241171 44 H 6.036941 7.111089 9.066881 8.311489 6.116867 45 H 4.829000 5.526233 7.346991 6.683733 4.608247 46 H 5.810312 6.879197 8.455294 6.376669 4.040560 47 H 5.373041 6.965506 8.863771 7.540650 5.153430 48 H 6.703481 8.112985 9.925171 8.087685 5.702441 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985230 4.530364 0.000000 45 H 4.567431 7.199676 6.085399 1.772527 0.000000 46 H 3.495126 6.394542 6.057688 4.767556 4.406538 47 H 4.897051 6.874105 5.985673 4.912785 4.822190 48 H 3.556632 5.132397 4.544121 4.416969 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584132478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000020 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2794 396. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000018 -0.000000022 -0.000000356 2 9 0.000000265 0.000000528 0.000000339 3 9 0.000000266 0.000000877 0.000000191 4 8 0.000000067 0.000000110 0.000000099 5 7 0.000000263 0.000000040 0.000000543 6 7 -0.000000041 0.000000010 0.000000395 7 7 0.000000320 0.000000113 0.000000811 8 7 -0.000000224 -0.000000043 -0.000000263 9 7 -0.000000445 -0.000001282 -0.000000666 10 6 0.000000182 -0.000000247 0.000000795 11 6 0.000000048 0.000000032 0.000000650 12 6 0.000000018 0.000000095 0.000000357 13 6 -0.000000011 0.000000214 0.000000015 14 6 0.000000011 0.000000342 -0.000000067 15 6 0.000000041 0.000000394 -0.000000322 16 6 0.000000020 -0.000000045 -0.000000122 17 6 -0.000000167 -0.000000372 -0.000000195 18 6 0.000000002 -0.000000369 -0.000000506 19 6 -0.000000333 -0.000001152 -0.000000529 20 6 -0.000000157 -0.000000593 -0.000000386 21 6 -0.000000246 -0.000000825 -0.000000338 22 6 -0.000000337 -0.000000967 -0.000000448 23 6 -0.000000310 -0.000000936 -0.000000603 24 6 -0.000000257 -0.000000710 -0.000000472 25 6 -0.000000200 -0.000000496 -0.000000410 26 6 0.000000067 0.000000520 0.000000157 27 6 0.000000075 0.000000619 0.000000242 28 6 0.000000285 0.000000757 0.000000310 29 6 0.000000245 0.000000984 0.000000298 30 6 0.000000222 0.000000885 0.000000401 31 6 0.000000266 0.000000574 0.000000427 32 1 0.000000136 -0.000000238 0.000000740 33 1 0.000000243 0.000000329 0.000000700 34 1 0.000000004 0.000000025 -0.000000089 35 1 0.000000057 0.000000321 -0.000000019 36 1 -0.000000242 -0.000000495 -0.000000319 37 1 -0.000000273 -0.000000843 -0.000000343 38 1 -0.000000351 -0.000001177 -0.000000476 39 1 -0.000000270 -0.000000667 -0.000000528 40 1 -0.000000164 -0.000000347 -0.000000383 41 1 0.000000117 0.000000481 0.000000057 42 1 0.000000327 0.000001142 0.000000379 43 1 0.000000304 0.000000984 0.000000441 44 1 0.000000128 0.000000185 0.000000401 45 1 0.000000066 -0.000000140 0.000000182 46 1 -0.000000052 0.000000359 -0.000000400 47 1 -0.000000015 0.000000441 -0.000000448 48 1 0.000000066 0.000000606 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000446 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 0.000000047 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= -2.09D-11 DEPred=-1.04D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.05527153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 -0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.333624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977254 6.694373 2 9 0 -2.005377 10.811605 2.790463 3 9 0 2.380427 9.362862 -0.051221 4 8 0 1.084753 8.431535 4.468650 5 7 0 1.112907 11.207000 5.095355 6 7 0 2.111514 10.935108 5.962664 7 7 0 2.702801 12.624619 4.577921 8 7 0 -0.487056 7.380680 6.491407 9 7 0 3.763376 4.203119 11.978392 10 6 0 3.037976 11.809904 5.611619 11 6 0 1.483570 12.211747 4.279360 12 6 0 -0.111180 10.438717 5.109421 13 6 0 -0.054420 9.196623 4.176824 14 6 0 -1.350909 8.340590 4.375885 15 6 0 -1.363108 7.114366 3.453562 16 6 0 -1.472199 7.893357 5.806945 17 6 0 -2.182723 7.278570 8.051758 18 6 0 -0.862545 7.032628 7.771372 19 6 0 2.980400 4.686036 11.266886 20 6 0 0.125105 6.437947 8.682745 21 6 0 -0.109185 6.369114 10.064293 22 6 0 0.820811 5.793646 10.914435 23 6 0 2.016787 5.278594 10.393126 24 6 0 2.266423 5.349691 9.015732 25 6 0 1.326846 5.924534 8.174056 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293446 1.967005 28 6 0 1.293241 9.720934 0.652484 29 6 0 0.324967 10.502235 0.040648 30 6 0 -0.793887 10.863893 0.784487 31 6 0 -0.902681 10.436142 2.097901 32 1 0 3.987961 11.865137 6.126172 33 1 0 0.841899 12.607213 3.504370 34 1 0 0.914042 7.995908 5.326340 35 1 0 -2.211647 8.972415 4.139676 36 1 0 -2.732898 7.070638 8.958193 37 1 0 -1.018909 6.784551 10.485368 38 1 0 0.632227 5.747670 11.981603 39 1 0 3.191816 4.952205 8.612746 40 1 0 1.515712 5.973334 7.107556 41 1 0 1.958474 8.684678 2.413068 42 1 0 0.446200 10.817708 -0.989490 43 1 0 -1.583711 11.472967 0.358730 44 1 0 -0.939516 11.090529 4.826710 45 1 0 -0.259679 10.114538 6.140908 46 1 0 -0.479551 6.497710 3.633358 47 1 0 -2.255036 6.509368 3.635960 48 1 0 -1.366246 7.421431 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246169 4.793264 0.000000 5 N 5.441762 3.897763 5.612014 2.845480 0.000000 6 N 5.920260 5.198740 6.221823 3.090986 1.350321 7 N 7.628555 5.352473 5.672032 4.495773 2.192064 8 N 2.556260 5.270060 7.413332 2.768831 4.376022 9 N 9.350310 12.703095 13.162336 9.025007 10.171309 10 C 7.203499 5.864378 6.203881 4.066305 2.082285 11 C 6.599083 4.043508 5.260650 3.805902 1.346386 12 C 4.088018 3.017382 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881852 1.402939 2.499594 14 C 2.847954 3.007957 5.879387 2.439125 3.847640 15 C 3.716404 3.810746 5.599401 2.959284 5.057251 16 C 1.738193 4.230793 7.163818 2.935758 4.262554 17 C 1.715143 6.339953 9.530209 4.984415 5.918957 18 C 2.543650 6.355800 8.782928 4.081285 5.337496 19 C 8.190297 11.585781 12.261004 7.989885 9.170513 20 C 3.983503 7.641127 9.482814 4.759613 6.048883 21 C 4.700519 8.731544 10.839019 6.081965 7.041945 22 C 6.074956 9.958221 11.636895 6.969668 7.953075 23 C 6.765799 10.227048 11.220422 6.775629 8.001836 24 C 6.297189 9.318517 9.916057 5.618724 7.141990 25 C 4.981781 7.998140 8.977044 4.480368 6.117893 26 C 5.265520 2.375785 3.626384 2.357952 3.023892 27 C 6.424480 3.625302 2.348207 2.647752 3.667840 28 C 7.594247 4.079387 1.343648 4.033502 4.688285 29 C 7.840135 3.617692 2.351920 4.946946 5.164069 30 C 6.926087 2.344010 3.609401 4.797782 4.726222 31 C 5.605755 1.355196 4.068102 3.686298 3.693447 32 H 7.985874 6.939523 6.856072 4.792245 3.124366 33 H 6.789754 3.441054 5.053227 4.292446 2.136650 34 H 4.112710 4.783495 5.739078 0.977009 3.225525 35 H 2.843150 2.290315 6.229223 3.356640 4.118173 36 H 2.449579 7.250173 10.609898 6.048347 6.842604 37 H 4.424842 8.740815 11.367625 6.583225 7.290743 38 H 6.772132 10.820233 12.685215 7.990768 8.800895 39 H 7.122529 9.759220 9.755848 5.806805 7.471035 40 H 4.925248 7.378634 7.967731 3.632122 5.621607 41 H 6.562391 4.514240 2.590502 2.247862 3.777798 42 H 8.873687 4.505365 2.595797 5.991066 6.133628 43 H 7.366598 2.555099 4.509434 5.767361 5.456932 44 H 4.157032 2.315202 6.148258 3.360971 2.073204 45 H 3.491414 3.841724 6.773304 2.726985 2.042216 46 H 4.211114 4.652774 5.474002 2.623821 5.181773 47 H 3.465807 4.391633 6.574592 3.942371 5.961595 48 H 4.611164 3.471375 4.882538 3.359588 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434646 6.429270 0.000000 9 N 9.178088 11.261148 7.633484 0.000000 10 C 1.321678 1.358174 5.728690 9.946114 0.000000 11 C 2.204004 1.321411 5.667073 11.340667 2.086282 12 C 2.432036 3.602659 3.376796 10.053737 3.471245 13 C 3.301943 4.417500 2.973570 10.018738 4.295438 14 C 4.608445 5.901381 2.478528 10.053491 5.729353 15 C 5.741659 6.939646 3.172836 10.364792 6.787844 16 C 4.703137 6.428528 1.304543 8.894710 5.976551 17 C 6.014570 8.032193 2.306601 7.760989 7.330959 18 C 5.229321 7.360719 1.378566 6.863256 6.534597 19 C 8.242611 10.384624 6.487647 1.162970 9.095870 20 C 5.618640 7.859326 2.462813 5.393771 6.839192 21 C 6.527110 8.782875 3.732502 4.832395 7.702799 22 C 7.254004 9.505550 4.877742 3.510052 8.320518 23 C 7.185688 9.394217 5.090325 2.592351 8.158654 24 C 6.367268 8.532829 4.251915 3.511816 7.342862 25 C 5.532793 7.727650 2.870872 4.834555 6.643163 26 C 4.040235 4.387079 4.430797 11.355585 4.673333 27 C 4.418617 4.497352 5.187959 11.523990 4.802093 28 C 5.508338 5.082057 6.537527 12.838381 5.656935 29 C 6.200758 5.544859 7.212197 13.928793 6.332941 30 C 5.938008 5.451342 6.692970 13.799930 6.235328 31 C 4.926533 4.892794 5.367633 12.579617 5.455475 32 H 2.100652 2.150704 6.345827 9.643933 1.081798 33 H 3.232811 2.148434 6.164832 12.287102 3.146260 34 H 3.236934 5.018442 1.923268 8.170297 4.374819 35 H 5.085781 6.138604 3.322419 10.949545 6.146259 36 H 6.882997 8.920780 3.350368 7.716595 8.183103 37 H 6.890684 9.102497 4.073078 5.635881 8.091101 38 H 8.082415 10.314757 5.836246 3.491381 9.116743 39 H 6.632128 8.682447 4.892001 3.495052 7.487220 40 H 5.126886 7.214419 2.524152 5.648955 6.214553 41 H 4.205649 4.556726 4.930910 10.716224 4.600336 42 H 7.149790 6.273217 8.285406 14.930587 7.160754 43 H 6.734096 6.123893 7.453804 14.712531 7.004739 44 H 3.259345 3.960025 4.091322 10.986363 4.117526 45 H 2.515484 4.185657 2.765597 9.230713 3.745522 46 H 5.641789 6.968399 2.991343 9.638837 6.671275 47 H 6.638334 7.928665 3.469657 10.542118 7.746927 48 H 6.090856 6.953589 4.180227 11.327956 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386281 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969472 2.523072 1.504214 2.481358 17 C 7.211721 4.789067 4.819099 3.915589 4.673557 18 C 6.672456 4.387707 4.272788 3.671321 4.347497 19 C 10.377975 8.975833 8.934457 8.921990 9.263417 20 C 7.387286 5.369416 5.286383 4.934339 5.478747 21 C 8.374884 6.411897 6.531470 6.147079 6.769748 22 C 9.255025 7.492895 7.598795 7.345469 7.885330 23 C 9.259107 7.685873 7.634348 7.544825 7.934186 24 C 8.374598 6.841816 6.603047 6.599905 6.872067 25 C 7.397449 5.642494 5.347179 5.237728 5.561889 26 C 3.316195 2.517891 1.524981 2.537841 2.998738 27 C 3.735554 3.585940 2.534092 3.623080 3.665549 28 C 4.403930 4.727779 3.809470 4.770807 4.657942 29 C 4.715026 5.087900 4.353907 5.125969 5.096591 30 C 4.383795 4.399081 3.851564 4.424418 4.637556 31 C 3.688594 3.113797 2.564737 3.127533 3.617182 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861280 3.589945 4.875656 5.919121 34 H 4.381076 2.658091 1.923804 2.480357 3.077308 35 H 4.916036 2.739052 2.169165 1.093557 2.154789 36 H 8.130257 5.747208 5.878397 4.951789 5.672671 37 H 8.615764 6.563361 6.822468 6.313261 7.047946 38 H 10.091265 8.353769 8.560452 8.276654 8.864350 39 H 8.625387 7.299649 6.944821 7.075910 7.213838 40 H 6.849637 5.155479 4.630778 4.613399 4.789701 41 H 4.018556 3.824975 2.724823 3.863038 3.818561 42 H 5.547997 6.136044 5.437770 6.176809 6.060450 43 H 5.032429 5.080068 4.700884 5.099365 5.350145 44 H 2.725447 1.091295 2.189207 2.816852 4.227865 45 H 3.301903 1.091380 2.177689 2.730015 4.176172 46 H 6.076296 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764459 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865360 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128308 8.532099 7.909044 11.868540 8.753721 29 C 6.579228 8.992131 8.556428 12.919286 9.552184 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616177 11.498362 7.771877 32 H 6.759459 7.926021 7.041820 8.887160 7.135272 33 H 5.733876 7.630302 7.224156 11.294905 8.086359 34 H 2.436317 4.187174 3.172121 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607433 2.940127 37 H 4.829344 2.742440 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686794 4.593743 2.151946 41 H 4.890205 7.135928 6.276849 9.768499 6.907813 42 H 7.643534 10.058872 9.632879 13.936942 10.622502 43 H 6.519900 8.782623 8.670868 13.633834 9.877282 44 H 3.386226 5.145632 5.014332 9.892378 6.135873 45 H 2.552524 3.923284 3.538365 8.138943 4.486236 46 H 2.767248 4.799250 4.189986 8.574624 5.085812 47 H 2.690992 4.482876 4.394823 9.432146 5.580341 48 H 3.436270 5.707382 5.404079 10.242596 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082599 9.038867 7.930658 6.719314 27 C 8.705468 9.614344 9.370981 8.149450 7.063851 28 C 10.088788 10.997927 10.730238 9.486768 8.425427 29 C 10.851021 11.859845 11.718468 10.529488 9.386769 30 C 10.333763 11.442486 11.463918 10.369442 9.137861 31 C 8.979630 10.112095 10.194820 9.152682 7.889553 32 H 7.905800 8.355914 8.091660 7.332413 6.823937 33 H 9.102254 10.066489 10.126400 9.223665 8.166965 34 H 5.112890 6.007116 5.854243 4.737406 3.545487 35 H 6.804308 8.074511 8.404142 7.546732 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676758 7.403522 6.419215 42 H 11.928310 12.926135 12.755881 11.546294 10.425414 43 H 11.064425 12.225356 12.329759 11.281034 10.016774 44 H 7.100246 8.259305 8.573407 7.796356 6.559620 45 H 5.426214 6.528715 6.830081 6.111429 4.920048 46 H 6.442875 7.429719 7.308380 6.150469 4.920319 47 H 6.778482 7.934059 8.088423 7.122527 5.810871 48 H 7.832886 8.935622 8.935808 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645142 5.637836 6.466867 7.232470 7.238933 33 H 3.156606 3.668824 4.082593 4.086015 3.621149 34 H 3.196447 3.611175 4.996443 5.879391 5.636558 35 H 2.764375 4.042398 5.000503 5.057351 4.104269 36 H 7.302353 8.315328 9.603055 10.032398 9.217267 37 H 8.342479 9.148849 10.519220 11.167783 10.526099 38 H 10.060719 10.638000 12.023839 12.856388 12.392939 39 H 8.154358 8.188483 9.471596 10.606721 10.588462 40 H 5.900465 6.128598 7.467393 8.477619 8.320639 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739523 3.988561 4.927997 4.985118 4.051190 45 H 3.462573 4.491587 5.717454 6.140464 5.434902 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960342 5.406268 48 H 2.666759 3.192206 3.928295 4.235703 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495180 0.000000 33 H 3.120138 4.161998 0.000000 34 H 4.435994 5.005960 4.958720 0.000000 35 H 2.832797 7.123843 4.789521 3.483054 0.000000 36 H 7.857476 8.727973 8.554357 5.229402 5.206396 37 H 9.148619 8.359647 9.279027 5.640856 6.817417 38 H 11.046505 9.108810 10.906914 7.030399 8.943289 39 H 9.448898 7.389555 9.498250 5.025221 8.085039 40 H 7.131755 6.464400 7.579269 2.761439 5.629921 41 H 3.369445 5.293512 4.221842 3.170552 4.522596 42 H 3.390731 8.017096 4.853214 6.933336 6.064454 43 H 2.136241 8.028743 4.130999 6.557885 4.576311 44 H 2.806418 5.154478 2.687443 3.641701 2.564516 45 H 4.106433 4.594263 3.791864 2.555334 3.019860 46 H 4.248284 7.414988 6.252111 2.655727 3.062789 47 H 4.428774 8.594209 6.840470 3.887190 2.514401 48 H 3.065553 7.890629 5.742570 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301534 4.959276 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811204 10.096623 7.340878 5.439269 42 H 11.095206 12.250930 13.927999 11.582119 9.495999 43 H 9.728921 11.173587 13.144603 11.552263 9.241161 44 H 6.036961 7.111130 9.066919 8.311498 6.116870 45 H 4.828999 5.526262 7.347023 6.683748 4.608253 46 H 5.810309 6.879188 8.455283 6.376663 4.040557 47 H 5.373038 6.965496 8.863760 7.540647 5.153432 48 H 6.703479 8.112981 9.925165 8.087679 5.702437 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473492 5.985218 4.530352 0.000000 45 H 4.567438 7.199674 6.085391 1.772528 0.000000 46 H 3.495125 6.394539 6.057684 4.767562 4.406540 47 H 4.897050 6.874100 5.985668 4.912791 4.822185 48 H 3.556631 5.132392 4.544116 4.416970 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586438598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000022 0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000126 -0.000000133 -0.000000108 2 9 0.000000123 0.000000614 0.000000274 3 9 0.000000208 0.000000899 0.000000247 4 8 -0.000000049 0.000000194 -0.000000057 5 7 0.000000096 0.000000115 0.000000453 6 7 0.000000160 -0.000000354 0.000000551 7 7 0.000000011 0.000000091 0.000000650 8 7 -0.000000019 -0.000000237 -0.000000217 9 7 -0.000000373 -0.000001310 -0.000000602 10 6 0.000000034 -0.000000152 0.000000697 11 6 0.000000280 0.000000223 0.000000754 12 6 0.000000213 0.000000085 0.000000318 13 6 0.000000158 0.000000258 0.000000194 14 6 0.000000029 0.000000179 -0.000000083 15 6 -0.000000023 0.000000465 -0.000000302 16 6 -0.000000056 0.000000065 -0.000000223 17 6 -0.000000116 -0.000000336 -0.000000421 18 6 -0.000000211 -0.000000358 -0.000000122 19 6 -0.000000449 -0.000001093 -0.000000675 20 6 -0.000000253 -0.000000523 -0.000000381 21 6 -0.000000250 -0.000000772 -0.000000468 22 6 -0.000000259 -0.000001015 -0.000000478 23 6 -0.000000315 -0.000000945 -0.000000435 24 6 -0.000000270 -0.000000706 -0.000000486 25 6 -0.000000215 -0.000000546 -0.000000418 26 6 0.000000257 0.000000460 0.000000208 27 6 0.000000209 0.000000546 0.000000128 28 6 0.000000187 0.000000845 0.000000186 29 6 0.000000308 0.000000940 0.000000380 30 6 0.000000270 0.000000870 0.000000378 31 6 0.000000152 0.000000704 0.000000162 32 1 0.000000136 -0.000000284 0.000000720 33 1 0.000000280 0.000000307 0.000000809 34 1 -0.000000022 -0.000000016 -0.000000091 35 1 0.000000099 0.000000339 0.000000002 36 1 -0.000000156 -0.000000491 -0.000000385 37 1 -0.000000246 -0.000000821 -0.000000363 38 1 -0.000000352 -0.000001156 -0.000000490 39 1 -0.000000262 -0.000000674 -0.000000519 40 1 -0.000000162 -0.000000330 -0.000000424 41 1 0.000000112 0.000000466 0.000000114 42 1 0.000000332 0.000001129 0.000000428 43 1 0.000000311 0.000000978 0.000000455 44 1 0.000000139 0.000000136 0.000000429 45 1 0.000000018 -0.000000028 0.000000311 46 1 0.000000014 0.000000354 -0.000000376 47 1 -0.000000014 0.000000414 -0.000000458 48 1 0.000000062 0.000000603 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001310 RMS 0.000000446 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 0.000000048 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= -3.18D-12 DEPred=-1.33D-11 R= 2.39D-01 Trust test= 2.39D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.75522723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368376D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 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-0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000019 0.000004 NO Predicted change in Energy=-1.035078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977245 6.694370 2 9 0 -2.005370 10.811610 2.790469 3 9 0 2.380433 9.362867 -0.051217 4 8 0 1.084754 8.431522 4.468646 5 7 0 1.112910 11.206998 5.095351 6 7 0 2.111544 10.935090 5.962624 7 7 0 2.702776 12.624645 4.577910 8 7 0 -0.487057 7.380674 6.491407 9 7 0 3.763372 4.203128 11.978401 10 6 0 3.037987 11.809904 5.611577 11 6 0 1.483540 12.211770 4.279372 12 6 0 -0.111171 10.438705 5.109429 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350908 8.340586 4.375885 15 6 0 -1.363109 7.114365 3.453559 16 6 0 -1.472200 7.893351 5.806944 17 6 0 -2.182727 7.278562 8.051755 18 6 0 -0.862548 7.032622 7.771372 19 6 0 2.980396 4.686041 11.266894 20 6 0 0.125101 6.437943 8.682746 21 6 0 -0.109188 6.369119 10.064295 22 6 0 0.820809 5.793654 10.914439 23 6 0 2.016783 5.278597 10.393132 24 6 0 2.266417 5.349685 9.015737 25 6 0 1.326840 5.924525 8.174059 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182090 9.293445 1.967008 28 6 0 1.293247 9.720939 0.652489 29 6 0 0.324975 10.502244 0.040654 30 6 0 -0.793879 10.863902 0.784494 31 6 0 -0.902674 10.436146 2.097906 32 1 0 3.987987 11.865131 6.126103 33 1 0 0.841844 12.607251 3.504412 34 1 0 0.914043 7.995895 5.326336 35 1 0 -2.211644 8.972414 4.139677 36 1 0 -2.732903 7.070628 8.958190 37 1 0 -1.018909 6.784561 10.485369 38 1 0 0.632226 5.747685 11.981608 39 1 0 3.191809 4.952194 8.612752 40 1 0 1.515706 5.973318 7.107559 41 1 0 1.958476 8.684675 2.413069 42 1 0 0.446210 10.817720 -0.989483 43 1 0 -1.583701 11.472979 0.358738 44 1 0 -0.939514 11.090515 4.826730 45 1 0 -0.259657 10.114522 6.140917 46 1 0 -0.479552 6.497707 3.633352 47 1 0 -2.255038 6.509367 3.635955 48 1 0 -1.366248 7.421432 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793261 0.000000 5 N 5.441771 3.897753 5.612004 2.845491 0.000000 6 N 5.920288 5.198730 6.221774 3.090974 1.350321 7 N 7.628562 5.352447 5.672029 4.495800 2.192064 8 N 2.556261 5.270061 7.413334 2.768833 4.376028 9 N 9.350309 12.703091 13.162339 9.025007 10.171309 10 C 7.203523 5.864358 6.203838 4.066310 2.082285 11 C 6.599080 4.043486 5.260672 3.805934 1.346386 12 C 4.088021 3.017387 5.830763 2.422731 1.445284 13 C 4.036468 2.887284 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879388 2.439124 3.847642 15 C 3.716403 3.810749 5.599404 2.959280 5.057252 16 C 1.738193 4.230796 7.163820 2.935759 4.262560 17 C 1.715142 6.339954 9.530211 4.984418 5.918966 18 C 2.543650 6.355800 8.782931 4.081288 5.337503 19 C 8.190297 11.585777 12.261007 7.989885 9.170514 20 C 3.983503 7.641126 9.482817 4.759615 6.048889 21 C 4.700519 8.731539 10.839019 6.081964 7.041946 22 C 6.074956 9.958216 11.636895 6.969667 7.953075 23 C 6.765799 10.227045 11.220425 6.775630 8.001838 24 C 6.297189 9.318517 9.916063 5.618727 7.141997 25 C 4.981781 7.998141 8.977049 4.480371 6.117902 26 C 5.265522 2.375786 3.626384 2.357951 3.023884 27 C 6.424482 3.625303 2.348207 2.647750 3.667833 28 C 7.594249 4.079387 1.343648 4.033500 4.688274 29 C 7.840137 3.617692 2.351920 4.946945 5.164056 30 C 6.926089 2.344009 3.609401 4.797781 4.726208 31 C 5.605757 1.355196 4.068102 3.686298 3.693436 32 H 7.985906 6.939502 6.856008 4.792243 3.124365 33 H 6.789736 3.441028 5.053294 4.292490 2.136650 34 H 4.112715 4.783498 5.739076 0.977009 3.225536 35 H 2.843150 2.290318 6.229223 3.356639 4.118171 36 H 2.449579 7.250174 10.609900 6.048350 6.842613 37 H 4.424841 8.740807 11.367622 6.583223 7.290740 38 H 6.772131 10.820226 12.685214 7.990767 8.800891 39 H 7.122529 9.759222 9.755856 5.806808 7.471044 40 H 4.925248 7.378639 7.967739 3.632127 5.621621 41 H 6.562393 4.514240 2.590502 2.247859 3.777794 42 H 8.873689 4.505365 2.595797 5.991064 6.133614 43 H 7.366600 2.555098 4.509434 5.767361 5.456918 44 H 4.157020 2.315210 6.148267 3.360971 2.073202 45 H 3.491427 3.841738 6.773300 2.726981 2.042217 46 H 4.211114 4.652776 5.474003 2.623816 5.181775 47 H 3.465805 4.391637 6.574595 3.942368 5.961597 48 H 4.611162 3.471378 4.882542 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434661 6.429288 0.000000 9 N 9.178096 11.261176 7.633483 0.000000 10 C 1.321678 1.358174 5.728711 9.946140 0.000000 11 C 2.204004 1.321411 5.667084 11.340681 2.086281 12 C 2.432036 3.602658 3.376790 10.053720 3.471245 13 C 3.301931 4.417506 2.973569 10.018734 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939653 3.172839 10.364799 6.787841 16 C 4.703152 6.428538 1.304543 8.894709 5.976567 17 C 6.014602 8.032207 2.306601 7.760988 7.330989 18 C 5.229346 7.360738 1.378566 6.863255 6.534625 19 C 8.242621 10.384653 6.487646 1.162970 9.095898 20 C 5.618661 7.859349 2.462813 5.393771 6.839222 21 C 6.527132 8.782891 3.732500 4.832395 7.702828 22 C 7.254022 9.505569 4.877741 3.510052 8.320547 23 C 7.185702 9.394244 5.090325 2.592351 8.158683 24 C 6.367279 8.532864 4.251915 3.511815 7.342892 25 C 5.532808 7.727683 2.870873 4.834555 6.643194 26 C 4.040208 4.387073 4.430798 11.355583 4.673310 27 C 4.418578 4.497354 5.187961 11.523990 4.802062 28 C 5.508294 5.082048 6.537529 12.838382 5.656894 29 C 6.200718 5.544837 7.212198 13.928792 6.332897 30 C 5.937977 5.451314 6.692971 13.799928 6.235290 31 C 4.926510 4.892772 5.367634 12.579614 5.455448 32 H 2.100652 2.150704 6.345851 9.643970 1.081798 33 H 3.232811 2.148434 6.164838 12.287112 3.146260 34 H 3.236933 5.018469 1.923270 8.170295 4.374833 35 H 5.085783 6.138597 3.322419 10.949544 6.146257 36 H 6.883033 8.920794 3.350368 7.716594 8.183137 37 H 6.890707 9.102505 4.073076 5.635882 8.091127 38 H 8.082433 10.314771 5.836245 3.491381 9.116770 39 H 6.632134 8.682489 4.892002 3.495051 7.487249 40 H 5.126898 7.214458 2.524154 5.648954 6.214583 41 H 4.205608 4.556740 4.930911 10.716225 4.600310 42 H 7.149748 6.273191 8.285408 14.930587 7.160707 43 H 6.734069 6.123857 7.453805 14.712528 7.004701 44 H 3.259350 3.960018 4.091306 10.986339 4.117526 45 H 2.515495 4.185657 2.765589 9.230687 3.745528 46 H 5.641777 6.968412 2.991348 9.638846 6.671274 47 H 6.638332 7.928671 3.469659 10.542125 7.746928 48 H 6.090842 6.953592 4.180229 11.327963 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211722 4.789064 4.819099 3.915589 4.673558 18 C 6.672464 4.387700 4.272788 3.671321 4.347500 19 C 10.377988 8.975818 8.934453 8.921989 9.263423 20 C 7.387296 5.369406 5.286381 4.934339 5.478751 21 C 8.374884 6.411882 6.531465 6.147077 6.769752 22 C 9.255028 7.492879 7.598790 7.345468 7.885335 23 C 9.259120 7.685859 7.634345 7.544825 7.934192 24 C 8.374620 6.841805 6.603046 6.599906 6.872073 25 C 7.397471 5.642486 5.347179 5.237729 5.561894 26 C 3.316203 2.517892 1.524982 2.537842 2.998740 27 C 3.735576 3.585939 2.534092 3.623081 3.665551 28 C 4.403946 4.727779 3.809470 4.770808 4.657945 29 C 4.715028 5.087901 4.353908 5.125971 5.096594 30 C 4.383784 4.399085 3.851565 4.424420 4.637559 31 C 3.688585 3.113801 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221272 6.632457 7.638488 33 H 1.081084 2.861278 3.589966 4.875660 5.919139 34 H 4.381103 2.658089 1.923804 2.480358 3.077307 35 H 4.916028 2.739054 2.169165 1.093557 2.154789 36 H 8.130256 5.747206 5.878397 4.951789 5.672672 37 H 8.615755 6.563344 6.822461 6.313258 7.047950 38 H 10.091262 8.353751 8.560446 8.276652 8.864356 39 H 8.625416 7.299641 6.944822 7.075912 7.213844 40 H 6.849668 5.155476 4.630781 4.613402 4.789706 41 H 4.018589 3.824973 2.724822 3.863038 3.818562 42 H 5.547996 6.136045 5.437770 6.176811 6.060453 43 H 5.032410 5.080072 4.700886 5.099367 5.350148 44 H 2.725437 1.091295 2.189206 2.816845 4.227860 45 H 3.301899 1.091380 2.177689 2.730021 4.176176 46 H 6.076314 4.224449 2.785716 2.169520 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880676 4.241902 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865362 6.248317 5.759071 10.299707 6.767792 27 C 4.873462 7.239192 6.556105 10.533279 7.373755 28 C 6.128310 8.532101 7.909046 11.868541 8.753722 29 C 6.579229 8.992132 8.556430 12.919285 9.552185 30 C 5.874461 8.221718 7.968681 12.739380 9.100330 31 C 4.532894 6.859824 6.616177 11.498360 7.771877 32 H 6.759478 7.926062 7.041857 8.887199 7.135312 33 H 5.733875 7.630288 7.224154 11.294915 8.086361 34 H 2.436320 4.187178 3.172124 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702928 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742441 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883226 4.633996 2.675818 3.408380 40 H 3.782288 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768500 6.907815 42 H 7.643536 10.058873 9.632881 13.936942 10.622503 43 H 6.519901 8.782623 8.670869 13.633831 9.877281 44 H 3.386212 5.145615 5.014313 9.892355 6.135852 45 H 2.552529 3.923286 3.538357 8.138918 4.486220 46 H 2.767249 4.799252 4.189991 8.574633 5.085819 47 H 2.690992 4.482876 4.394826 9.432153 5.580346 48 H 3.436270 5.707383 5.404082 10.242603 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040292 9.082596 9.038866 7.930659 6.719317 27 C 8.705466 9.614343 9.370982 8.149454 7.063856 28 C 10.088787 10.997926 10.730240 9.486772 8.425432 29 C 10.851018 11.859843 11.718469 10.529491 9.386773 30 C 10.333759 11.442483 11.463916 10.369444 9.137864 31 C 8.979626 10.112091 10.194819 9.152684 7.889555 32 H 7.905842 8.355957 8.091701 7.332451 6.823974 33 H 9.102243 10.066482 10.126408 9.223686 8.166985 34 H 5.112891 6.007116 5.854243 4.737407 3.545489 35 H 6.804305 8.074508 8.404141 7.546732 6.171445 36 H 2.932484 4.252816 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051274 8.676760 7.403527 6.419220 42 H 11.928307 12.926133 12.755882 11.546298 10.425419 43 H 11.064420 12.225351 12.329757 11.281036 10.016777 44 H 7.100218 8.259278 8.573384 7.796339 6.559605 45 H 5.426194 6.528692 6.830058 6.111409 4.920032 46 H 6.442882 7.429728 7.308389 6.150478 4.920326 47 H 6.778488 7.934066 8.088429 7.122533 5.810875 48 H 7.832890 8.935627 8.935814 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645112 5.637792 6.466811 7.232414 7.238887 33 H 3.156638 3.668881 4.082650 4.086053 3.621162 34 H 3.196446 3.611174 4.996441 5.879390 5.636559 35 H 2.764375 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315330 9.603056 10.032400 9.217268 37 H 8.342473 9.148845 10.519216 11.167777 10.526092 38 H 10.060714 10.637997 12.023836 12.856384 12.392933 39 H 8.154361 8.188489 9.471603 10.606727 10.588466 40 H 5.900470 6.128606 7.467401 8.477626 8.320645 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988568 4.928007 4.985130 4.051202 45 H 3.462575 4.491584 5.717453 6.140467 5.434908 46 H 3.324002 3.654300 4.734721 5.439766 5.222877 47 H 4.008388 4.727613 5.639645 5.960346 5.406273 48 H 2.666762 3.192209 3.928299 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495147 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435995 5.005971 4.958753 0.000000 35 H 2.832798 7.123842 4.789509 3.483055 0.000000 36 H 7.857476 8.728020 8.554338 5.229406 5.206396 37 H 9.148612 8.359689 9.279002 5.640855 6.817413 38 H 11.046499 9.108854 10.906899 7.030399 8.943285 39 H 9.448902 7.389589 9.498283 5.025223 8.085040 40 H 7.131761 6.464433 7.579303 2.761443 5.629923 41 H 3.369445 5.293471 4.221908 3.170549 4.522595 42 H 3.390731 8.017033 4.853250 6.933335 6.064455 43 H 2.136240 8.028697 4.130993 6.557886 4.576312 44 H 2.806428 5.154480 2.687425 3.641696 2.564510 45 H 4.106440 4.594272 3.791855 2.555327 3.019872 46 H 4.248285 7.414982 6.252139 2.655724 3.062789 47 H 4.428778 8.594208 6.840481 3.887188 2.514402 48 H 3.065557 7.890613 5.742592 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959275 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811201 10.096622 7.340885 5.439276 42 H 11.095208 12.250925 13.927995 11.582125 9.496006 43 H 9.728922 11.173580 13.144596 11.552267 9.241167 44 H 6.036944 7.111099 9.066889 8.311484 6.116860 45 H 4.829002 5.526243 7.346999 6.683728 4.608241 46 H 5.810311 6.879195 8.455292 6.376671 4.040563 47 H 5.373039 6.965501 8.863767 7.540653 5.153434 48 H 6.703480 8.112984 9.925170 8.087686 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985230 4.530365 0.000000 45 H 4.567431 7.199676 6.085399 1.772527 0.000000 46 H 3.495125 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874105 5.985673 4.912786 4.822191 48 H 3.556633 5.132397 4.544120 4.416970 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584125171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000016 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2612. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000033 -0.000000031 -0.000000295 2 9 0.000000262 0.000000518 0.000000380 3 9 0.000000262 0.000000877 0.000000195 4 8 0.000000127 0.000000088 0.000000069 5 7 0.000000086 -0.000000110 0.000000539 6 7 0.000000034 0.000000083 0.000000427 7 7 0.000000435 0.000000035 0.000000987 8 7 -0.000000148 -0.000000056 -0.000000245 9 7 -0.000000462 -0.000001272 -0.000000682 10 6 0.000000237 -0.000000140 0.000000658 11 6 0.000000135 0.000000093 0.000000676 12 6 -0.000000016 0.000000049 0.000000306 13 6 0.000000003 0.000000254 0.000000021 14 6 0.000000039 0.000000343 -0.000000116 15 6 0.000000058 0.000000387 -0.000000316 16 6 0.000000018 -0.000000058 -0.000000128 17 6 -0.000000182 -0.000000372 -0.000000210 18 6 -0.000000110 -0.000000354 -0.000000483 19 6 -0.000000282 -0.000001184 -0.000000485 20 6 -0.000000160 -0.000000598 -0.000000352 21 6 -0.000000264 -0.000000810 -0.000000335 22 6 -0.000000347 -0.000000959 -0.000000456 23 6 -0.000000323 -0.000000931 -0.000000571 24 6 -0.000000249 -0.000000710 -0.000000501 25 6 -0.000000192 -0.000000504 -0.000000432 26 6 0.000000020 0.000000531 0.000000174 27 6 0.000000125 0.000000618 0.000000183 28 6 0.000000238 0.000000783 0.000000316 29 6 0.000000257 0.000000973 0.000000317 30 6 0.000000278 0.000000871 0.000000353 31 6 0.000000232 0.000000592 0.000000429 32 1 0.000000074 -0.000000251 0.000000707 33 1 0.000000184 0.000000349 0.000000645 34 1 -0.000000018 0.000000005 -0.000000031 35 1 0.000000023 0.000000351 -0.000000035 36 1 -0.000000199 -0.000000488 -0.000000363 37 1 -0.000000259 -0.000000838 -0.000000353 38 1 -0.000000348 -0.000001173 -0.000000473 39 1 -0.000000261 -0.000000677 -0.000000532 40 1 -0.000000171 -0.000000345 -0.000000399 41 1 0.000000123 0.000000475 0.000000058 42 1 0.000000324 0.000001136 0.000000396 43 1 0.000000301 0.000000981 0.000000451 44 1 0.000000100 0.000000203 0.000000369 45 1 0.000000056 -0.000000162 0.000000218 46 1 -0.000000048 0.000000359 -0.000000397 47 1 -0.000000026 0.000000445 -0.000000437 48 1 0.000000068 0.000000624 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000446 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 0.000000052 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= -2.14D-11 DEPred=-1.04D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.27626928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.146881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977254 6.694373 2 9 0 -2.005378 10.811605 2.790463 3 9 0 2.380427 9.362863 -0.051222 4 8 0 1.084754 8.431536 4.468650 5 7 0 1.112907 11.207000 5.095356 6 7 0 2.111512 10.935108 5.962667 7 7 0 2.702803 12.624618 4.577924 8 7 0 -0.487055 7.380680 6.491406 9 7 0 3.763376 4.203119 11.978391 10 6 0 3.037975 11.809903 5.611623 11 6 0 1.483571 12.211746 4.279361 12 6 0 -0.111181 10.438717 5.109420 13 6 0 -0.054420 9.196623 4.176823 14 6 0 -1.350909 8.340590 4.375885 15 6 0 -1.363107 7.114366 3.453562 16 6 0 -1.472199 7.893357 5.806945 17 6 0 -2.182723 7.278570 8.051758 18 6 0 -0.862545 7.032628 7.771372 19 6 0 2.980400 4.686036 11.266886 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109184 6.369116 10.064293 22 6 0 0.820813 5.793648 10.914435 23 6 0 2.016788 5.278594 10.393126 24 6 0 2.266422 5.349690 9.015732 25 6 0 1.326845 5.924533 8.174055 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293446 1.967004 28 6 0 1.293241 9.720935 0.652484 29 6 0 0.324966 10.502235 0.040647 30 6 0 -0.793888 10.863893 0.784487 31 6 0 -0.902681 10.436142 2.097900 32 1 0 3.987959 11.865136 6.126177 33 1 0 0.841903 12.607211 3.504369 34 1 0 0.914042 7.995909 5.326341 35 1 0 -2.211647 8.972415 4.139676 36 1 0 -2.732897 7.070638 8.958193 37 1 0 -1.018907 6.784554 10.485368 38 1 0 0.632229 5.747673 11.981603 39 1 0 3.191815 4.952202 8.612745 40 1 0 1.515711 5.973331 7.107556 41 1 0 1.958474 8.684679 2.413068 42 1 0 0.446199 10.817708 -0.989491 43 1 0 -1.583712 11.472966 0.358729 44 1 0 -0.939516 11.090530 4.826708 45 1 0 -0.259681 10.114539 6.140908 46 1 0 -0.479550 6.497710 3.633358 47 1 0 -2.255036 6.509368 3.635959 48 1 0 -1.366246 7.421431 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246169 4.793264 0.000000 5 N 5.441761 3.897764 5.612015 2.845480 0.000000 6 N 5.920258 5.198741 6.221826 3.090986 1.350321 7 N 7.628554 5.352475 5.672033 4.495771 2.192064 8 N 2.556261 5.270059 7.413332 2.768831 4.376021 9 N 9.350310 12.703095 13.162336 9.025007 10.171308 10 C 7.203497 5.864380 6.203885 4.066304 2.082285 11 C 6.599083 4.043510 5.260649 3.805900 1.346386 12 C 4.088018 3.017381 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881852 1.402940 2.499594 14 C 2.847954 3.007957 5.879387 2.439125 3.847640 15 C 3.716404 3.810746 5.599401 2.959284 5.057251 16 C 1.738193 4.230793 7.163818 2.935758 4.262553 17 C 1.715143 6.339953 9.530209 4.984415 5.918956 18 C 2.543650 6.355799 8.782929 4.081285 5.337495 19 C 8.190297 11.585781 12.261005 7.989885 9.170512 20 C 3.983503 7.641126 9.482815 4.759613 6.048882 21 C 4.700519 8.731544 10.839019 6.081964 7.041943 22 C 6.074957 9.958220 11.636894 6.969667 7.953073 23 C 6.765799 10.227047 11.220423 6.775629 8.001835 24 C 6.297189 9.318517 9.916058 5.618725 7.141990 25 C 4.981781 7.998140 8.977044 4.480368 6.117893 26 C 5.265520 2.375785 3.626384 2.357952 3.023892 27 C 6.424480 3.625302 2.348207 2.647752 3.667841 28 C 7.594247 4.079387 1.343648 4.033502 4.688286 29 C 7.840134 3.617693 2.351920 4.946947 5.164071 30 C 6.926087 2.344010 3.609401 4.797782 4.726223 31 C 5.605755 1.355196 4.068102 3.686298 3.693448 32 H 7.985871 6.939524 6.856077 4.792244 3.124366 33 H 6.789755 3.441056 5.053224 4.292444 2.136650 34 H 4.112710 4.783495 5.739079 0.977009 3.225524 35 H 2.843150 2.290315 6.229223 3.356640 4.118173 36 H 2.449579 7.250173 10.609898 6.048347 6.842603 37 H 4.424842 8.740814 11.367624 6.583224 7.290740 38 H 6.772132 10.820232 12.685215 7.990767 8.800892 39 H 7.122529 9.759220 9.755849 5.806806 7.471036 40 H 4.925248 7.378634 7.967732 3.632123 5.621609 41 H 6.562392 4.514240 2.590502 2.247863 3.777798 42 H 8.873687 4.505366 2.595797 5.991066 6.133629 43 H 7.366597 2.555099 4.509434 5.767361 5.456933 44 H 4.157033 2.315200 6.148256 3.360971 2.073204 45 H 3.491412 3.841723 6.773305 2.726986 2.042216 46 H 4.211114 4.652774 5.474002 2.623822 5.181773 47 H 3.465807 4.391632 6.574591 3.942372 5.961595 48 H 4.611164 3.471374 4.882538 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434645 6.429268 0.000000 9 N 9.178087 11.261145 7.633483 0.000000 10 C 1.321678 1.358174 5.728688 9.946110 0.000000 11 C 2.204004 1.321411 5.667072 11.340665 2.086282 12 C 2.432036 3.602659 3.376797 10.053738 3.471245 13 C 3.301943 4.417500 2.973570 10.018739 4.295438 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741659 6.939646 3.172836 10.364792 6.787843 16 C 4.703135 6.428527 1.304543 8.894709 5.976550 17 C 6.014567 8.032192 2.306601 7.760989 7.330956 18 C 5.229319 7.360717 1.378566 6.863256 6.534594 19 C 8.242609 10.384621 6.487647 1.162970 9.095867 20 C 5.618638 7.859324 2.462813 5.393771 6.839189 21 C 6.527106 8.782871 3.732501 4.832395 7.702794 22 C 7.254000 9.505546 4.877742 3.510052 8.320513 23 C 7.185686 9.394214 5.090325 2.592351 8.158651 24 C 6.367268 8.532827 4.251915 3.511816 7.342860 25 C 5.532793 7.727649 2.870872 4.834555 6.643162 26 C 4.040237 4.387080 4.430797 11.355585 4.673335 27 C 4.418620 4.497353 5.187959 11.523990 4.802096 28 C 5.508342 5.082058 6.537527 12.838382 5.656938 29 C 6.200761 5.544862 7.212197 13.928793 6.332944 30 C 5.938011 5.451345 6.692970 13.799930 6.235331 31 C 4.926535 4.892796 5.367633 12.579617 5.455478 32 H 2.100652 2.150704 6.345824 9.643928 1.081798 33 H 3.232811 2.148434 6.164831 12.287100 3.146260 34 H 3.236933 5.018440 1.923267 8.170296 4.374817 35 H 5.085780 6.138604 3.322419 10.949545 6.146259 36 H 6.882994 8.920778 3.350368 7.716595 8.183100 37 H 6.890678 9.102493 4.073078 5.635881 8.091095 38 H 8.082410 10.314752 5.836246 3.491381 9.116737 39 H 6.632129 8.682446 4.892001 3.495051 7.487220 40 H 5.126888 7.214418 2.524152 5.648955 6.214553 41 H 4.205651 4.556725 4.930910 10.716225 4.600337 42 H 7.149793 6.273220 8.285406 14.930587 7.160758 43 H 6.734099 6.123896 7.453804 14.712531 7.004742 44 H 3.259345 3.960026 4.091324 10.986365 4.117526 45 H 2.515484 4.185657 2.765598 9.230715 3.745522 46 H 5.641789 6.968398 2.991343 9.638836 6.671275 47 H 6.638334 7.928665 3.469657 10.542117 7.746927 48 H 6.090857 6.953589 4.180227 11.327956 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672455 4.387707 4.272788 3.671321 4.347497 19 C 10.377973 8.975834 8.934457 8.921990 9.263416 20 C 7.387284 5.369417 5.286383 4.934339 5.478747 21 C 8.374881 6.411897 6.531470 6.147079 6.769748 22 C 9.255022 7.492895 7.598795 7.345469 7.885330 23 C 9.259105 7.685874 7.634348 7.544825 7.934186 24 C 8.374597 6.841817 6.603048 6.599905 6.872067 25 C 7.397449 5.642496 5.347180 5.237728 5.561889 26 C 3.316195 2.517891 1.524981 2.537841 2.998737 27 C 3.735553 3.585940 2.534092 3.623080 3.665549 28 C 4.403930 4.727779 3.809470 4.770807 4.657942 29 C 4.715027 5.087899 4.353907 5.125969 5.096591 30 C 4.383797 4.399081 3.851564 4.424418 4.637556 31 C 3.688596 3.113797 2.564736 3.127533 3.617182 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861280 3.589944 4.875656 5.919121 34 H 4.381074 2.658091 1.923804 2.480357 3.077308 35 H 4.916037 2.739052 2.169165 1.093557 2.154789 36 H 8.130257 5.747208 5.878397 4.951789 5.672671 37 H 8.615761 6.563360 6.822467 6.313260 7.047947 38 H 10.091261 8.353768 8.560452 8.276654 8.864350 39 H 8.625386 7.299652 6.944822 7.075910 7.213837 40 H 6.849638 5.155482 4.630779 4.613399 4.789700 41 H 4.018555 3.824976 2.724824 3.863038 3.818562 42 H 5.547998 6.136043 5.437770 6.176809 6.060449 43 H 5.032432 5.080067 4.700884 5.099364 5.350145 44 H 2.725448 1.091295 2.189207 2.816852 4.227865 45 H 3.301903 1.091380 2.177689 2.730014 4.176172 46 H 6.076296 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764459 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128308 8.532099 7.909044 11.868540 8.753721 29 C 6.579228 8.992130 8.556428 12.919286 9.552184 30 C 5.874459 8.221717 7.968680 12.739382 9.100331 31 C 4.532893 6.859824 6.616177 11.498362 7.771877 32 H 6.759457 7.926018 7.041816 8.887156 7.135268 33 H 5.733877 7.630303 7.224156 11.294904 8.086358 34 H 2.436317 4.187174 3.172120 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742440 2.729792 4.583559 2.162950 38 H 6.867240 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890205 7.135928 6.276850 9.768499 6.907814 42 H 7.643534 10.058872 9.632879 13.936942 10.622502 43 H 6.519899 8.782622 8.670868 13.633834 9.877282 44 H 3.386227 5.145634 5.014334 9.892380 6.135875 45 H 2.552524 3.923284 3.538366 8.138945 4.486237 46 H 2.767248 4.799250 4.189986 8.574624 5.085812 47 H 2.690992 4.482876 4.394823 9.432145 5.580341 48 H 3.436270 5.707383 5.404079 10.242596 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038867 7.930658 6.719315 27 C 8.705468 9.614344 9.370981 8.149451 7.063852 28 C 10.088788 10.997927 10.730238 9.486768 8.425427 29 C 10.851020 11.859844 11.718468 10.529488 9.386770 30 C 10.333762 11.442486 11.463917 10.369442 9.137861 31 C 8.979629 10.112094 10.194820 9.152683 7.889554 32 H 7.905794 8.355907 8.091656 7.332411 6.823935 33 H 9.102253 10.066487 10.126399 9.223665 8.166965 34 H 5.112889 6.007116 5.854243 4.737406 3.545488 35 H 6.804308 8.074511 8.404142 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403523 6.419216 42 H 11.928309 12.926135 12.755881 11.546294 10.425415 43 H 11.064424 12.225355 12.329759 11.281034 10.016774 44 H 7.100247 8.259306 8.573409 7.796359 6.559623 45 H 5.426214 6.528716 6.830083 6.111432 4.920051 46 H 6.442875 7.429719 7.308380 6.150469 4.920318 47 H 6.778482 7.934059 8.088423 7.122527 5.810870 48 H 7.832886 8.935622 8.935808 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645144 5.637839 6.466871 7.232475 7.238937 33 H 3.156605 3.668822 4.082590 4.086014 3.621150 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764374 4.042398 5.000503 5.057350 4.104269 36 H 7.302353 8.315329 9.603055 10.032398 9.217267 37 H 8.342478 9.148849 10.519219 11.167782 10.526098 38 H 10.060719 10.638000 12.023838 12.856388 12.392939 39 H 8.154359 8.188484 9.471597 10.606722 10.588463 40 H 5.900465 6.128600 7.467394 8.477620 8.320639 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739522 3.988560 4.927995 4.985116 4.051188 45 H 3.462573 4.491587 5.717454 6.140464 5.434901 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406268 48 H 2.666759 3.192206 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495183 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005958 4.958719 0.000000 35 H 2.832796 7.123843 4.789522 3.483054 0.000000 36 H 7.857475 8.727968 8.554358 5.229402 5.206397 37 H 9.148618 8.359639 9.279025 5.640854 6.817417 38 H 11.046505 9.108803 10.906912 7.030398 8.943289 39 H 9.448899 7.389554 9.498250 5.025222 8.085039 40 H 7.131756 6.464400 7.579270 2.761440 5.629921 41 H 3.369445 5.293515 4.221839 3.170552 4.522596 42 H 3.390731 8.017101 4.853213 6.933336 6.064454 43 H 2.136241 8.028746 4.131001 6.557885 4.576310 44 H 2.806416 5.154478 2.687444 3.641701 2.564516 45 H 4.106432 4.594263 3.791865 2.555335 3.019859 46 H 4.248283 7.414988 6.252110 2.655728 3.062789 47 H 4.428774 8.594208 6.840470 3.887190 2.514401 48 H 3.065553 7.890630 5.742569 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301534 4.959276 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811204 10.096623 7.340879 5.439270 42 H 11.095206 12.250929 13.927998 11.582120 9.495999 43 H 9.728920 11.173586 13.144602 11.552264 9.241161 44 H 6.036963 7.111130 9.066920 8.311501 6.116873 45 H 4.828999 5.526261 7.347023 6.683751 4.608256 46 H 5.810309 6.879188 8.455283 6.376662 4.040556 47 H 5.373039 6.965497 8.863760 7.540646 5.153431 48 H 6.703479 8.112981 9.925165 8.087678 5.702436 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985216 4.530351 0.000000 45 H 4.567439 7.199673 6.085389 1.772528 0.000000 46 H 3.495125 6.394538 6.057684 4.767562 4.406540 47 H 4.897051 6.874100 5.985668 4.912791 4.822184 48 H 3.556631 5.132392 4.544115 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586639878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000016 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3509 3361. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000110 -0.000000137 -0.000000135 2 9 0.000000106 0.000000629 0.000000249 3 9 0.000000205 0.000000901 0.000000252 4 8 -0.000000089 0.000000210 -0.000000045 5 7 0.000000180 0.000000184 0.000000477 6 7 0.000000133 -0.000000425 0.000000550 7 7 -0.000000045 0.000000081 0.000000610 8 7 -0.000000039 -0.000000232 -0.000000239 9 7 -0.000000365 -0.000001315 -0.000000595 10 6 0.000000001 -0.000000152 0.000000717 11 6 0.000000243 0.000000237 0.000000695 12 6 0.000000216 0.000000132 0.000000350 13 6 0.000000154 0.000000223 0.000000192 14 6 0.000000013 0.000000172 -0.000000060 15 6 -0.000000035 0.000000465 -0.000000305 16 6 -0.000000067 0.000000089 -0.000000226 17 6 -0.000000118 -0.000000329 -0.000000413 18 6 -0.000000172 -0.000000365 -0.000000133 19 6 -0.000000468 -0.000001080 -0.000000692 20 6 -0.000000246 -0.000000522 -0.000000396 21 6 -0.000000249 -0.000000781 -0.000000453 22 6 -0.000000263 -0.000001015 -0.000000474 23 6 -0.000000299 -0.000000952 -0.000000443 24 6 -0.000000272 -0.000000703 -0.000000475 25 6 -0.000000210 -0.000000542 -0.000000421 26 6 0.000000289 0.000000455 0.000000197 27 6 0.000000177 0.000000547 0.000000163 28 6 0.000000213 0.000000832 0.000000171 29 6 0.000000296 0.000000943 0.000000384 30 6 0.000000247 0.000000876 0.000000401 31 6 0.000000193 0.000000690 0.000000144 32 1 0.000000160 -0.000000287 0.000000741 33 1 0.000000300 0.000000298 0.000000836 34 1 -0.000000008 -0.000000004 -0.000000133 35 1 0.000000118 0.000000318 0.000000016 36 1 -0.000000177 -0.000000496 -0.000000361 37 1 -0.000000252 -0.000000824 -0.000000360 38 1 -0.000000356 -0.000001156 -0.000000488 39 1 -0.000000263 -0.000000671 -0.000000522 40 1 -0.000000161 -0.000000331 -0.000000414 41 1 0.000000111 0.000000466 0.000000119 42 1 0.000000333 0.000001133 0.000000420 43 1 0.000000312 0.000000981 0.000000450 44 1 0.000000171 0.000000119 0.000000456 45 1 0.000000027 -0.000000017 0.000000301 46 1 0.000000012 0.000000354 -0.000000378 47 1 -0.000000005 0.000000411 -0.000000465 48 1 0.000000061 0.000000592 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001315 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000058 Search for a local minimum. Step number 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= 3.87D-11 DEPred=-1.15D-11 R=-3.37D+00 Trust test=-3.37D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.86182876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.212248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977245 6.694370 2 9 0 -2.005370 10.811611 2.790469 3 9 0 2.380433 9.362866 -0.051217 4 8 0 1.084754 8.431522 4.468646 5 7 0 1.112910 11.206998 5.095350 6 7 0 2.111545 10.935090 5.962622 7 7 0 2.702777 12.624645 4.577907 8 7 0 -0.487058 7.380674 6.491407 9 7 0 3.763372 4.203128 11.978402 10 6 0 3.037989 11.809904 5.611574 11 6 0 1.483540 12.211770 4.279371 12 6 0 -0.111171 10.438705 5.109430 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350909 8.340586 4.375886 15 6 0 -1.363110 7.114365 3.453559 16 6 0 -1.472200 7.893351 5.806944 17 6 0 -2.182728 7.278561 8.051755 18 6 0 -0.862549 7.032622 7.771372 19 6 0 2.980396 4.686042 11.266894 20 6 0 0.125101 6.437943 8.682746 21 6 0 -0.109190 6.369116 10.064295 22 6 0 0.820807 5.793651 10.914439 23 6 0 2.016783 5.278597 10.393133 24 6 0 2.266419 5.349689 9.015738 25 6 0 1.326842 5.924529 8.174059 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182090 9.293445 1.967008 28 6 0 1.293247 9.720938 0.652489 29 6 0 0.324975 10.502244 0.040654 30 6 0 -0.793879 10.863902 0.784494 31 6 0 -0.902674 10.436146 2.097906 32 1 0 3.987989 11.865131 6.126099 33 1 0 0.841843 12.607252 3.504412 34 1 0 0.914043 7.995895 5.326336 35 1 0 -2.211644 8.972415 4.139678 36 1 0 -2.732903 7.070627 8.958190 37 1 0 -1.018913 6.784555 10.485368 38 1 0 0.632223 5.747679 11.981607 39 1 0 3.191813 4.952201 8.612753 40 1 0 1.515709 5.973325 7.107560 41 1 0 1.958475 8.684674 2.413070 42 1 0 0.446210 10.817720 -0.989483 43 1 0 -1.583700 11.472979 0.358738 44 1 0 -0.939513 11.090515 4.826731 45 1 0 -0.259656 10.114522 6.140917 46 1 0 -0.479554 6.497708 3.633352 47 1 0 -2.255039 6.509368 3.635956 48 1 0 -1.366250 7.421432 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793260 0.000000 5 N 5.441772 3.897753 5.612004 2.845491 0.000000 6 N 5.920291 5.198730 6.221772 3.090974 1.350321 7 N 7.628564 5.352446 5.672028 4.495800 2.192064 8 N 2.556261 5.270061 7.413334 2.768833 4.376028 9 N 9.350309 12.703092 13.162338 9.025006 10.171309 10 C 7.203525 5.864358 6.203835 4.066310 2.082285 11 C 6.599081 4.043485 5.260672 3.805934 1.346386 12 C 4.088022 3.017388 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499594 14 C 2.847954 3.007961 5.879388 2.439124 3.847642 15 C 3.716402 3.810749 5.599404 2.959280 5.057252 16 C 1.738193 4.230796 7.163819 2.935759 4.262560 17 C 1.715142 6.339955 9.530211 4.984418 5.918967 18 C 2.543650 6.355801 8.782931 4.081288 5.337504 19 C 8.190297 11.585778 12.261006 7.989885 9.170514 20 C 3.983503 7.641126 9.482816 4.759615 6.048889 21 C 4.700519 8.731541 10.839019 6.081966 7.041949 22 C 6.074956 9.958217 11.636895 6.969669 7.953078 23 C 6.765799 10.227045 11.220424 6.775630 8.001839 24 C 6.297189 9.318517 9.916061 5.618725 7.141995 25 C 4.981781 7.998141 8.977048 4.480369 6.117899 26 C 5.265522 2.375786 3.626384 2.357951 3.023884 27 C 6.424482 3.625303 2.348207 2.647750 3.667832 28 C 7.594249 4.079387 1.343648 4.033499 4.688273 29 C 7.840137 3.617692 2.351920 4.946945 5.164055 30 C 6.926090 2.344009 3.609401 4.797781 4.726207 31 C 5.605758 1.355196 4.068102 3.686298 3.693435 32 H 7.985908 6.939502 6.856005 4.792244 3.124365 33 H 6.789737 3.441027 5.053295 4.292490 2.136650 34 H 4.112715 4.783498 5.739076 0.977009 3.225537 35 H 2.843150 2.290318 6.229223 3.356639 4.118171 36 H 2.449579 7.250176 10.609900 6.048350 6.842614 37 H 4.424841 8.740810 11.367623 6.583226 7.290745 38 H 6.772131 10.820228 12.685215 7.990769 8.800895 39 H 7.122529 9.759221 9.755853 5.806806 7.471040 40 H 4.925248 7.378637 7.967736 3.632124 5.621616 41 H 6.562392 4.514240 2.590502 2.247858 3.777793 42 H 8.873690 4.505365 2.595797 5.991064 6.133613 43 H 7.366601 2.555098 4.509434 5.767361 5.456917 44 H 4.157020 2.315212 6.148268 3.360971 2.073202 45 H 3.491429 3.841739 6.773299 2.726980 2.042217 46 H 4.211114 4.652776 5.474002 2.623815 5.181775 47 H 3.465804 4.391638 6.574595 3.942368 5.961597 48 H 4.611162 3.471378 4.882543 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434662 6.429289 0.000000 9 N 9.178096 11.261177 7.633483 0.000000 10 C 1.321678 1.358174 5.728711 9.946141 0.000000 11 C 2.204004 1.321411 5.667084 11.340681 2.086281 12 C 2.432036 3.602658 3.376790 10.053720 3.471244 13 C 3.301931 4.417506 2.973569 10.018734 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939653 3.172839 10.364799 6.787841 16 C 4.703153 6.428538 1.304543 8.894709 5.976568 17 C 6.014604 8.032209 2.306601 7.760988 7.330991 18 C 5.229347 7.360739 1.378566 6.863255 6.534627 19 C 8.242621 10.384654 6.487646 1.162970 9.095899 20 C 5.618663 7.859351 2.462813 5.393771 6.839224 21 C 6.527136 8.782895 3.732501 4.832395 7.702833 22 C 7.254026 9.505573 4.877742 3.510052 8.320551 23 C 7.185702 9.394245 5.090325 2.592351 8.158685 24 C 6.367277 8.532862 4.251915 3.511815 7.342890 25 C 5.532806 7.727681 2.870872 4.834555 6.643192 26 C 4.040207 4.387072 4.430798 11.355583 4.673309 27 C 4.418576 4.497352 5.187960 11.523990 4.802061 28 C 5.508293 5.082047 6.537529 12.838382 5.656892 29 C 6.200717 5.544835 7.212198 13.928792 6.332895 30 C 5.937976 5.451312 6.692972 13.799928 6.235289 31 C 4.926509 4.892771 5.367634 12.579614 5.455446 32 H 2.100652 2.150704 6.345852 9.643971 1.081798 33 H 3.232811 2.148434 6.164838 12.287112 3.146260 34 H 3.236934 5.018470 1.923270 8.170295 4.374834 35 H 5.085783 6.138596 3.322419 10.949544 6.146257 36 H 6.883036 8.920796 3.350368 7.716594 8.183140 37 H 6.890715 9.102512 4.073077 5.635881 8.091134 38 H 8.082439 10.314777 5.836245 3.491381 9.116776 39 H 6.632129 8.682484 4.892001 3.495051 7.487244 40 H 5.126892 7.214453 2.524153 5.648954 6.214577 41 H 4.205606 4.556740 4.930911 10.716225 4.600309 42 H 7.149746 6.273189 8.285408 14.930586 7.160704 43 H 6.734068 6.123855 7.453805 14.712528 7.004699 44 H 3.259350 3.960018 4.091305 10.986337 4.117526 45 H 2.515495 4.185657 2.765589 9.230686 3.745528 46 H 5.641777 6.968412 2.991348 9.638847 6.671274 47 H 6.638332 7.928671 3.469659 10.542126 7.746928 48 H 6.090842 6.953591 4.180230 11.327964 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211723 4.789065 4.819100 3.915589 4.673558 18 C 6.672464 4.387700 4.272788 3.671321 4.347500 19 C 10.377988 8.975817 8.934453 8.921990 9.263423 20 C 7.387296 5.369405 5.286381 4.934339 5.478752 21 C 8.374887 6.411884 6.531466 6.147078 6.769752 22 C 9.255031 7.492880 7.598791 7.345469 7.885335 23 C 9.259121 7.685859 7.634345 7.544825 7.934192 24 C 8.374618 6.841803 6.603045 6.599906 6.872074 25 C 7.397469 5.642484 5.347178 5.237729 5.561895 26 C 3.316202 2.517892 1.524982 2.537842 2.998740 27 C 3.735575 3.585939 2.534092 3.623081 3.665551 28 C 4.403945 4.727780 3.809470 4.770808 4.657945 29 C 4.715027 5.087902 4.353908 5.125971 5.096594 30 C 4.383783 4.399085 3.851566 4.424420 4.637559 31 C 3.688584 3.113801 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221272 6.632457 7.638488 33 H 1.081084 2.861278 3.589966 4.875660 5.919139 34 H 4.381104 2.658089 1.923804 2.480358 3.077307 35 H 4.916028 2.739054 2.169165 1.093557 2.154789 36 H 8.130257 5.747207 5.878398 4.951789 5.672672 37 H 8.615761 6.563347 6.822463 6.313259 7.047949 38 H 10.091266 8.353753 8.560447 8.276653 8.864355 39 H 8.625412 7.299637 6.944820 7.075911 7.213845 40 H 6.849663 5.155471 4.630778 4.613401 4.789707 41 H 4.018589 3.824973 2.724822 3.863038 3.818562 42 H 5.547995 6.136046 5.437770 6.176812 6.060453 43 H 5.032409 5.080072 4.700886 5.099367 5.350149 44 H 2.725436 1.091295 2.189206 2.816845 4.227860 45 H 3.301898 1.091380 2.177689 2.730022 4.176177 46 H 6.076313 4.224449 2.785716 2.169520 1.092367 47 H 6.848967 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299707 6.767792 27 C 4.873462 7.239192 6.556105 10.533278 7.373755 28 C 6.128310 8.532101 7.909045 11.868540 8.753722 29 C 6.579230 8.992132 8.556430 12.919285 9.552185 30 C 5.874462 8.221718 7.968682 12.739380 9.100331 31 C 4.532895 6.859825 6.616178 11.498360 7.771877 32 H 6.759479 7.926065 7.041859 8.887200 7.135314 33 H 5.733874 7.630289 7.224154 11.294915 8.086361 34 H 2.436320 4.187178 3.172124 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940126 37 H 4.829342 2.742440 2.729791 4.583559 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782288 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768499 6.907815 42 H 7.643537 10.058874 9.632881 13.936942 10.622503 43 H 6.519902 8.782624 8.670870 13.633831 9.877282 44 H 3.386212 5.145615 5.014313 9.892354 6.135852 45 H 2.552529 3.923287 3.538358 8.138917 4.486220 46 H 2.767250 4.799252 4.189992 8.574634 5.085819 47 H 2.690992 4.482875 4.394826 9.432153 5.580346 48 H 3.436270 5.707383 5.404082 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082597 9.038866 7.930658 6.719315 27 C 8.705467 9.614344 9.370981 8.149453 7.063854 28 C 10.088787 10.997927 10.730239 9.486771 8.425430 29 C 10.851019 11.859843 11.718469 10.529490 9.386772 30 C 10.333760 11.442484 11.463916 10.369443 9.137863 31 C 8.979627 10.112092 10.194819 9.152683 7.889555 32 H 7.905848 8.355962 8.091703 7.332448 6.823972 33 H 9.102245 10.066484 10.126408 9.223684 8.166983 34 H 5.112892 6.007118 5.854243 4.737406 3.545488 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932484 4.252815 5.275410 5.287548 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676760 7.403525 6.419218 42 H 11.928308 12.926134 12.755881 11.546296 10.425417 43 H 11.064422 12.225352 12.329757 11.281035 10.016776 44 H 7.100220 8.259278 8.573383 7.796336 6.559602 45 H 5.426196 6.528694 6.830057 6.111406 4.920029 46 H 6.442882 7.429728 7.308390 6.150479 4.920327 47 H 6.778487 7.934065 8.088430 7.122534 5.810877 48 H 7.832890 8.935627 8.935815 7.822519 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645111 5.637790 6.466808 7.232411 7.238885 33 H 3.156637 3.668882 4.082650 4.086053 3.621161 34 H 3.196446 3.611173 4.996441 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104271 36 H 7.302354 8.315330 9.603057 10.032400 9.217269 37 H 8.342475 9.148847 10.519218 11.167779 10.526095 38 H 10.060716 10.637998 12.023837 12.856385 12.392935 39 H 8.154359 8.188487 9.471600 10.606725 10.588464 40 H 5.900468 6.128603 7.467398 8.477624 8.320643 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988569 4.928008 4.985131 4.051203 45 H 3.462575 4.491583 5.717453 6.140467 5.434909 46 H 3.324001 3.654300 4.734721 5.439766 5.222877 47 H 4.008389 4.727613 5.639645 5.960346 5.406273 48 H 2.666762 3.192209 3.928299 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495146 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005972 4.958753 0.000000 35 H 2.832798 7.123842 4.789508 3.483055 0.000000 36 H 7.857477 8.728023 8.554339 5.229407 5.206396 37 H 9.148615 8.359697 9.279007 5.640857 6.817413 38 H 11.046501 9.108861 10.906903 7.030400 8.943286 39 H 9.448900 7.389583 9.498279 5.025221 8.085040 40 H 7.131759 6.464427 7.579298 2.761440 5.629922 41 H 3.369445 5.293469 4.221908 3.170548 4.522595 42 H 3.390731 8.017030 4.853250 6.933335 6.064456 43 H 2.136240 8.028695 4.130992 6.557886 4.576313 44 H 2.806429 5.154480 2.687425 3.641696 2.564510 45 H 4.106441 4.594272 3.791855 2.555327 3.019873 46 H 4.248285 7.414981 6.252139 2.655724 3.062789 47 H 4.428779 8.594208 6.840481 3.887188 2.514402 48 H 3.065557 7.890613 5.742592 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313412 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811203 10.096623 7.340882 5.439273 42 H 11.095208 12.250927 13.927996 11.582123 9.496004 43 H 9.728923 11.173582 13.144598 11.552265 9.241165 44 H 6.036944 7.111102 9.066890 8.311481 6.116856 45 H 4.829003 5.526247 7.347001 6.683724 4.608236 46 H 5.810311 6.879194 8.455291 6.376673 4.040565 47 H 5.373038 6.965499 8.863766 7.540655 5.153437 48 H 6.703479 8.112983 9.925170 8.087687 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985231 4.530366 0.000000 45 H 4.567430 7.199676 6.085400 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874106 5.985674 4.912786 4.822191 48 H 3.556634 5.132397 4.544120 4.416970 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584012159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000014 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3109 759. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000039 -0.000000018 -0.000000297 2 9 0.000000287 0.000000500 0.000000402 3 9 0.000000267 0.000000874 0.000000189 4 8 0.000000164 0.000000071 0.000000071 5 7 0.000000056 -0.000000135 0.000000513 6 7 0.000000029 0.000000130 0.000000426 7 7 0.000000464 0.000000041 0.000001018 8 7 -0.000000145 -0.000000058 -0.000000219 9 7 -0.000000470 -0.000001267 -0.000000690 10 6 0.000000277 -0.000000136 0.000000640 11 6 0.000000144 0.000000075 0.000000710 12 6 -0.000000036 0.000000013 0.000000285 13 6 -0.000000006 0.000000273 0.000000014 14 6 0.000000053 0.000000360 -0.000000131 15 6 0.000000071 0.000000381 -0.000000314 16 6 0.000000019 -0.000000077 -0.000000122 17 6 -0.000000170 -0.000000383 -0.000000208 18 6 -0.000000119 -0.000000349 -0.000000487 19 6 -0.000000250 -0.000001202 -0.000000454 20 6 -0.000000164 -0.000000600 -0.000000343 21 6 -0.000000264 -0.000000803 -0.000000350 22 6 -0.000000357 -0.000000952 -0.000000458 23 6 -0.000000341 -0.000000922 -0.000000584 24 6 -0.000000249 -0.000000711 -0.000000517 25 6 -0.000000202 -0.000000503 -0.000000424 26 6 -0.000000018 0.000000540 0.000000185 27 6 0.000000150 0.000000618 0.000000160 28 6 0.000000229 0.000000786 0.000000333 29 6 0.000000261 0.000000975 0.000000309 30 6 0.000000292 0.000000868 0.000000334 31 6 0.000000199 0.000000600 0.000000457 32 1 0.000000068 -0.000000248 0.000000700 33 1 0.000000177 0.000000352 0.000000637 34 1 -0.000000028 -0.000000000 0.000000001 35 1 0.000000007 0.000000365 -0.000000048 36 1 -0.000000189 -0.000000487 -0.000000374 37 1 -0.000000255 -0.000000837 -0.000000353 38 1 -0.000000344 -0.000001173 -0.000000469 39 1 -0.000000259 -0.000000680 -0.000000531 40 1 -0.000000172 -0.000000346 -0.000000404 41 1 0.000000123 0.000000477 0.000000051 42 1 0.000000323 0.000001134 0.000000399 43 1 0.000000301 0.000000978 0.000000456 44 1 0.000000078 0.000000216 0.000000346 45 1 0.000000053 -0.000000178 0.000000218 46 1 -0.000000051 0.000000360 -0.000000398 47 1 -0.000000033 0.000000449 -0.000000431 48 1 0.000000069 0.000000632 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000064 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= -5.00D-12 DEPred=-1.21D-11 R= 4.13D-01 Trust test= 4.13D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.65696446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 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2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 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2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000021 0.000004 NO Predicted change in Energy=-1.349016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977255 6.694373 2 9 0 -2.005378 10.811604 2.790463 3 9 0 2.380427 9.362863 -0.051222 4 8 0 1.084754 8.431536 4.468650 5 7 0 1.112906 11.207000 5.095356 6 7 0 2.111510 10.935109 5.962669 7 7 0 2.702804 12.624617 4.577925 8 7 0 -0.487055 7.380680 6.491406 9 7 0 3.763376 4.203118 11.978391 10 6 0 3.037974 11.809903 5.611626 11 6 0 1.483573 12.211745 4.279361 12 6 0 -0.111182 10.438718 5.109420 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350909 8.340590 4.375885 15 6 0 -1.363107 7.114366 3.453562 16 6 0 -1.472198 7.893357 5.806945 17 6 0 -2.182722 7.278571 8.051758 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980400 4.686035 11.266885 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109183 6.369118 10.064293 22 6 0 0.820814 5.793649 10.914435 23 6 0 2.016788 5.278594 10.393126 24 6 0 2.266422 5.349688 9.015731 25 6 0 1.326845 5.924532 8.174055 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293446 1.967004 28 6 0 1.293240 9.720935 0.652483 29 6 0 0.324965 10.502235 0.040647 30 6 0 -0.793889 10.863892 0.784487 31 6 0 -0.902682 10.436141 2.097900 32 1 0 3.987957 11.865136 6.126182 33 1 0 0.841906 12.607209 3.504367 34 1 0 0.914042 7.995910 5.326341 35 1 0 -2.211647 8.972414 4.139675 36 1 0 -2.732897 7.070638 8.958193 37 1 0 -1.018905 6.784557 10.485368 38 1 0 0.632231 5.747676 11.981603 39 1 0 3.191814 4.952199 8.612744 40 1 0 1.515710 5.973329 7.107555 41 1 0 1.958474 8.684680 2.413067 42 1 0 0.446198 10.817708 -0.989491 43 1 0 -1.583713 11.472965 0.358729 44 1 0 -0.939516 11.090531 4.826706 45 1 0 -0.259683 10.114540 6.140907 46 1 0 -0.479549 6.497710 3.633358 47 1 0 -2.255035 6.509368 3.635959 48 1 0 -1.366245 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246168 4.793265 0.000000 5 N 5.441760 3.897764 5.612016 2.845479 0.000000 6 N 5.920256 5.198741 6.221830 3.090986 1.350321 7 N 7.628554 5.352477 5.672034 4.495770 2.192064 8 N 2.556261 5.270059 7.413332 2.768831 4.376020 9 N 9.350310 12.703095 13.162337 9.025007 10.171309 10 C 7.203496 5.864381 6.203888 4.066303 2.082285 11 C 6.599083 4.043512 5.260649 3.805899 1.346386 12 C 4.088017 3.017380 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881853 1.402940 2.499594 14 C 2.847954 3.007956 5.879387 2.439125 3.847640 15 C 3.716404 3.810745 5.599401 2.959284 5.057251 16 C 1.738193 4.230792 7.163818 2.935758 4.262552 17 C 1.715143 6.339952 9.530209 4.984415 5.918955 18 C 2.543650 6.355798 8.782929 4.081285 5.337494 19 C 8.190297 11.585780 12.261005 7.989885 9.170512 20 C 3.983503 7.641126 9.482815 4.759613 6.048881 21 C 4.700519 8.731543 10.839019 6.081963 7.041941 22 C 6.074957 9.958219 11.636895 6.969666 7.953072 23 C 6.765799 10.227047 11.220423 6.775629 8.001835 24 C 6.297189 9.318517 9.916059 5.618725 7.141991 25 C 4.981781 7.998140 8.977045 4.480369 6.117894 26 C 5.265520 2.375785 3.626384 2.357952 3.023893 27 C 6.424480 3.625302 2.348207 2.647753 3.667842 28 C 7.594247 4.079387 1.343648 4.033503 4.688287 29 C 7.840134 3.617693 2.351920 4.946947 5.164071 30 C 6.926086 2.344010 3.609401 4.797782 4.726224 31 C 5.605754 1.355196 4.068102 3.686298 3.693448 32 H 7.985869 6.939525 6.856081 4.792244 3.124366 33 H 6.789756 3.441058 5.053221 4.292442 2.136650 34 H 4.112710 4.783495 5.739080 0.977009 3.225523 35 H 2.843150 2.290314 6.229222 3.356640 4.118173 36 H 2.449580 7.250172 10.609898 6.048347 6.842602 37 H 4.424842 8.740812 11.367624 6.583223 7.290737 38 H 6.772132 10.820231 12.685214 7.990767 8.800890 39 H 7.122529 9.759220 9.755851 5.806807 7.471038 40 H 4.925248 7.378634 7.967733 3.632124 5.621611 41 H 6.562392 4.514240 2.590502 2.247863 3.777799 42 H 8.873686 4.505366 2.595797 5.991066 6.133630 43 H 7.366597 2.555099 4.509434 5.767361 5.456934 44 H 4.157034 2.315199 6.148255 3.360971 2.073204 45 H 3.491411 3.841721 6.773305 2.726986 2.042216 46 H 4.211114 4.652774 5.474002 2.623822 5.181773 47 H 3.465808 4.391631 6.574591 3.942372 5.961595 48 H 4.611164 3.471374 4.882537 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434644 6.429267 0.000000 9 N 9.178086 11.261143 7.633483 0.000000 10 C 1.321678 1.358174 5.728687 9.946109 0.000000 11 C 2.204004 1.321411 5.667072 11.340665 2.086282 12 C 2.432036 3.602659 3.376797 10.053739 3.471245 13 C 3.301943 4.417500 2.973570 10.018739 4.295438 14 C 4.608444 5.901380 2.478528 10.053491 5.729353 15 C 5.741660 6.939646 3.172836 10.364792 6.787843 16 C 4.703134 6.428526 1.304543 8.894709 5.976549 17 C 6.014565 8.032191 2.306601 7.760989 7.330954 18 C 5.229317 7.360716 1.378566 6.863256 6.534592 19 C 8.242609 10.384620 6.487647 1.162970 9.095865 20 C 5.618636 7.859322 2.462813 5.393771 6.839187 21 C 6.527103 8.782868 3.732501 4.832395 7.702791 22 C 7.253998 9.505543 4.877742 3.510052 8.320510 23 C 7.185685 9.394212 5.090325 2.592351 8.158649 24 C 6.367268 8.532827 4.251915 3.511816 7.342860 25 C 5.532794 7.727648 2.870872 4.834555 6.643162 26 C 4.040238 4.387081 4.430797 11.355586 4.673336 27 C 4.418622 4.497353 5.187959 11.523991 4.802098 28 C 5.508344 5.082060 6.537527 12.838382 5.656941 29 C 6.200764 5.544864 7.212197 13.928793 6.332947 30 C 5.938012 5.451347 6.692970 13.799930 6.235334 31 C 4.926536 4.892798 5.367633 12.579617 5.455479 32 H 2.100653 2.150704 6.345823 9.643926 1.081798 33 H 3.232811 2.148434 6.164831 12.287100 3.146260 34 H 3.236933 5.018438 1.923267 8.170296 4.374816 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882992 8.920777 3.350368 7.716595 8.183098 37 H 6.890674 9.102489 4.073078 5.635881 8.091090 38 H 8.082407 10.314749 5.836246 3.491381 9.116732 39 H 6.632131 8.682447 4.892001 3.495051 7.487221 40 H 5.126890 7.214420 2.524152 5.648955 6.214555 41 H 4.205654 4.556725 4.930910 10.716225 4.600339 42 H 7.149796 6.273222 8.285406 14.930587 7.160762 43 H 6.734100 6.123899 7.453803 14.712531 7.004744 44 H 3.259345 3.960026 4.091325 10.986366 4.117526 45 H 2.515484 4.185657 2.765598 9.230717 3.745522 46 H 5.641789 6.968397 2.991343 9.638835 6.671275 47 H 6.638334 7.928665 3.469657 10.542117 7.746927 48 H 6.090857 6.953590 4.180226 11.327955 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672455 4.387708 4.272788 3.671321 4.347497 19 C 10.377972 8.975835 8.934457 8.921990 9.263416 20 C 7.387284 5.369417 5.286383 4.934339 5.478747 21 C 8.374880 6.411896 6.531469 6.147078 6.769748 22 C 9.255021 7.492895 7.598794 7.345469 7.885330 23 C 9.259105 7.685875 7.634348 7.544825 7.934185 24 C 8.374597 6.841819 6.603049 6.599905 6.872066 25 C 7.397449 5.642498 5.347180 5.237728 5.561888 26 C 3.316195 2.517891 1.524981 2.537841 2.998737 27 C 3.735553 3.585940 2.534092 3.623080 3.665549 28 C 4.403930 4.727779 3.809470 4.770807 4.657942 29 C 4.715028 5.087899 4.353907 5.125968 5.096590 30 C 4.383798 4.399080 3.851564 4.424417 4.637555 31 C 3.688597 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221281 6.632455 7.638494 33 H 1.081084 2.861280 3.589943 4.875656 5.919121 34 H 4.381073 2.658091 1.923805 2.480357 3.077309 35 H 4.916037 2.739051 2.169165 1.093557 2.154789 36 H 8.130256 5.747208 5.878397 4.951789 5.672671 37 H 8.615759 6.563359 6.822466 6.313260 7.047947 38 H 10.091259 8.353768 8.560451 8.276654 8.864350 39 H 8.625387 7.299654 6.944823 7.075910 7.213836 40 H 6.849639 5.155484 4.630781 4.613399 4.789699 41 H 4.018554 3.824976 2.724824 3.863038 3.818562 42 H 5.547999 6.136043 5.437770 6.176809 6.060449 43 H 5.032434 5.080067 4.700884 5.099364 5.350144 44 H 2.725448 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177689 2.730014 4.176172 46 H 6.076295 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712428 3.515193 2.172167 1.093082 48 H 5.880666 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533279 7.373754 28 C 6.128308 8.532099 7.909044 11.868540 8.753721 29 C 6.579227 8.992130 8.556428 12.919286 9.552184 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616177 11.498362 7.771877 32 H 6.759455 7.926015 7.041814 8.887153 7.135266 33 H 5.733877 7.630303 7.224156 11.294904 8.086358 34 H 2.436317 4.187173 3.172120 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583559 2.162950 38 H 6.867240 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890205 7.135929 6.276850 9.768500 6.907814 42 H 7.643534 10.058871 9.632879 13.936942 10.622502 43 H 6.519899 8.782622 8.670868 13.633834 9.877282 44 H 3.386228 5.145635 5.014335 9.892382 6.135877 45 H 2.552524 3.923283 3.538366 8.138947 4.486238 46 H 2.767248 4.799250 4.189986 8.574623 5.085812 47 H 2.690992 4.482876 4.394823 9.432145 5.580341 48 H 3.436270 5.707383 5.404079 10.242596 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038867 7.930659 6.719315 27 C 8.705467 9.614344 9.370981 8.149452 7.063853 28 C 10.088787 10.997927 10.730239 9.486769 8.425428 29 C 10.851020 11.859844 11.718469 10.529489 9.386770 30 C 10.333762 11.442485 11.463918 10.369442 9.137861 31 C 8.979629 10.112094 10.194820 9.152683 7.889554 32 H 7.905789 8.355903 8.091653 7.332410 6.823934 33 H 9.102252 10.066486 10.126398 9.223665 8.166966 34 H 5.112889 6.007115 5.854243 4.737406 3.545488 35 H 6.804307 8.074511 8.404142 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403524 6.419217 42 H 11.928309 12.926134 12.755881 11.546295 10.425415 43 H 11.064423 12.225354 12.329759 11.281035 10.016775 44 H 7.100247 8.259307 8.573411 7.796361 6.559625 45 H 5.426214 6.528716 6.830085 6.111435 4.920054 46 H 6.442875 7.429719 7.308379 6.150468 4.920317 47 H 6.778482 7.934059 8.088422 7.122526 5.810870 48 H 7.832886 8.935622 8.935807 7.822511 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645146 5.637842 6.466875 7.232478 7.238940 33 H 3.156604 3.668819 4.082588 4.086013 3.621150 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603055 10.032398 9.217267 37 H 8.342477 9.148848 10.519219 11.167781 10.526097 38 H 10.060718 10.637999 12.023838 12.856387 12.392938 39 H 8.154360 8.188485 9.471598 10.606723 10.588464 40 H 5.900467 6.128601 7.467395 8.477621 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988559 4.927994 4.985115 4.051186 45 H 3.462573 4.491587 5.717455 6.140464 5.434900 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406267 48 H 2.666759 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495185 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005957 4.958717 0.000000 35 H 2.832796 7.123843 4.789523 3.483054 0.000000 36 H 7.857475 8.727965 8.554358 5.229401 5.206397 37 H 9.148617 8.359633 9.279023 5.640853 6.817417 38 H 11.046504 9.108797 10.906910 7.030398 8.943289 39 H 9.448900 7.389556 9.498251 5.025223 8.085039 40 H 7.131757 6.464402 7.579271 2.761442 5.629921 41 H 3.369445 5.293517 4.221836 3.170553 4.522596 42 H 3.390731 8.017105 4.853212 6.933337 6.064453 43 H 2.136241 8.028749 4.131002 6.557885 4.576310 44 H 2.806415 5.154478 2.687444 3.641702 2.564517 45 H 4.106431 4.594263 3.791865 2.555336 3.019858 46 H 4.248283 7.414988 6.252109 2.655728 3.062789 47 H 4.428773 8.594208 6.840470 3.887190 2.514400 48 H 3.065553 7.890630 5.742569 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313412 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811203 10.096623 7.340881 5.439272 42 H 11.095206 12.250928 13.927998 11.582121 9.496000 43 H 9.728920 11.173585 13.144601 11.552264 9.241162 44 H 6.036964 7.111130 9.066920 8.311504 6.116875 45 H 4.828998 5.526260 7.347023 6.683754 4.608260 46 H 5.810309 6.879189 8.455283 6.376661 4.040555 47 H 5.373039 6.965497 8.863761 7.540645 5.153429 48 H 6.703480 8.112981 9.925165 8.087677 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985214 4.530349 0.000000 45 H 4.567440 7.199673 6.085388 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767562 4.406540 47 H 4.897051 6.874099 5.985667 4.912792 4.822184 48 H 3.556631 5.132391 4.544115 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586727877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000014 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2944 915. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000099 -0.000000151 -0.000000129 2 9 0.000000077 0.000000647 0.000000229 3 9 0.000000196 0.000000905 0.000000261 4 8 -0.000000115 0.000000226 -0.000000054 5 7 0.000000198 0.000000206 0.000000498 6 7 0.000000140 -0.000000479 0.000000557 7 7 -0.000000076 0.000000070 0.000000588 8 7 -0.000000022 -0.000000240 -0.000000251 9 7 -0.000000357 -0.000001319 -0.000000587 10 6 -0.000000033 -0.000000138 0.000000719 11 6 0.000000255 0.000000259 0.000000668 12 6 0.000000228 0.000000162 0.000000370 13 6 0.000000162 0.000000204 0.000000203 14 6 0.000000005 0.000000157 -0.000000052 15 6 -0.000000047 0.000000470 -0.000000307 16 6 -0.000000092 0.000000112 -0.000000234 17 6 -0.000000125 -0.000000320 -0.000000415 18 6 -0.000000176 -0.000000367 -0.000000123 19 6 -0.000000494 -0.000001065 -0.000000718 20 6 -0.000000244 -0.000000520 -0.000000407 21 6 -0.000000249 -0.000000787 -0.000000442 22 6 -0.000000263 -0.000001017 -0.000000469 23 6 -0.000000282 -0.000000961 -0.000000434 24 6 -0.000000269 -0.000000704 -0.000000464 25 6 -0.000000205 -0.000000539 -0.000000426 26 6 0.000000325 0.000000445 0.000000194 27 6 0.000000162 0.000000544 0.000000178 28 6 0.000000222 0.000000833 0.000000149 29 6 0.000000292 0.000000939 0.000000397 30 6 0.000000238 0.000000877 0.000000413 31 6 0.000000219 0.000000690 0.000000109 32 1 0.000000162 -0.000000292 0.000000746 33 1 0.000000304 0.000000295 0.000000846 34 1 -0.000000003 -0.000000000 -0.000000157 35 1 0.000000130 0.000000307 0.000000028 36 1 -0.000000184 -0.000000494 -0.000000360 37 1 -0.000000253 -0.000000827 -0.000000359 38 1 -0.000000359 -0.000001155 -0.000000490 39 1 -0.000000264 -0.000000669 -0.000000524 40 1 -0.000000158 -0.000000332 -0.000000411 41 1 0.000000112 0.000000463 0.000000128 42 1 0.000000334 0.000001135 0.000000420 43 1 0.000000313 0.000000983 0.000000447 44 1 0.000000188 0.000000109 0.000000477 45 1 0.000000030 -0.000000006 0.000000304 46 1 0.000000017 0.000000352 -0.000000376 47 1 -0.000000000 0.000000409 -0.000000470 48 1 0.000000060 0.000000585 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001319 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000070 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= -2.27D-11 DEPred=-1.35D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.57040393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 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-0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.515479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977244 6.694370 2 9 0 -2.005370 10.811612 2.790469 3 9 0 2.380433 9.362865 -0.051216 4 8 0 1.084753 8.431521 4.468645 5 7 0 1.112911 11.206997 5.095349 6 7 0 2.111548 10.935089 5.962619 7 7 0 2.702776 12.624646 4.577905 8 7 0 -0.487058 7.380674 6.491407 9 7 0 3.763372 4.203129 11.978402 10 6 0 3.037990 11.809904 5.611570 11 6 0 1.483539 12.211771 4.279371 12 6 0 -0.111170 10.438705 5.109430 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363111 7.114366 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182728 7.278561 8.051755 18 6 0 -0.862549 7.032621 7.771373 19 6 0 2.980396 4.686043 11.266895 20 6 0 0.125100 6.437943 8.682746 21 6 0 -0.109191 6.369113 10.064295 22 6 0 0.820806 5.793648 10.914439 23 6 0 2.016783 5.278597 10.393133 24 6 0 2.266420 5.349691 9.015739 25 6 0 1.326843 5.924531 8.174060 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182090 9.293444 1.967008 28 6 0 1.293247 9.720938 0.652489 29 6 0 0.324976 10.502244 0.040655 30 6 0 -0.793878 10.863902 0.784494 31 6 0 -0.902674 10.436147 2.097906 32 1 0 3.987991 11.865130 6.126094 33 1 0 0.841841 12.607253 3.504413 34 1 0 0.914043 7.995894 5.326336 35 1 0 -2.211644 8.972415 4.139678 36 1 0 -2.732904 7.070626 8.958190 37 1 0 -1.018915 6.784550 10.485368 38 1 0 0.632221 5.747675 11.981607 39 1 0 3.191814 4.952206 8.612754 40 1 0 1.515710 5.973328 7.107561 41 1 0 1.958475 8.684673 2.413070 42 1 0 0.446211 10.817720 -0.989482 43 1 0 -1.583699 11.472980 0.358738 44 1 0 -0.939513 11.090514 4.826733 45 1 0 -0.259654 10.114522 6.140918 46 1 0 -0.479554 6.497708 3.633352 47 1 0 -2.255040 6.509368 3.635956 48 1 0 -1.366251 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793260 0.000000 5 N 5.441773 3.897753 5.612003 2.845491 0.000000 6 N 5.920293 5.198730 6.221768 3.090974 1.350321 7 N 7.628565 5.352444 5.672026 4.495802 2.192064 8 N 2.556261 5.270062 7.413333 2.768833 4.376029 9 N 9.350309 12.703092 13.162337 9.025006 10.171309 10 C 7.203527 5.864357 6.203832 4.066311 2.082285 11 C 6.599082 4.043484 5.260672 3.805936 1.346386 12 C 4.088022 3.017389 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499594 14 C 2.847954 3.007961 5.879388 2.439124 3.847642 15 C 3.716402 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230797 7.163819 2.935760 4.262561 17 C 1.715142 6.339956 9.530211 4.984418 5.918969 18 C 2.543650 6.355801 8.782930 4.081288 5.337505 19 C 8.190297 11.585778 12.261005 7.989885 9.170514 20 C 3.983503 7.641127 9.482816 4.759615 6.048890 21 C 4.700519 8.731542 10.839019 6.081967 7.041951 22 C 6.074956 9.958218 11.636895 6.969669 7.953080 23 C 6.765799 10.227046 11.220424 6.775630 8.001839 24 C 6.297189 9.318516 9.916059 5.618725 7.141993 25 C 4.981781 7.998140 8.977046 4.480368 6.117898 26 C 5.265523 2.375786 3.626384 2.357951 3.023883 27 C 6.424482 3.625303 2.348207 2.647749 3.667832 28 C 7.594249 4.079387 1.343648 4.033499 4.688273 29 C 7.840138 3.617692 2.351920 4.946944 5.164054 30 C 6.926091 2.344009 3.609401 4.797781 4.726207 31 C 5.605759 1.355196 4.068102 3.686298 3.693434 32 H 7.985911 6.939501 6.856000 4.792244 3.124365 33 H 6.789736 3.441025 5.053298 4.292492 2.136650 34 H 4.112715 4.783499 5.739075 0.977009 3.225537 35 H 2.843151 2.290319 6.229224 3.356639 4.118171 36 H 2.449579 7.250177 10.609900 6.048351 6.842616 37 H 4.424841 8.740812 11.367624 6.583227 7.290749 38 H 6.772131 10.820229 12.685215 7.990770 8.800898 39 H 7.122529 9.759220 9.755852 5.806805 7.471037 40 H 4.925249 7.378636 7.967734 3.632122 5.621613 41 H 6.562392 4.514240 2.590502 2.247858 3.777793 42 H 8.873690 4.505365 2.595797 5.991063 6.133612 43 H 7.366602 2.555098 4.509434 5.767360 5.456916 44 H 4.157020 2.315213 6.148269 3.360971 2.073202 45 H 3.491431 3.841741 6.773299 2.726980 2.042217 46 H 4.211113 4.652777 5.474002 2.623815 5.181775 47 H 3.465803 4.391638 6.574595 3.942367 5.961598 48 H 4.611161 3.471378 4.882543 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434663 6.429290 0.000000 9 N 9.178096 11.261179 7.633483 0.000000 10 C 1.321678 1.358174 5.728713 9.946142 0.000000 11 C 2.204004 1.321411 5.667085 11.340682 2.086281 12 C 2.432036 3.602658 3.376789 10.053718 3.471244 13 C 3.301931 4.417506 2.973569 10.018733 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939653 3.172840 10.364800 6.787841 16 C 4.703154 6.428539 1.304543 8.894709 5.976569 17 C 6.014607 8.032211 2.306601 7.760989 7.330994 18 C 5.229349 7.360741 1.378566 6.863255 6.534629 19 C 8.242622 10.384655 6.487646 1.162970 9.095901 20 C 5.618664 7.859352 2.462813 5.393771 6.839226 21 C 6.527140 8.782899 3.732501 4.832395 7.702837 22 C 7.254029 9.505577 4.877742 3.510052 8.320556 23 C 7.185703 9.394247 5.090325 2.592351 8.158687 24 C 6.367275 8.532862 4.251915 3.511815 7.342890 25 C 5.532804 7.727681 2.870872 4.834555 6.643191 26 C 4.040205 4.387071 4.430798 11.355583 4.673307 27 C 4.418574 4.497352 5.187960 11.523989 4.802059 28 C 5.508290 5.082045 6.537529 12.838381 5.656889 29 C 6.200714 5.544832 7.212198 13.928791 6.332892 30 C 5.937974 5.451309 6.692972 13.799927 6.235286 31 C 4.926508 4.892769 5.367635 12.579614 5.455444 32 H 2.100652 2.150704 6.345854 9.643973 1.081798 33 H 3.232811 2.148434 6.164839 12.287113 3.146260 34 H 3.236934 5.018472 1.923270 8.170295 4.374835 35 H 5.085783 6.138596 3.322419 10.949544 6.146256 36 H 6.883039 8.920798 3.350368 7.716594 8.183143 37 H 6.890720 9.102517 4.073077 5.635881 8.091141 38 H 8.082443 10.314782 5.836246 3.491381 9.116782 39 H 6.632125 8.682482 4.892001 3.495051 7.487242 40 H 5.126888 7.214451 2.524153 5.648954 6.214574 41 H 4.205603 4.556740 4.930910 10.716224 4.600307 42 H 7.149743 6.273186 8.285408 14.930586 7.160701 43 H 6.734066 6.123852 7.453806 14.712528 7.004696 44 H 3.259350 3.960018 4.091304 10.986336 4.117526 45 H 2.515495 4.185657 2.765588 9.230683 3.745528 46 H 5.641777 6.968412 2.991349 9.638848 6.671273 47 H 6.638332 7.928671 3.469659 10.542126 7.746928 48 H 6.090841 6.953591 4.180230 11.327964 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673558 18 C 6.672465 4.387700 4.272788 3.671321 4.347500 19 C 10.377989 8.975816 8.934452 8.921990 9.263424 20 C 7.387297 5.369405 5.286381 4.934339 5.478752 21 C 8.374890 6.411884 6.531467 6.147078 6.769752 22 C 9.255033 7.492880 7.598791 7.345469 7.885335 23 C 9.259121 7.685858 7.634344 7.544826 7.934193 24 C 8.374617 6.841801 6.603044 6.599906 6.872075 25 C 7.397468 5.642482 5.347177 5.237729 5.561896 26 C 3.316202 2.517893 1.524982 2.537842 2.998740 27 C 3.735576 3.585939 2.534092 3.623081 3.665551 28 C 4.403945 4.727780 3.809470 4.770809 4.657945 29 C 4.715026 5.087902 4.353908 5.125971 5.096594 30 C 4.383782 4.399086 3.851566 4.424421 4.637559 31 C 3.688583 3.113802 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221271 6.632457 7.638488 33 H 1.081084 2.861278 3.589967 4.875660 5.919139 34 H 4.381105 2.658089 1.923804 2.480358 3.077307 35 H 4.916027 2.739054 2.169165 1.093557 2.154789 36 H 8.130258 5.747207 5.878398 4.951789 5.672671 37 H 8.615764 6.563349 6.822464 6.313259 7.047949 38 H 10.091269 8.353754 8.560448 8.276653 8.864355 39 H 8.625410 7.299634 6.944818 7.075911 7.213846 40 H 6.849661 5.155468 4.630776 4.613401 4.789709 41 H 4.018590 3.824972 2.724822 3.863038 3.818562 42 H 5.547994 6.136046 5.437770 6.176812 6.060454 43 H 5.032407 5.080073 4.700886 5.099368 5.350149 44 H 2.725436 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730023 4.176177 46 H 6.076314 4.224449 2.785716 2.169520 1.092367 47 H 6.848967 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533278 7.373754 28 C 6.128310 8.532101 7.909045 11.868540 8.753722 29 C 6.579230 8.992133 8.556430 12.919285 9.552185 30 C 5.874462 8.221719 7.968682 12.739380 9.100331 31 C 4.532895 6.859826 6.616178 11.498360 7.771877 32 H 6.759481 7.926069 7.041862 8.887203 7.135317 33 H 5.733874 7.630289 7.224154 11.294915 8.086362 34 H 2.436320 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768499 6.907814 42 H 7.643537 10.058874 9.632881 13.936941 10.622503 43 H 6.519902 8.782625 8.670870 13.633831 9.877282 44 H 3.386211 5.145614 5.014311 9.892352 6.135850 45 H 2.552530 3.923288 3.538357 8.138915 4.486219 46 H 2.767250 4.799252 4.189992 8.574635 5.085820 47 H 2.690992 4.482875 4.394826 9.432154 5.580346 48 H 3.436271 5.707383 5.404082 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930657 6.719315 27 C 8.705468 9.614344 9.370981 8.149452 7.063853 28 C 10.088788 10.997927 10.730239 9.486770 8.425429 29 C 10.851020 11.859844 11.718468 10.529489 9.386771 30 C 10.333761 11.442484 11.463916 10.369442 9.137862 31 C 8.979628 10.112093 10.194819 9.152682 7.889554 32 H 7.905854 8.355968 8.091705 7.332448 6.823972 33 H 9.102247 10.066486 10.126408 9.223684 8.166982 34 H 5.112893 6.007118 5.854243 4.737405 3.545487 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403524 6.419217 42 H 11.928309 12.926134 12.755881 11.546296 10.425417 43 H 11.064423 12.225353 12.329757 11.281034 10.016775 44 H 7.100219 8.259278 8.573381 7.796334 6.559599 45 H 5.426196 6.528693 6.830055 6.111403 4.920026 46 H 6.442882 7.429728 7.308391 6.150480 4.920328 47 H 6.778486 7.934065 8.088430 7.122535 5.810878 48 H 7.832890 8.935627 8.935815 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645109 5.637787 6.466804 7.232407 7.238882 33 H 3.156638 3.668884 4.082653 4.086054 3.621161 34 H 3.196446 3.611173 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032400 9.217269 37 H 8.342476 9.148848 10.519219 11.167781 10.526096 38 H 10.060717 10.637999 12.023838 12.856386 12.392936 39 H 8.154358 8.188485 9.471599 10.606723 10.588463 40 H 5.900466 6.128601 7.467397 8.477623 8.320642 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739531 3.988569 4.928009 4.985132 4.051204 45 H 3.462575 4.491583 5.717452 6.140467 5.434910 46 H 3.324001 3.654299 4.734720 5.439766 5.222877 47 H 4.008389 4.727614 5.639645 5.960347 5.406274 48 H 2.666762 3.192210 3.928299 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495144 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005973 4.958755 0.000000 35 H 2.832799 7.123842 4.789507 3.483055 0.000000 36 H 7.857478 8.728027 8.554339 5.229407 5.206396 37 H 9.148616 8.359705 9.279009 5.640859 6.817414 38 H 11.046502 9.108868 10.906905 7.030401 8.943286 39 H 9.448899 7.389581 9.498278 5.025219 8.085039 40 H 7.131758 6.464424 7.579296 2.761437 5.629922 41 H 3.369445 5.293466 4.221911 3.170548 4.522595 42 H 3.390731 8.017025 4.853251 6.933335 6.064457 43 H 2.136240 8.028692 4.130991 6.557886 4.576314 44 H 2.806430 5.154480 2.687424 3.641696 2.564509 45 H 4.106442 4.594272 3.791854 2.555326 3.019874 46 H 4.248285 7.414981 6.252140 2.655724 3.062789 47 H 4.428779 8.594208 6.840481 3.887188 2.514403 48 H 3.065557 7.890612 5.742592 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811203 10.096623 7.340880 5.439271 42 H 11.095209 12.250928 13.927997 11.582122 9.496002 43 H 9.728923 11.173584 13.144599 11.552264 9.241164 44 H 6.036943 7.111102 9.066890 8.311477 6.116853 45 H 4.829004 5.526249 7.347002 6.683720 4.608231 46 H 5.810311 6.879194 8.455292 6.376674 4.040567 47 H 5.373038 6.965499 8.863765 7.540656 5.153439 48 H 6.703479 8.112983 9.925170 8.087689 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985233 4.530368 0.000000 45 H 4.567429 7.199677 6.085401 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874106 5.985675 4.912786 4.822192 48 H 3.556634 5.132397 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583850138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000014 -0.000005 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000042 -0.000000003 -0.000000308 2 9 0.000000319 0.000000481 0.000000423 3 9 0.000000276 0.000000870 0.000000180 4 8 0.000000194 0.000000053 0.000000081 5 7 0.000000042 -0.000000148 0.000000490 6 7 0.000000025 0.000000177 0.000000427 7 7 0.000000486 0.000000045 0.000001043 8 7 -0.000000158 -0.000000051 -0.000000206 9 7 -0.000000479 -0.000001263 -0.000000698 10 6 0.000000314 -0.000000145 0.000000635 11 6 0.000000135 0.000000059 0.000000727 12 6 -0.000000056 -0.000000017 0.000000266 13 6 -0.000000018 0.000000289 0.000000002 14 6 0.000000062 0.000000376 -0.000000139 15 6 0.000000082 0.000000375 -0.000000313 16 6 0.000000031 -0.000000096 -0.000000115 17 6 -0.000000163 -0.000000392 -0.000000204 18 6 -0.000000112 -0.000000349 -0.000000500 19 6 -0.000000222 -0.000001218 -0.000000426 20 6 -0.000000162 -0.000000603 -0.000000336 21 6 -0.000000263 -0.000000800 -0.000000359 22 6 -0.000000362 -0.000000947 -0.000000460 23 6 -0.000000356 -0.000000914 -0.000000598 24 6 -0.000000252 -0.000000710 -0.000000528 25 6 -0.000000209 -0.000000503 -0.000000418 26 6 -0.000000056 0.000000551 0.000000187 27 6 0.000000163 0.000000621 0.000000147 28 6 0.000000223 0.000000785 0.000000354 29 6 0.000000263 0.000000979 0.000000297 30 6 0.000000300 0.000000867 0.000000325 31 6 0.000000174 0.000000598 0.000000492 32 1 0.000000067 -0.000000245 0.000000697 33 1 0.000000173 0.000000354 0.000000629 34 1 -0.000000033 -0.000000002 0.000000025 35 1 -0.000000005 0.000000376 -0.000000059 36 1 -0.000000187 -0.000000488 -0.000000375 37 1 -0.000000254 -0.000000835 -0.000000353 38 1 -0.000000341 -0.000001174 -0.000000467 39 1 -0.000000258 -0.000000683 -0.000000530 40 1 -0.000000173 -0.000000348 -0.000000406 41 1 0.000000121 0.000000480 0.000000042 42 1 0.000000322 0.000001133 0.000000398 43 1 0.000000300 0.000000977 0.000000459 44 1 0.000000062 0.000000226 0.000000326 45 1 0.000000052 -0.000000191 0.000000213 46 1 -0.000000056 0.000000361 -0.000000399 47 1 -0.000000038 0.000000452 -0.000000427 48 1 0.000000071 0.000000639 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000077 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= 7.19D-11 DEPred=-1.52D-11 R=-4.74D+00 Trust test=-4.74D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.61249677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368437D-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 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 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 0.000174 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.697136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977255 6.694373 2 9 0 -2.005378 10.811603 2.790463 3 9 0 2.380426 9.362864 -0.051223 4 8 0 1.084754 8.431537 4.468650 5 7 0 1.112906 11.207000 5.095357 6 7 0 2.111508 10.935110 5.962672 7 7 0 2.702805 12.624616 4.577927 8 7 0 -0.487055 7.380681 6.491406 9 7 0 3.763376 4.203117 11.978391 10 6 0 3.037973 11.809903 5.611629 11 6 0 1.483574 12.211744 4.279361 12 6 0 -0.111182 10.438718 5.109419 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350908 8.340590 4.375885 15 6 0 -1.363106 7.114366 3.453562 16 6 0 -1.472198 7.893357 5.806944 17 6 0 -2.182722 7.278571 8.051758 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980400 4.686034 11.266885 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109182 6.369119 10.064293 22 6 0 0.820814 5.793650 10.914434 23 6 0 2.016788 5.278594 10.393125 24 6 0 2.266421 5.349686 9.015731 25 6 0 1.326844 5.924530 8.174054 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293447 1.967004 28 6 0 1.293240 9.720935 0.652483 29 6 0 0.324964 10.502235 0.040646 30 6 0 -0.793890 10.863892 0.784486 31 6 0 -0.902682 10.436141 2.097900 32 1 0 3.987955 11.865136 6.126186 33 1 0 0.841909 12.607208 3.504366 34 1 0 0.914042 7.995911 5.326341 35 1 0 -2.211646 8.972414 4.139675 36 1 0 -2.732897 7.070639 8.958193 37 1 0 -1.018904 6.784560 10.485369 38 1 0 0.632232 5.747678 11.981603 39 1 0 3.191813 4.952196 8.612744 40 1 0 1.515709 5.973327 7.107555 41 1 0 1.958474 8.684680 2.413067 42 1 0 0.446197 10.817707 -0.989492 43 1 0 -1.583714 11.472965 0.358729 44 1 0 -0.939516 11.090532 4.826704 45 1 0 -0.259685 10.114541 6.140906 46 1 0 -0.479549 6.497710 3.633358 47 1 0 -2.255034 6.509368 3.635959 48 1 0 -1.366244 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793265 0.000000 5 N 5.441759 3.897765 5.612017 2.845479 0.000000 6 N 5.920254 5.198741 6.221833 3.090987 1.350321 7 N 7.628553 5.352479 5.672035 4.495769 2.192064 8 N 2.556261 5.270058 7.413332 2.768831 4.376020 9 N 9.350309 12.703095 13.162338 9.025007 10.171309 10 C 7.203494 5.864382 6.203891 4.066303 2.082285 11 C 6.599083 4.043513 5.260648 3.805897 1.346386 12 C 4.088017 3.017379 5.830763 2.422731 1.445284 13 C 4.036466 2.887280 4.881853 1.402940 2.499594 14 C 2.847954 3.007956 5.879386 2.439125 3.847640 15 C 3.716405 3.810745 5.599401 2.959285 5.057250 16 C 1.738193 4.230792 7.163818 2.935758 4.262552 17 C 1.715143 6.339951 9.530209 4.984415 5.918955 18 C 2.543650 6.355798 8.782929 4.081285 5.337493 19 C 8.190297 11.585780 12.261006 7.989885 9.170512 20 C 3.983503 7.641125 9.482815 4.759613 6.048881 21 C 4.700519 8.731542 10.839019 6.081963 7.041940 22 C 6.074957 9.958219 11.636895 6.969666 7.953071 23 C 6.765799 10.227047 11.220424 6.775629 8.001835 24 C 6.297189 9.318517 9.916060 5.618726 7.141992 25 C 4.981781 7.998140 8.977046 4.480369 6.117895 26 C 5.265520 2.375785 3.626384 2.357952 3.023894 27 C 6.424480 3.625302 2.348207 2.647753 3.667842 28 C 7.594246 4.079387 1.343649 4.033503 4.688287 29 C 7.840133 3.617693 2.351920 4.946947 5.164072 30 C 6.926085 2.344010 3.609401 4.797783 4.726225 31 C 5.605753 1.355196 4.068102 3.686298 3.693449 32 H 7.985867 6.939526 6.856085 4.792244 3.124366 33 H 6.789757 3.441060 5.053218 4.292440 2.136650 34 H 4.112709 4.783494 5.739080 0.977009 3.225523 35 H 2.843150 2.290313 6.229222 3.356640 4.118173 36 H 2.449580 7.250171 10.609898 6.048346 6.842601 37 H 4.424842 8.740811 11.367623 6.583222 7.290735 38 H 6.772132 10.820230 12.685214 7.990766 8.800889 39 H 7.122528 9.759221 9.755852 5.806808 7.471040 40 H 4.925247 7.378635 7.967735 3.632126 5.621613 41 H 6.562392 4.514239 2.590502 2.247864 3.777799 42 H 8.873686 4.505366 2.595797 5.991067 6.133631 43 H 7.366596 2.555099 4.509434 5.767361 5.456935 44 H 4.157035 2.315197 6.148254 3.360971 2.073204 45 H 3.491410 3.841719 6.773306 2.726987 2.042216 46 H 4.211114 4.652773 5.474002 2.623823 5.181772 47 H 3.465808 4.391631 6.574591 3.942372 5.961595 48 H 4.611164 3.471374 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434643 6.429266 0.000000 9 N 9.178086 11.261142 7.633483 0.000000 10 C 1.321678 1.358174 5.728686 9.946108 0.000000 11 C 2.204004 1.321411 5.667071 11.340664 2.086282 12 C 2.432036 3.602660 3.376798 10.053740 3.471245 13 C 3.301944 4.417499 2.973570 10.018739 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939646 3.172836 10.364791 6.787844 16 C 4.703133 6.428526 1.304543 8.894709 5.976548 17 C 6.014563 8.032189 2.306601 7.760989 7.330952 18 C 5.229315 7.360715 1.378566 6.863256 6.534590 19 C 8.242609 10.384618 6.487647 1.162970 9.095864 20 C 5.618635 7.859321 2.462813 5.393771 6.839185 21 C 6.527100 8.782865 3.732501 4.832395 7.702787 22 C 7.253995 9.505541 4.877742 3.510052 8.320507 23 C 7.185685 9.394211 5.090325 2.592351 8.158647 24 C 6.367269 8.532827 4.251915 3.511816 7.342860 25 C 5.532795 7.727648 2.870872 4.834555 6.643162 26 C 4.040240 4.387082 4.430797 11.355586 4.673338 27 C 4.418625 4.497354 5.187959 11.523992 4.802100 28 C 5.508347 5.082061 6.537527 12.838383 5.656944 29 C 6.200766 5.544866 7.212196 13.928794 6.332950 30 C 5.938014 5.451350 6.692970 13.799931 6.235336 31 C 4.926537 4.892800 5.367633 12.579618 5.455481 32 H 2.100653 2.150704 6.345821 9.643924 1.081798 33 H 3.232810 2.148435 6.164831 12.287099 3.146260 34 H 3.236932 5.018436 1.923267 8.170297 4.374815 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882989 8.920776 3.350368 7.716594 8.183095 37 H 6.890670 9.102485 4.073077 5.635881 8.091085 38 H 8.082403 10.314745 5.836246 3.491381 9.116728 39 H 6.632133 8.682448 4.892001 3.495051 7.487222 40 H 5.126892 7.214420 2.524153 5.648955 6.214556 41 H 4.205657 4.556725 4.930911 10.716226 4.600341 42 H 7.149799 6.273225 8.285406 14.930588 7.160765 43 H 6.734102 6.123902 7.453803 14.712532 7.004747 44 H 3.259345 3.960026 4.091326 10.986368 4.117526 45 H 2.515483 4.185657 2.765599 9.230719 3.745522 46 H 5.641790 6.968397 2.991343 9.638835 6.671275 47 H 6.638334 7.928665 3.469656 10.542116 7.746927 48 H 6.090858 6.953590 4.180226 11.327954 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672454 4.387708 4.272788 3.671321 4.347497 19 C 10.377972 8.975837 8.934458 8.921990 9.263415 20 C 7.387283 5.369418 5.286384 4.934339 5.478746 21 C 8.374878 6.411897 6.531469 6.147078 6.769748 22 C 9.255019 7.492895 7.598794 7.345469 7.885329 23 C 9.259104 7.685876 7.634349 7.544825 7.934185 24 C 8.374598 6.841821 6.603049 6.599905 6.872065 25 C 7.397450 5.642500 5.347181 5.237728 5.561887 26 C 3.316195 2.517891 1.524981 2.537840 2.998737 27 C 3.735552 3.585940 2.534092 3.623080 3.665549 28 C 4.403930 4.727779 3.809470 4.770806 4.657941 29 C 4.715029 5.087899 4.353907 5.125968 5.096590 30 C 4.383799 4.399080 3.851564 4.424417 4.637555 31 C 3.688598 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221281 6.632454 7.638495 33 H 1.081084 2.861281 3.589942 4.875656 5.919120 34 H 4.381071 2.658091 1.923805 2.480358 3.077309 35 H 4.916038 2.739051 2.169165 1.093557 2.154789 36 H 8.130256 5.747208 5.878397 4.951789 5.672671 37 H 8.615757 6.563358 6.822465 6.313260 7.047947 38 H 10.091258 8.353768 8.560451 8.276654 8.864350 39 H 8.625388 7.299656 6.944825 7.075910 7.213835 40 H 6.849640 5.155487 4.630782 4.613399 4.789698 41 H 4.018552 3.824976 2.724824 3.863039 3.818562 42 H 5.547999 6.136043 5.437769 6.176808 6.060449 43 H 5.032435 5.080066 4.700884 5.099363 5.350144 44 H 2.725449 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177688 2.730013 4.176171 46 H 6.076295 4.224452 2.785718 2.169520 1.092366 47 H 6.848960 4.712428 3.515193 2.172167 1.093082 48 H 5.880666 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533279 7.373754 28 C 6.128308 8.532099 7.909044 11.868541 8.753721 29 C 6.579227 8.992130 8.556428 12.919286 9.552184 30 C 5.874459 8.221716 7.968680 12.739383 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771877 32 H 6.759454 7.926012 7.041811 8.887151 7.135263 33 H 5.733877 7.630304 7.224156 11.294903 8.086358 34 H 2.436317 4.187173 3.172120 7.107403 3.783531 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583559 2.162950 38 H 6.867240 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675819 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768500 6.907815 42 H 7.643534 10.058871 9.632879 13.936943 10.622502 43 H 6.519898 8.782621 8.670867 13.633834 9.877281 44 H 3.386229 5.145636 5.014336 9.892384 6.135878 45 H 2.552523 3.923283 3.538366 8.138949 4.486239 46 H 2.767248 4.799250 4.189986 8.574622 5.085811 47 H 2.690992 4.482876 4.394823 9.432145 5.580341 48 H 3.436270 5.707383 5.404078 10.242595 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038867 7.930659 6.719316 27 C 8.705467 9.614344 9.370982 8.149453 7.063854 28 C 10.088787 10.997927 10.730239 9.486770 8.425429 29 C 10.851019 11.859844 11.718469 10.529489 9.386771 30 C 10.333761 11.442485 11.463918 10.369443 9.137862 31 C 8.979628 10.112094 10.194820 9.152683 7.889554 32 H 7.905785 8.355899 8.091651 7.332410 6.823934 33 H 9.102251 10.066486 10.126398 9.223665 8.166966 34 H 5.112888 6.007115 5.854243 4.737407 3.545489 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676760 7.403525 6.419218 42 H 11.928308 12.926134 12.755881 11.546296 10.425416 43 H 11.064423 12.225354 12.329759 11.281035 10.016775 44 H 7.100248 8.259308 8.573412 7.796363 6.559627 45 H 5.426214 6.528717 6.830086 6.111437 4.920056 46 H 6.442874 7.429719 7.308378 6.150467 4.920316 47 H 6.778483 7.934059 8.088422 7.122525 5.810869 48 H 7.832886 8.935621 8.935807 7.822510 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645148 5.637844 6.466879 7.232482 7.238943 33 H 3.156603 3.668817 4.082586 4.086012 3.621150 34 H 3.196447 3.611177 4.996444 5.879391 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104268 36 H 7.302353 8.315329 9.603055 10.032398 9.217266 37 H 8.342476 9.148847 10.519218 11.167780 10.526096 38 H 10.060718 10.637999 12.023838 12.856387 12.392937 39 H 8.154361 8.188487 9.471600 10.606724 10.588465 40 H 5.900468 6.128602 7.467397 8.477622 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988558 4.927993 4.985113 4.051185 45 H 3.462573 4.491588 5.717455 6.140463 5.434900 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008385 4.727611 5.639640 5.960340 5.406267 48 H 2.666758 3.192205 3.928293 4.235701 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495187 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005956 4.958715 0.000000 35 H 2.832795 7.123843 4.789524 3.483054 0.000000 36 H 7.857475 8.727962 8.554359 5.229401 5.206397 37 H 9.148616 8.359627 9.279022 5.640852 6.817417 38 H 11.046503 9.108792 10.906910 7.030397 8.943289 39 H 9.448901 7.389557 9.498251 5.025224 8.085040 40 H 7.131758 6.464403 7.579272 2.761444 5.629921 41 H 3.369445 5.293520 4.221833 3.170554 4.522596 42 H 3.390731 8.017109 4.853211 6.933337 6.064453 43 H 2.136241 8.028752 4.131003 6.557885 4.576309 44 H 2.806413 5.154478 2.687445 3.641702 2.564517 45 H 4.106430 4.594263 3.791865 2.555336 3.019857 46 H 4.248283 7.414988 6.252108 2.655728 3.062789 47 H 4.428773 8.594208 6.840470 3.887190 2.514400 48 H 3.065552 7.890631 5.742568 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811203 10.096623 7.340882 5.439273 42 H 11.095206 12.250927 13.927998 11.582122 9.496001 43 H 9.728919 11.173584 13.144601 11.552265 9.241163 44 H 6.036965 7.111131 9.066921 8.311506 6.116878 45 H 4.828998 5.526259 7.347023 6.683758 4.608263 46 H 5.810309 6.879188 8.455283 6.376660 4.040553 47 H 5.373039 6.965498 8.863761 7.540644 5.153428 48 H 6.703480 8.112981 9.925165 8.087676 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985213 4.530347 0.000000 45 H 4.567441 7.199673 6.085387 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767563 4.406541 47 H 4.897051 6.874099 5.985666 4.912792 4.822183 48 H 3.556630 5.132391 4.544115 4.416969 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586790509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000014 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3168 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000093 -0.000000167 -0.000000117 2 9 0.000000046 0.000000666 0.000000208 3 9 0.000000186 0.000000909 0.000000270 4 8 -0.000000142 0.000000243 -0.000000067 5 7 0.000000210 0.000000222 0.000000517 6 7 0.000000144 -0.000000529 0.000000557 7 7 -0.000000100 0.000000068 0.000000561 8 7 -0.000000005 -0.000000250 -0.000000261 9 7 -0.000000348 -0.000001323 -0.000000578 10 6 -0.000000069 -0.000000127 0.000000722 11 6 0.000000268 0.000000273 0.000000655 12 6 0.000000248 0.000000189 0.000000389 13 6 0.000000171 0.000000190 0.000000215 14 6 -0.000000003 0.000000140 -0.000000044 15 6 -0.000000058 0.000000476 -0.000000308 16 6 -0.000000112 0.000000131 -0.000000242 17 6 -0.000000129 -0.000000311 -0.000000420 18 6 -0.000000184 -0.000000367 -0.000000107 19 6 -0.000000520 -0.000001051 -0.000000743 20 6 -0.000000246 -0.000000517 -0.000000417 21 6 -0.000000249 -0.000000790 -0.000000434 22 6 -0.000000261 -0.000001020 -0.000000466 23 6 -0.000000268 -0.000000969 -0.000000422 24 6 -0.000000267 -0.000000705 -0.000000455 25 6 -0.000000203 -0.000000538 -0.000000431 26 6 0.000000363 0.000000433 0.000000194 27 6 0.000000150 0.000000540 0.000000190 28 6 0.000000227 0.000000835 0.000000127 29 6 0.000000291 0.000000934 0.000000409 30 6 0.000000231 0.000000879 0.000000422 31 6 0.000000241 0.000000694 0.000000073 32 1 0.000000163 -0.000000295 0.000000749 33 1 0.000000310 0.000000293 0.000000855 34 1 0.000000001 0.000000001 -0.000000179 35 1 0.000000143 0.000000296 0.000000039 36 1 -0.000000186 -0.000000493 -0.000000361 37 1 -0.000000253 -0.000000828 -0.000000359 38 1 -0.000000362 -0.000001155 -0.000000492 39 1 -0.000000264 -0.000000667 -0.000000525 40 1 -0.000000156 -0.000000331 -0.000000409 41 1 0.000000114 0.000000459 0.000000137 42 1 0.000000335 0.000001135 0.000000422 43 1 0.000000314 0.000000984 0.000000444 44 1 0.000000204 0.000000099 0.000000496 45 1 0.000000031 0.000000006 0.000000309 46 1 0.000000023 0.000000351 -0.000000374 47 1 0.000000004 0.000000406 -0.000000474 48 1 0.000000059 0.000000579 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001323 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000084 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= -3.82D-11 DEPred=-1.70D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.78952862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 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0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.922846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977243 6.694370 2 9 0 -2.005369 10.811613 2.790469 3 9 0 2.380434 9.362865 -0.051216 4 8 0 1.084753 8.431520 4.468645 5 7 0 1.112912 11.206997 5.095349 6 7 0 2.111550 10.935088 5.962616 7 7 0 2.702775 12.624647 4.577904 8 7 0 -0.487058 7.380674 6.491408 9 7 0 3.763373 4.203130 11.978403 10 6 0 3.037991 11.809904 5.611567 11 6 0 1.483537 12.211772 4.279371 12 6 0 -0.111169 10.438704 5.109431 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363112 7.114366 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182729 7.278560 8.051755 18 6 0 -0.862550 7.032621 7.771373 19 6 0 2.980396 4.686043 11.266895 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109192 6.369112 10.064295 22 6 0 0.820805 5.793647 10.914439 23 6 0 2.016783 5.278598 10.393133 24 6 0 2.266420 5.349693 9.015739 25 6 0 1.326843 5.924533 8.174060 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293444 1.967009 28 6 0 1.293248 9.720937 0.652490 29 6 0 0.324977 10.502244 0.040655 30 6 0 -0.793877 10.863903 0.784495 31 6 0 -0.902673 10.436147 2.097906 32 1 0 3.987993 11.865130 6.126089 33 1 0 0.841837 12.607255 3.504415 34 1 0 0.914042 7.995893 5.326336 35 1 0 -2.211645 8.972416 4.139679 36 1 0 -2.732904 7.070626 8.958189 37 1 0 -1.018917 6.784547 10.485368 38 1 0 0.632219 5.747673 11.981607 39 1 0 3.191816 4.952209 8.612755 40 1 0 1.515711 5.973331 7.107561 41 1 0 1.958475 8.684672 2.413071 42 1 0 0.446213 10.817721 -0.989481 43 1 0 -1.583698 11.472981 0.358739 44 1 0 -0.939512 11.090514 4.826735 45 1 0 -0.259652 10.114521 6.140919 46 1 0 -0.479555 6.497708 3.633352 47 1 0 -2.255041 6.509368 3.635956 48 1 0 -1.366252 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793259 0.000000 5 N 5.441775 3.897753 5.612002 2.845492 0.000000 6 N 5.920296 5.198729 6.221764 3.090973 1.350321 7 N 7.628566 5.352442 5.672025 4.495803 2.192064 8 N 2.556261 5.270062 7.413333 2.768833 4.376029 9 N 9.350309 12.703092 13.162336 9.025006 10.171309 10 C 7.203529 5.864355 6.203828 4.066311 2.082284 11 C 6.599082 4.043482 5.260673 3.805938 1.346386 12 C 4.088023 3.017390 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499595 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230798 7.163819 2.935760 4.262561 17 C 1.715142 6.339957 9.530211 4.984419 5.918970 18 C 2.543650 6.355802 8.782930 4.081288 5.337506 19 C 8.190297 11.585778 12.261005 7.989885 9.170514 20 C 3.983503 7.641127 9.482816 4.759615 6.048891 21 C 4.700518 8.731543 10.839019 6.081967 7.041953 22 C 6.074956 9.958219 11.636895 6.969670 7.953081 23 C 6.765799 10.227046 11.220423 6.775630 8.001839 24 C 6.297189 9.318516 9.916059 5.618724 7.141992 25 C 4.981781 7.998140 8.977045 4.480368 6.117897 26 C 5.265523 2.375786 3.626384 2.357951 3.023882 27 C 6.424483 3.625303 2.348207 2.647749 3.667831 28 C 7.594249 4.079387 1.343648 4.033498 4.688272 29 C 7.840138 3.617692 2.351920 4.946944 5.164053 30 C 6.926091 2.344009 3.609401 4.797781 4.726205 31 C 5.605759 1.355196 4.068102 3.686298 3.693434 32 H 7.985914 6.939499 6.855995 4.792244 3.124365 33 H 6.789736 3.441022 5.053302 4.292495 2.136650 34 H 4.112716 4.783499 5.739074 0.977009 3.225538 35 H 2.843151 2.290320 6.229224 3.356639 4.118171 36 H 2.449579 7.250177 10.609900 6.048351 6.842617 37 H 4.424841 8.740813 11.367625 6.583228 7.290752 38 H 6.772131 10.820230 12.685215 7.990771 8.800900 39 H 7.122529 9.759219 9.755850 5.806803 7.471035 40 H 4.925249 7.378636 7.967733 3.632120 5.621611 41 H 6.562392 4.514240 2.590502 2.247857 3.777792 42 H 8.873691 4.505365 2.595797 5.991063 6.133611 43 H 7.366603 2.555098 4.509434 5.767360 5.456915 44 H 4.157020 2.315214 6.148270 3.360971 2.073202 45 H 3.491432 3.841742 6.773298 2.726979 2.042217 46 H 4.211113 4.652777 5.474002 2.623815 5.181775 47 H 3.465803 4.391639 6.574595 3.942367 5.961598 48 H 4.611161 3.471378 4.882543 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434664 6.429291 0.000000 9 N 9.178097 11.261181 7.633483 0.000000 10 C 1.321678 1.358174 5.728714 9.946144 0.000000 11 C 2.204004 1.321411 5.667086 11.340682 2.086281 12 C 2.432036 3.602658 3.376789 10.053717 3.471244 13 C 3.301930 4.417507 2.973568 10.018733 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729356 15 C 5.741651 6.939653 3.172840 10.364801 6.787841 16 C 4.703155 6.428540 1.304543 8.894709 5.976570 17 C 6.014610 8.032212 2.306601 7.760989 7.330997 18 C 5.229352 7.360743 1.378566 6.863255 6.534632 19 C 8.242623 10.384657 6.487646 1.162970 9.095902 20 C 5.618666 7.859354 2.462813 5.393771 6.839229 21 C 6.527144 8.782902 3.732501 4.832395 7.702842 22 C 7.254032 9.505580 4.877742 3.510052 8.320560 23 C 7.185704 9.394249 5.090325 2.592351 8.158689 24 C 6.367274 8.532862 4.251915 3.511815 7.342890 25 C 5.532804 7.727682 2.870872 4.834555 6.643192 26 C 4.040203 4.387070 4.430798 11.355582 4.673305 27 C 4.418571 4.497351 5.187960 11.523989 4.802056 28 C 5.508286 5.082044 6.537529 12.838380 5.656885 29 C 6.200711 5.544830 7.212199 13.928791 6.332888 30 C 5.937972 5.451306 6.692972 13.799927 6.235283 31 C 4.926506 4.892767 5.367635 12.579614 5.455442 32 H 2.100652 2.150704 6.345856 9.643976 1.081798 33 H 3.232811 2.148434 6.164839 12.287113 3.146260 34 H 3.236935 5.018474 1.923271 8.170295 4.374837 35 H 5.085783 6.138595 3.322419 10.949543 6.146256 36 H 6.883042 8.920800 3.350368 7.716595 8.183146 37 H 6.890725 9.102521 4.073077 5.635881 8.091146 38 H 8.082447 10.314785 5.836246 3.491381 9.116787 39 H 6.632123 8.682482 4.892001 3.495051 7.487241 40 H 5.126885 7.214450 2.524153 5.648954 6.214573 41 H 4.205600 4.556740 4.930910 10.716223 4.600304 42 H 7.149740 6.273183 8.285408 14.930585 7.160697 43 H 6.734064 6.123849 7.453806 14.712528 7.004693 44 H 3.259350 3.960017 4.091303 10.986333 4.117526 45 H 2.515496 4.185656 2.765587 9.230681 3.745529 46 H 5.641776 6.968413 2.991349 9.638849 6.671273 47 H 6.638332 7.928671 3.469660 10.542127 7.746928 48 H 6.090840 6.953591 4.180230 11.327965 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673557 18 C 6.672466 4.387700 4.272788 3.671321 4.347500 19 C 10.377990 8.975814 8.934452 8.921990 9.263424 20 C 7.387298 5.369404 5.286381 4.934339 5.478752 21 C 8.374892 6.411884 6.531467 6.147078 6.769752 22 C 9.255035 7.492880 7.598791 7.345469 7.885336 23 C 9.259122 7.685856 7.634344 7.544826 7.934193 24 C 8.374617 6.841799 6.603043 6.599906 6.872076 25 C 7.397468 5.642480 5.347176 5.237729 5.561897 26 C 3.316202 2.517893 1.524982 2.537843 2.998740 27 C 3.735576 3.585939 2.534091 3.623081 3.665551 28 C 4.403946 4.727780 3.809470 4.770809 4.657945 29 C 4.715025 5.087902 4.353908 5.125972 5.096595 30 C 4.383780 4.399086 3.851566 4.424421 4.637560 31 C 3.688581 3.113802 2.564739 3.127536 3.617185 32 H 3.130946 4.457736 5.221271 6.632458 7.638488 33 H 1.081084 2.861278 3.589968 4.875660 5.919140 34 H 4.381107 2.658089 1.923804 2.480358 3.077306 35 H 4.916026 2.739055 2.169165 1.093557 2.154789 36 H 8.130259 5.747207 5.878398 4.951789 5.672671 37 H 8.615767 6.563350 6.822465 6.313259 7.047949 38 H 10.091271 8.353754 8.560448 8.276653 8.864355 39 H 8.625410 7.299631 6.944817 7.075911 7.213847 40 H 6.849660 5.155465 4.630775 4.613401 4.789710 41 H 4.018591 3.824972 2.724822 3.863038 3.818562 42 H 5.547993 6.136046 5.437770 6.176812 6.060454 43 H 5.032405 5.080073 4.700886 5.099368 5.350149 44 H 2.725435 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730023 4.176177 46 H 6.076315 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909045 11.868539 8.753722 29 C 6.579230 8.992133 8.556430 12.919284 9.552185 30 C 5.874462 8.221719 7.968682 12.739380 9.100331 31 C 4.532895 6.859826 6.616179 11.498359 7.771877 32 H 6.759482 7.926072 7.041865 8.887206 7.135321 33 H 5.733874 7.630288 7.224154 11.294916 8.086362 34 H 2.436320 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768498 6.907814 42 H 7.643537 10.058874 9.632881 13.936941 10.622503 43 H 6.519903 8.782626 8.670870 13.633831 9.877282 44 H 3.386210 5.145613 5.014310 9.892349 6.135849 45 H 2.552530 3.923289 3.538357 8.138913 4.486217 46 H 2.767250 4.799252 4.189992 8.574636 5.085821 47 H 2.690992 4.482875 4.394826 9.432155 5.580346 48 H 3.436271 5.707382 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930657 6.719314 27 C 8.705468 9.614344 9.370981 8.149451 7.063852 28 C 10.088788 10.997927 10.730239 9.486769 8.425428 29 C 10.851020 11.859844 11.718468 10.529488 9.386770 30 C 10.333762 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194819 9.152682 7.889554 32 H 7.905859 8.355973 8.091708 7.332449 6.823973 33 H 9.102248 10.066486 10.126409 9.223684 8.166982 34 H 5.112894 6.007119 5.854243 4.737404 3.545486 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403523 6.419216 42 H 11.928309 12.926134 12.755881 11.546295 10.425416 43 H 11.064423 12.225354 12.329757 11.281034 10.016775 44 H 7.100218 8.259276 8.573379 7.796331 6.559597 45 H 5.426196 6.528692 6.830053 6.111400 4.920023 46 H 6.442883 7.429729 7.308391 6.150481 4.920329 47 H 6.778486 7.934065 8.088431 7.122536 5.810879 48 H 7.832890 8.935628 8.935816 7.822521 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645106 5.637784 6.466799 7.232402 7.238878 33 H 3.156640 3.668888 4.082656 4.086055 3.621161 34 H 3.196446 3.611172 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032401 9.217270 37 H 8.342477 9.148849 10.519220 11.167781 10.526097 38 H 10.060717 10.637999 12.023838 12.856387 12.392937 39 H 8.154357 8.188484 9.471597 10.606722 10.588462 40 H 5.900465 6.128600 7.467395 8.477622 8.320641 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739532 3.988570 4.928010 4.985134 4.051206 45 H 3.462575 4.491583 5.717452 6.140467 5.434910 46 H 3.324001 3.654299 4.734720 5.439765 5.222877 47 H 4.008389 4.727614 5.639645 5.960347 5.406274 48 H 2.666763 3.192210 3.928300 4.235708 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495141 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005974 4.958757 0.000000 35 H 2.832799 7.123842 4.789506 3.483055 0.000000 36 H 7.857478 8.728031 8.554338 5.229407 5.206396 37 H 9.148617 8.359712 9.279010 5.640860 6.817414 38 H 11.046503 9.108875 10.906906 7.030402 8.943286 39 H 9.448898 7.389579 9.498277 5.025218 8.085039 40 H 7.131757 6.464422 7.579295 2.761436 5.629922 41 H 3.369445 5.293463 4.221915 3.170547 4.522595 42 H 3.390731 8.017020 4.853252 6.933334 6.064457 43 H 2.136240 8.028689 4.130990 6.557886 4.576314 44 H 2.806432 5.154480 2.687423 3.641695 2.564509 45 H 4.106443 4.594272 3.791854 2.555326 3.019875 46 H 4.248285 7.414981 6.252141 2.655723 3.062789 47 H 4.428779 8.594208 6.840481 3.887187 2.514403 48 H 3.065557 7.890611 5.742593 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811204 10.096623 7.340879 5.439269 42 H 11.095209 12.250929 13.927998 11.582120 9.496001 43 H 9.728924 11.173585 13.144600 11.552263 9.241163 44 H 6.036942 7.111102 9.066889 8.311474 6.116850 45 H 4.829005 5.526250 7.347001 6.683716 4.608228 46 H 5.810311 6.879194 8.455292 6.376676 4.040569 47 H 5.373037 6.965498 8.863765 7.540658 5.153441 48 H 6.703479 8.112983 9.925170 8.087690 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985234 4.530370 0.000000 45 H 4.567429 7.199677 6.085402 1.772527 0.000000 46 H 3.495123 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874107 5.985675 4.912785 4.822193 48 H 3.556634 5.132398 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583684331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000014 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2849 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000045 0.000000012 -0.000000320 2 9 0.000000350 0.000000461 0.000000444 3 9 0.000000285 0.000000866 0.000000171 4 8 0.000000222 0.000000035 0.000000094 5 7 0.000000031 -0.000000163 0.000000472 6 7 0.000000022 0.000000226 0.000000429 7 7 0.000000510 0.000000046 0.000001071 8 7 -0.000000172 -0.000000041 -0.000000197 9 7 -0.000000489 -0.000001259 -0.000000706 10 6 0.000000350 -0.000000155 0.000000632 11 6 0.000000122 0.000000046 0.000000737 12 6 -0.000000077 -0.000000044 0.000000247 13 6 -0.000000029 0.000000301 -0.000000011 14 6 0.000000071 0.000000392 -0.000000148 15 6 0.000000092 0.000000368 -0.000000312 16 6 0.000000045 -0.000000114 -0.000000106 17 6 -0.000000160 -0.000000400 -0.000000198 18 6 -0.000000103 -0.000000349 -0.000000517 19 6 -0.000000196 -0.000001232 -0.000000399 20 6 -0.000000158 -0.000000607 -0.000000328 21 6 -0.000000263 -0.000000798 -0.000000364 22 6 -0.000000366 -0.000000943 -0.000000462 23 6 -0.000000368 -0.000000907 -0.000000612 24 6 -0.000000253 -0.000000710 -0.000000537 25 6 -0.000000213 -0.000000502 -0.000000412 26 6 -0.000000095 0.000000563 0.000000185 27 6 0.000000174 0.000000625 0.000000136 28 6 0.000000218 0.000000782 0.000000375 29 6 0.000000264 0.000000984 0.000000285 30 6 0.000000307 0.000000865 0.000000317 31 6 0.000000152 0.000000594 0.000000528 32 1 0.000000065 -0.000000241 0.000000695 33 1 0.000000167 0.000000356 0.000000619 34 1 -0.000000038 -0.000000003 0.000000046 35 1 -0.000000017 0.000000387 -0.000000070 36 1 -0.000000185 -0.000000489 -0.000000374 37 1 -0.000000255 -0.000000834 -0.000000352 38 1 -0.000000338 -0.000001175 -0.000000464 39 1 -0.000000258 -0.000000685 -0.000000529 40 1 -0.000000175 -0.000000349 -0.000000407 41 1 0.000000119 0.000000484 0.000000033 42 1 0.000000322 0.000001133 0.000000396 43 1 0.000000299 0.000000976 0.000000461 44 1 0.000000046 0.000000236 0.000000308 45 1 0.000000051 -0.000000205 0.000000208 46 1 -0.000000061 0.000000362 -0.000000401 47 1 -0.000000042 0.000000455 -0.000000423 48 1 0.000000072 0.000000644 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000584 RMS 0.000000090 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= -9.55D-12 DEPred=-1.92D-11 R= 4.97D-01 Trust test= 4.97D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-9.09107484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00001 0.00001 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 -0.00000 0.00000 -0.00000 -0.00000 0.03942 D14 -1.56873 -0.00000 0.00000 -0.00003 -0.00003 -1.56876 D15 2.56799 -0.00000 0.00000 -0.00004 -0.00004 2.56796 D16 0.52851 -0.00000 0.00000 -0.00004 -0.00004 0.52848 D17 1.53703 -0.00000 0.00000 -0.00003 -0.00003 1.53700 D18 -0.60944 -0.00000 0.00000 -0.00004 -0.00004 -0.60947 D19 -2.64891 -0.00000 0.00000 -0.00004 -0.00004 -2.64895 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91561 -0.00000 0.00000 -0.00002 -0.00002 0.91559 D31 3.03152 0.00000 0.00000 -0.00002 -0.00002 3.03149 D32 -1.13777 -0.00000 0.00000 -0.00003 -0.00003 -1.13780 D33 3.04617 0.00000 0.00000 -0.00002 -0.00002 3.04615 D34 -1.12111 0.00000 0.00000 -0.00002 -0.00002 -1.12113 D35 0.99279 -0.00000 0.00000 -0.00002 -0.00002 0.99276 D36 -1.14973 -0.00000 0.00000 -0.00002 -0.00002 -1.14975 D37 0.96617 0.00000 0.00000 -0.00002 -0.00002 0.96615 D38 3.08007 -0.00000 0.00000 -0.00002 -0.00002 3.08005 D39 -1.05278 -0.00000 0.00000 -0.00001 -0.00001 -1.05279 D40 1.07699 -0.00000 0.00000 -0.00001 -0.00001 1.07699 D41 3.14084 -0.00000 0.00000 -0.00001 -0.00001 3.14084 D42 3.11901 -0.00000 0.00000 -0.00001 -0.00001 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00001 -0.00001 -1.03440 D44 1.02945 -0.00000 0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D47 -1.07753 0.00000 0.00000 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1.34197 -0.00000 0.00000 -0.00001 -0.00001 1.34196 D67 0.30060 -0.00000 0.00000 -0.00001 -0.00001 0.30059 D68 -2.86890 -0.00000 0.00000 -0.00001 -0.00001 -2.86891 D69 -0.01284 0.00000 0.00000 0.00000 0.00000 -0.01284 D70 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D71 3.10298 0.00000 0.00000 -0.00000 -0.00000 3.10298 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86892 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D74 -0.27440 -0.00000 0.00000 -0.00000 -0.00000 -0.27440 D75 -0.28915 -0.00000 0.00000 -0.00000 -0.00000 -0.28915 D76 2.85072 -0.00000 0.00000 -0.00000 -0.00000 2.85072 D77 3.12914 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 -0.00000 0.00000 -0.00000 -0.00000 -0.03177 D79 -0.01076 0.00000 0.00000 -0.00000 -0.00000 -0.01076 D80 3.11153 0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D83 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D84 3.14115 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.156118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977256 6.694373 2 9 0 -2.005379 10.811602 2.790463 3 9 0 2.380426 9.362864 -0.051224 4 8 0 1.084755 8.431538 4.468651 5 7 0 1.112905 11.207001 5.095357 6 7 0 2.111506 10.935111 5.962675 7 7 0 2.702806 12.624615 4.577928 8 7 0 -0.487054 7.380681 6.491406 9 7 0 3.763376 4.203116 11.978390 10 6 0 3.037972 11.809903 5.611632 11 6 0 1.483576 12.211743 4.279360 12 6 0 -0.111183 10.438719 5.109418 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350908 8.340590 4.375884 15 6 0 -1.363105 7.114366 3.453562 16 6 0 -1.472198 7.893357 5.806944 17 6 0 -2.182722 7.278572 8.051758 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980400 4.686034 11.266885 20 6 0 0.125106 6.437948 8.682744 21 6 0 -0.109182 6.369120 10.064293 22 6 0 0.820815 5.793651 10.914434 23 6 0 2.016788 5.278593 10.393125 24 6 0 2.266421 5.349685 9.015730 25 6 0 1.326844 5.924529 8.174054 26 6 0 0.065208 9.648515 2.725254 27 6 0 1.182086 9.293447 1.967003 28 6 0 1.293239 9.720935 0.652482 29 6 0 0.324964 10.502234 0.040646 30 6 0 -0.793891 10.863891 0.784486 31 6 0 -0.902683 10.436141 2.097900 32 1 0 3.987953 11.865137 6.126191 33 1 0 0.841912 12.607206 3.504363 34 1 0 0.914043 7.995912 5.326342 35 1 0 -2.211646 8.972414 4.139674 36 1 0 -2.732896 7.070639 8.958193 37 1 0 -1.018902 6.784562 10.485369 38 1 0 0.632233 5.747680 11.981603 39 1 0 3.191812 4.952194 8.612743 40 1 0 1.515708 5.973325 7.107554 41 1 0 1.958475 8.684681 2.413066 42 1 0 0.446196 10.817707 -0.989492 43 1 0 -1.583715 11.472964 0.358729 44 1 0 -0.939517 11.090532 4.826702 45 1 0 -0.259687 10.114542 6.140905 46 1 0 -0.479548 6.497710 3.633358 47 1 0 -2.255034 6.509368 3.635959 48 1 0 -1.366243 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918719 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793266 0.000000 5 N 5.441758 3.897765 5.612018 2.845478 0.000000 6 N 5.920251 5.198742 6.221837 3.090987 1.350321 7 N 7.628552 5.352480 5.672036 4.495767 2.192064 8 N 2.556261 5.270058 7.413332 2.768831 4.376020 9 N 9.350309 12.703095 13.162339 9.025007 10.171309 10 C 7.203492 5.864383 6.203895 4.066302 2.082285 11 C 6.599082 4.043515 5.260647 3.805895 1.346386 12 C 4.088016 3.017378 5.830764 2.422731 1.445284 13 C 4.036465 2.887280 4.881853 1.402940 2.499593 14 C 2.847954 3.007955 5.879386 2.439125 3.847639 15 C 3.716405 3.810744 5.599401 2.959285 5.057250 16 C 1.738193 4.230791 7.163818 2.935758 4.262551 17 C 1.715143 6.339950 9.530209 4.984414 5.918954 18 C 2.543650 6.355797 8.782929 4.081285 5.337493 19 C 8.190297 11.585780 12.261007 7.989885 9.170512 20 C 3.983503 7.641125 9.482816 4.759612 6.048881 21 C 4.700519 8.731541 10.839019 6.081962 7.041939 22 C 6.074957 9.958218 11.636895 6.969666 7.953070 23 C 6.765799 10.227046 11.220424 6.775629 8.001835 24 C 6.297189 9.318517 9.916061 5.618726 7.141993 25 C 4.981781 7.998140 8.977047 4.480370 6.117896 26 C 5.265519 2.375785 3.626384 2.357952 3.023894 27 C 6.424480 3.625302 2.348207 2.647754 3.667843 28 C 7.594246 4.079387 1.343649 4.033504 4.688288 29 C 7.840133 3.617693 2.351920 4.946948 5.164074 30 C 6.926085 2.344010 3.609401 4.797783 4.726225 31 C 5.605753 1.355195 4.068102 3.686298 3.693450 32 H 7.985864 6.939528 6.856090 4.792244 3.124366 33 H 6.789757 3.441062 5.053215 4.292438 2.136650 34 H 4.112709 4.783494 5.739081 0.977009 3.225522 35 H 2.843150 2.290313 6.229222 3.356640 4.118173 36 H 2.449580 7.250170 10.609898 6.048346 6.842600 37 H 4.424842 8.740810 11.367623 6.583221 7.290733 38 H 6.772132 10.820229 12.685214 7.990765 8.800887 39 H 7.122528 9.759221 9.755854 5.806809 7.471042 40 H 4.925247 7.378635 7.967736 3.632127 5.621615 41 H 6.562392 4.514239 2.590502 2.247865 3.777800 42 H 8.873685 4.505366 2.595797 5.991067 6.133633 43 H 7.366595 2.555099 4.509434 5.767361 5.456936 44 H 4.157035 2.315196 6.148253 3.360971 2.073204 45 H 3.491408 3.841718 6.773306 2.726987 2.042216 46 H 4.211114 4.652773 5.474002 2.623823 5.181772 47 H 3.465809 4.391630 6.574591 3.942372 5.961595 48 H 4.611165 3.471374 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434642 6.429265 0.000000 9 N 9.178086 11.261141 7.633483 0.000000 10 C 1.321678 1.358174 5.728684 9.946106 0.000000 11 C 2.204004 1.321411 5.667071 11.340664 2.086282 12 C 2.432036 3.602660 3.376798 10.053742 3.471245 13 C 3.301945 4.417499 2.973570 10.018740 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939645 3.172836 10.364790 6.787844 16 C 4.703132 6.428525 1.304543 8.894709 5.976546 17 C 6.014560 8.032188 2.306601 7.760989 7.330949 18 C 5.229313 7.360713 1.378566 6.863256 6.534588 19 C 8.242608 10.384617 6.487647 1.162970 9.095862 20 C 5.618633 7.859319 2.462813 5.393771 6.839183 21 C 6.527097 8.782863 3.732501 4.832395 7.702784 22 C 7.253993 9.505539 4.877742 3.510052 8.320504 23 C 7.185684 9.394209 5.090325 2.592351 8.158646 24 C 6.367270 8.532826 4.251915 3.511816 7.342860 25 C 5.532795 7.727648 2.870872 4.834555 6.643161 26 C 4.040242 4.387082 4.430797 11.355586 4.673340 27 C 4.418628 4.497355 5.187960 11.523992 4.802102 28 C 5.508350 5.082062 6.537527 12.838383 5.656947 29 C 6.200769 5.544868 7.212196 13.928794 6.332954 30 C 5.938016 5.451352 6.692969 13.799931 6.235339 31 C 4.926539 4.892802 5.367632 12.579618 5.455483 32 H 2.100653 2.150704 6.345819 9.643922 1.081798 33 H 3.232810 2.148435 6.164831 12.287099 3.146260 34 H 3.236932 5.018435 1.923267 8.170297 4.374814 35 H 5.085780 6.138606 3.322420 10.949546 6.146259 36 H 6.882986 8.920774 3.350368 7.716594 8.183093 37 H 6.890666 9.102482 4.073077 5.635881 8.091081 38 H 8.082401 10.314743 5.836246 3.491381 9.116725 39 H 6.632136 8.682448 4.892001 3.495052 7.487223 40 H 5.126895 7.214421 2.524153 5.648955 6.214557 41 H 4.205660 4.556724 4.930911 10.716227 4.600343 42 H 7.149802 6.273227 8.285406 14.930589 7.160769 43 H 6.734104 6.123905 7.453803 14.712532 7.004750 44 H 3.259345 3.960027 4.091327 10.986371 4.117527 45 H 2.515483 4.185657 2.765600 9.230721 3.745522 46 H 5.641790 6.968396 2.991342 9.638834 6.671275 47 H 6.638334 7.928665 3.469656 10.542116 7.746927 48 H 6.090859 6.953590 4.180226 11.327954 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969473 2.523072 1.504214 2.481358 17 C 7.211719 4.789067 4.819099 3.915589 4.673557 18 C 6.672454 4.387708 4.272788 3.671321 4.347497 19 C 10.377971 8.975838 8.934458 8.921990 9.263415 20 C 7.387282 5.369419 5.286384 4.934339 5.478746 21 C 8.374877 6.411897 6.531469 6.147078 6.769748 22 C 9.255018 7.492896 7.598794 7.345469 7.885329 23 C 9.259104 7.685878 7.634349 7.544825 7.934184 24 C 8.374598 6.841823 6.603050 6.599905 6.872065 25 C 7.397450 5.642501 5.347182 5.237728 5.561887 26 C 3.316195 2.517891 1.524981 2.537840 2.998737 27 C 3.735551 3.585940 2.534092 3.623079 3.665549 28 C 4.403930 4.727779 3.809470 4.770806 4.657941 29 C 4.715029 5.087899 4.353907 5.125968 5.096590 30 C 4.383800 4.399079 3.851564 4.424416 4.637555 31 C 3.688599 3.113795 2.564736 3.127531 3.617181 32 H 3.130947 4.457737 5.221282 6.632454 7.638495 33 H 1.081084 2.861281 3.589941 4.875656 5.919119 34 H 4.381070 2.658091 1.923805 2.480358 3.077309 35 H 4.916038 2.739051 2.169165 1.093557 2.154789 36 H 8.130255 5.747208 5.878397 4.951789 5.672672 37 H 8.615755 6.563357 6.822465 6.313260 7.047947 38 H 10.091256 8.353768 8.560451 8.276654 8.864350 39 H 8.625389 7.299659 6.944826 7.075910 7.213834 40 H 6.849641 5.155489 4.630783 4.613399 4.789697 41 H 4.018551 3.824977 2.724824 3.863039 3.818562 42 H 5.548000 6.136042 5.437769 6.176808 6.060448 43 H 5.032437 5.080065 4.700883 5.099363 5.350143 44 H 2.725449 1.091295 2.189207 2.816853 4.227865 45 H 3.301904 1.091380 2.177688 2.730012 4.176171 46 H 6.076294 4.224452 2.785718 2.169521 1.092366 47 H 6.848960 4.712428 3.515193 2.172166 1.093082 48 H 5.880666 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299710 6.767792 27 C 4.873461 7.239191 6.556104 10.533280 7.373755 28 C 6.128308 8.532099 7.909044 11.868542 8.753722 29 C 6.579227 8.992130 8.556428 12.919287 9.552185 30 C 5.874458 8.221715 7.968680 12.739383 9.100330 31 C 4.532891 6.859822 6.616176 11.498363 7.771877 32 H 6.759453 7.926009 7.041809 8.887149 7.135260 33 H 5.733877 7.630304 7.224156 11.294903 8.086358 34 H 2.436317 4.187173 3.172120 7.107403 3.783531 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675819 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768501 6.907815 42 H 7.643533 10.058871 9.632879 13.936943 10.622502 43 H 6.519898 8.782620 8.670867 13.633834 9.877281 44 H 3.386230 5.145637 5.014337 9.892386 6.135880 45 H 2.552523 3.923282 3.538367 8.138951 4.486240 46 H 2.767248 4.799249 4.189986 8.574622 5.085811 47 H 2.690992 4.482876 4.394823 9.432144 5.580340 48 H 3.436270 5.707383 5.404078 10.242594 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038867 7.930660 6.719316 27 C 8.705467 9.614344 9.370982 8.149453 7.063854 28 C 10.088787 10.997927 10.730240 9.486771 8.425430 29 C 10.851019 11.859844 11.718469 10.529490 9.386771 30 C 10.333761 11.442485 11.463918 10.369443 9.137862 31 C 8.979628 10.112093 10.194820 9.152684 7.889555 32 H 7.905780 8.355895 8.091648 7.332409 6.823933 33 H 9.102251 10.066485 10.126398 9.223665 8.166966 34 H 5.112888 6.007114 5.854243 4.737408 3.545490 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676760 7.403526 6.419219 42 H 11.928308 12.926134 12.755882 11.546296 10.425416 43 H 11.064422 12.225354 12.329759 11.281035 10.016775 44 H 7.100250 8.259310 8.573414 7.796366 6.559630 45 H 5.426215 6.528718 6.830088 6.111440 4.920059 46 H 6.442874 7.429718 7.308378 6.150466 4.920315 47 H 6.778483 7.934059 8.088421 7.122524 5.810868 48 H 7.832885 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645150 5.637848 6.466883 7.232487 7.238946 33 H 3.156601 3.668814 4.082583 4.086010 3.621150 34 H 3.196447 3.611177 4.996444 5.879392 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104267 36 H 7.302353 8.315329 9.603055 10.032397 9.217266 37 H 8.342476 9.148847 10.519218 11.167779 10.526095 38 H 10.060718 10.637999 12.023838 12.856387 12.392937 39 H 8.154361 8.188488 9.471601 10.606725 10.588465 40 H 5.900468 6.128603 7.467398 8.477623 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988558 4.927992 4.985112 4.051183 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324001 3.654300 4.734720 5.439765 5.222875 47 H 4.008385 4.727611 5.639640 5.960340 5.406266 48 H 2.666758 3.192204 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495189 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005955 4.958713 0.000000 35 H 2.832795 7.123843 4.789525 3.483054 0.000000 36 H 7.857474 8.727958 8.554360 5.229401 5.206397 37 H 9.148616 8.359622 9.279022 5.640851 6.817417 38 H 11.046503 9.108787 10.906909 7.030396 8.943289 39 H 9.448901 7.389558 9.498251 5.025225 8.085040 40 H 7.131758 6.464404 7.579272 2.761445 5.629921 41 H 3.369445 5.293523 4.221830 3.170554 4.522596 42 H 3.390731 8.017114 4.853209 6.933337 6.064452 43 H 2.136241 8.028756 4.131004 6.557885 4.576308 44 H 2.806412 5.154478 2.687446 3.641702 2.564517 45 H 4.106429 4.594262 3.791866 2.555337 3.019855 46 H 4.248283 7.414989 6.252106 2.655729 3.062789 47 H 4.428772 8.594208 6.840469 3.887191 2.514400 48 H 3.065552 7.890632 5.742567 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811203 10.096623 7.340883 5.439275 42 H 11.095205 12.250927 13.927997 11.582123 9.496002 43 H 9.728919 11.173583 13.144600 11.552266 9.241163 44 H 6.036966 7.111131 9.066923 8.311509 6.116881 45 H 4.828997 5.526259 7.347024 6.683761 4.608266 46 H 5.810309 6.879188 8.455282 6.376658 4.040552 47 H 5.373039 6.965498 8.863761 7.540643 5.153427 48 H 6.703480 8.112981 9.925164 8.087675 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473490 5.985211 4.530346 0.000000 45 H 4.567442 7.199672 6.085386 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767563 4.406541 47 H 4.897051 6.874098 5.985666 4.912792 4.822182 48 H 3.556630 5.132390 4.544114 4.416968 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586858484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000015 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000090 -0.000000182 -0.000000105 2 9 0.000000015 0.000000686 0.000000186 3 9 0.000000177 0.000000913 0.000000279 4 8 -0.000000171 0.000000261 -0.000000081 5 7 0.000000221 0.000000239 0.000000534 6 7 0.000000147 -0.000000579 0.000000556 7 7 -0.000000125 0.000000068 0.000000532 8 7 0.000000009 -0.000000262 -0.000000269 9 7 -0.000000338 -0.000001328 -0.000000569 10 6 -0.000000105 -0.000000117 0.000000726 11 6 0.000000281 0.000000285 0.000000646 12 6 0.000000270 0.000000215 0.000000407 13 6 0.000000182 0.000000180 0.000000227 14 6 -0.000000011 0.000000123 -0.000000035 15 6 -0.000000069 0.000000483 -0.000000308 16 6 -0.000000128 0.000000149 -0.000000252 17 6 -0.000000130 -0.000000304 -0.000000427 18 6 -0.000000192 -0.000000368 -0.000000087 19 6 -0.000000545 -0.000001037 -0.000000768 20 6 -0.000000251 -0.000000513 -0.000000426 21 6 -0.000000250 -0.000000792 -0.000000431 22 6 -0.000000258 -0.000001024 -0.000000464 23 6 -0.000000256 -0.000000976 -0.000000409 24 6 -0.000000265 -0.000000706 -0.000000447 25 6 -0.000000200 -0.000000537 -0.000000436 26 6 0.000000403 0.000000420 0.000000196 27 6 0.000000140 0.000000536 0.000000200 28 6 0.000000231 0.000000838 0.000000105 29 6 0.000000291 0.000000929 0.000000421 30 6 0.000000224 0.000000880 0.000000430 31 6 0.000000261 0.000000698 0.000000036 32 1 0.000000166 -0.000000299 0.000000751 33 1 0.000000316 0.000000290 0.000000866 34 1 0.000000006 0.000000002 -0.000000199 35 1 0.000000155 0.000000285 0.000000049 36 1 -0.000000188 -0.000000491 -0.000000362 37 1 -0.000000252 -0.000000829 -0.000000360 38 1 -0.000000364 -0.000001154 -0.000000495 39 1 -0.000000264 -0.000000665 -0.000000525 40 1 -0.000000155 -0.000000330 -0.000000408 41 1 0.000000116 0.000000456 0.000000146 42 1 0.000000335 0.000001136 0.000000424 43 1 0.000000315 0.000000985 0.000000441 44 1 0.000000220 0.000000089 0.000000515 45 1 0.000000031 0.000000020 0.000000314 46 1 0.000000028 0.000000350 -0.000000372 47 1 0.000000009 0.000000402 -0.000000478 48 1 0.000000057 0.000000573 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001328 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000637 RMS 0.000000097 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= -7.28D-12 DEPred=-2.16D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.05422189D-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= 2.33368367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 0.00000 0.00000 -0.00001 -0.00001 1.26254 D6 -0.84226 0.00000 0.00000 -0.00001 -0.00001 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00001 -0.00001 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.437801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964433 7.977242 6.694370 2 9 0 -2.005369 10.811614 2.790469 3 9 0 2.380434 9.362864 -0.051215 4 8 0 1.084753 8.431519 4.468645 5 7 0 1.112912 11.206997 5.095348 6 7 0 2.111553 10.935086 5.962612 7 7 0 2.702773 12.624648 4.577902 8 7 0 -0.487059 7.380674 6.491408 9 7 0 3.763373 4.203132 11.978403 10 6 0 3.037993 11.809903 5.611563 11 6 0 1.483535 12.211774 4.279372 12 6 0 -0.111168 10.438704 5.109432 13 6 0 -0.054417 9.196615 4.176827 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363113 7.114366 3.453559 16 6 0 -1.472201 7.893350 5.806945 17 6 0 -2.182729 7.278559 8.051755 18 6 0 -0.862550 7.032620 7.771373 19 6 0 2.980396 4.686044 11.266896 20 6 0 0.125099 6.437943 8.682747 21 6 0 -0.109193 6.369110 10.064295 22 6 0 0.820804 5.793646 10.914439 23 6 0 2.016783 5.278598 10.393134 24 6 0 2.266421 5.349695 9.015740 25 6 0 1.326843 5.924534 8.174061 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293444 1.967009 28 6 0 1.293248 9.720937 0.652490 29 6 0 0.324978 10.502245 0.040656 30 6 0 -0.793876 10.863904 0.784495 31 6 0 -0.902673 10.436148 2.097907 32 1 0 3.987996 11.865129 6.126082 33 1 0 0.841833 12.607258 3.504418 34 1 0 0.914042 7.995891 5.326335 35 1 0 -2.211645 8.972416 4.139679 36 1 0 -2.732905 7.070625 8.958189 37 1 0 -1.018919 6.784545 10.485368 38 1 0 0.632218 5.747671 11.981607 39 1 0 3.191817 4.952211 8.612756 40 1 0 1.515712 5.973333 7.107562 41 1 0 1.958475 8.684672 2.413071 42 1 0 0.446214 10.817721 -0.989481 43 1 0 -1.583696 11.472982 0.358739 44 1 0 -0.939512 11.090513 4.826738 45 1 0 -0.259649 10.114520 6.140920 46 1 0 -0.479556 6.497708 3.633351 47 1 0 -2.255042 6.509369 3.635956 48 1 0 -1.366253 7.421434 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918730 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793259 0.000000 5 N 5.441776 3.897752 5.612001 2.845493 0.000000 6 N 5.920299 5.198729 6.221760 3.090972 1.350321 7 N 7.628567 5.352440 5.672024 4.495805 2.192064 8 N 2.556261 5.270063 7.413333 2.768833 4.376030 9 N 9.350309 12.703092 13.162335 9.025006 10.171309 10 C 7.203532 5.864354 6.203824 4.066312 2.082284 11 C 6.599082 4.043480 5.260674 3.805940 1.346386 12 C 4.088024 3.017391 5.830762 2.422731 1.445284 13 C 4.036470 2.887286 4.881852 1.402939 2.499595 14 C 2.847954 3.007963 5.879388 2.439124 3.847642 15 C 3.716401 3.810751 5.599404 2.959279 5.057252 16 C 1.738193 4.230798 7.163819 2.935760 4.262562 17 C 1.715142 6.339958 9.530211 4.984419 5.918971 18 C 2.543650 6.355803 8.782930 4.081288 5.337507 19 C 8.190297 11.585778 12.261004 7.989885 9.170514 20 C 3.983503 7.641128 9.482816 4.759615 6.048891 21 C 4.700518 8.731544 10.839019 6.081968 7.041954 22 C 6.074956 9.958220 11.636895 6.969670 7.953082 23 C 6.765799 10.227046 11.220423 6.775630 8.001839 24 C 6.297189 9.318516 9.916058 5.618723 7.141992 25 C 4.981781 7.998140 8.977045 4.480367 6.117896 26 C 5.265523 2.375786 3.626384 2.357950 3.023882 27 C 6.424483 3.625303 2.348207 2.647748 3.667830 28 C 7.594250 4.079387 1.343648 4.033498 4.688270 29 C 7.840139 3.617692 2.351920 4.946944 5.164052 30 C 6.926092 2.344009 3.609401 4.797781 4.726204 31 C 5.605760 1.355196 4.068102 3.686298 3.693433 32 H 7.985917 6.939498 6.855989 4.792244 3.124365 33 H 6.789735 3.441020 5.053306 4.292498 2.136650 34 H 4.112716 4.783500 5.739074 0.977009 3.225539 35 H 2.843151 2.290320 6.229224 3.356638 4.118171 36 H 2.449579 7.250178 10.609899 6.048351 6.842618 37 H 4.424840 8.740814 11.367625 6.583229 7.290754 38 H 6.772131 10.820231 12.685215 7.990771 8.800902 39 H 7.122529 9.759219 9.755849 5.806803 7.471034 40 H 4.925249 7.378636 7.967732 3.632119 5.621609 41 H 6.562392 4.514240 2.590502 2.247856 3.777792 42 H 8.873691 4.505365 2.595797 5.991062 6.133610 43 H 7.366604 2.555098 4.509434 5.767360 5.456914 44 H 4.157019 2.315216 6.148271 3.360971 2.073202 45 H 3.491434 3.841744 6.773298 2.726979 2.042217 46 H 4.211113 4.652777 5.474001 2.623814 5.181775 47 H 3.465802 4.391640 6.574596 3.942367 5.961598 48 H 4.611161 3.471378 4.882544 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434665 6.429292 0.000000 9 N 9.178097 11.261183 7.633483 0.000000 10 C 1.321678 1.358174 5.728716 9.946146 0.000000 11 C 2.204004 1.321411 5.667087 11.340683 2.086281 12 C 2.432036 3.602658 3.376788 10.053715 3.471244 13 C 3.301929 4.417507 2.973568 10.018732 4.295432 14 C 4.608446 5.901385 2.478528 10.053491 5.729356 15 C 5.741651 6.939653 3.172840 10.364802 6.787841 16 C 4.703157 6.428541 1.304543 8.894709 5.976572 17 C 6.014613 8.032214 2.306601 7.760989 7.331000 18 C 5.229354 7.360745 1.378566 6.863255 6.534634 19 C 8.242623 10.384659 6.487646 1.162970 9.095905 20 C 5.618668 7.859356 2.462813 5.393771 6.839231 21 C 6.527147 8.782905 3.732501 4.832395 7.702846 22 C 7.254035 9.505583 4.877742 3.510052 8.320563 23 C 7.185705 9.394251 5.090325 2.592351 8.158691 24 C 6.367274 8.532864 4.251915 3.511815 7.342891 25 C 5.532803 7.727683 2.870872 4.834555 6.643192 26 C 4.040201 4.387069 4.430798 11.355582 4.673303 27 C 4.418567 4.497351 5.187960 11.523988 4.802053 28 C 5.508282 5.082042 6.537529 12.838380 5.656881 29 C 6.200707 5.544827 7.212199 13.928790 6.332884 30 C 5.937969 5.451303 6.692972 13.799927 6.235279 31 C 4.926504 4.892765 5.367635 12.579614 5.455440 32 H 2.100652 2.150704 6.345858 9.643978 1.081798 33 H 3.232811 2.148434 6.164839 12.287114 3.146260 34 H 3.236935 5.018476 1.923271 8.170295 4.374838 35 H 5.085784 6.138595 3.322419 10.949543 6.146256 36 H 6.883046 8.920801 3.350368 7.716595 8.183149 37 H 6.890730 9.102525 4.073077 5.635881 8.091152 38 H 8.082451 10.314789 5.836246 3.491381 9.116791 39 H 6.632121 8.682482 4.892001 3.495051 7.487240 40 H 5.126883 7.214450 2.524152 5.648954 6.214572 41 H 4.205596 4.556741 4.930910 10.716223 4.600302 42 H 7.149736 6.273180 8.285408 14.930585 7.160692 43 H 6.734062 6.123846 7.453806 14.712528 7.004690 44 H 3.259351 3.960017 4.091301 10.986331 4.117526 45 H 2.515497 4.185656 2.765587 9.230678 3.745529 46 H 5.641775 6.968414 2.991349 9.638850 6.671273 47 H 6.638332 7.928672 3.469660 10.542128 7.746928 48 H 6.090840 6.953591 4.180231 11.327966 6.995630 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386295 1.554270 0.000000 14 C 4.798904 2.545023 1.566303 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673557 18 C 6.672467 4.387699 4.272788 3.671321 4.347501 19 C 10.377990 8.975813 8.934451 8.921990 9.263425 20 C 7.387299 5.369403 5.286381 4.934339 5.478753 21 C 8.374893 6.411884 6.531467 6.147078 6.769752 22 C 9.255036 7.492879 7.598791 7.345469 7.885336 23 C 9.259123 7.685855 7.634344 7.544826 7.934194 24 C 8.374618 6.841797 6.603042 6.599906 6.872077 25 C 7.397469 5.642478 5.347175 5.237729 5.561898 26 C 3.316202 2.517893 1.524982 2.537843 2.998740 27 C 3.735578 3.585939 2.534091 3.623081 3.665551 28 C 4.403946 4.727780 3.809470 4.770809 4.657945 29 C 4.715025 5.087903 4.353908 5.125972 5.096595 30 C 4.383779 4.399087 3.851566 4.424421 4.637560 31 C 3.688580 3.113803 2.564739 3.127536 3.617186 32 H 3.130946 4.457736 5.221270 6.632458 7.638488 33 H 1.081084 2.861277 3.589969 4.875660 5.919141 34 H 4.381109 2.658088 1.923804 2.480358 3.077306 35 H 4.916025 2.739055 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615769 6.563351 6.822466 6.313260 7.047949 38 H 10.091273 8.353754 8.560449 8.276653 8.864356 39 H 8.625409 7.299629 6.944816 7.075911 7.213849 40 H 6.849660 5.155463 4.630774 4.613401 4.789711 41 H 4.018593 3.824972 2.724821 3.863038 3.818562 42 H 5.547993 6.136046 5.437770 6.176813 6.060454 43 H 5.032403 5.080074 4.700886 5.099369 5.350150 44 H 2.725435 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730024 4.176178 46 H 6.076316 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880677 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909045 11.868539 8.753722 29 C 6.579230 8.992133 8.556430 12.919284 9.552185 30 C 5.874463 8.221720 7.968683 12.739380 9.100331 31 C 4.532896 6.859827 6.616179 11.498359 7.771877 32 H 6.759484 7.926076 7.041869 8.887209 7.135324 33 H 5.733874 7.630287 7.224154 11.294916 8.086362 34 H 2.436321 4.187180 3.172125 7.107402 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768498 6.907813 42 H 7.643537 10.058875 9.632882 13.936940 10.622503 43 H 6.519903 8.782626 8.670871 13.633831 9.877283 44 H 3.386209 5.145612 5.014308 9.892347 6.135847 45 H 2.552531 3.923289 3.538357 8.138910 4.486216 46 H 2.767250 4.799252 4.189993 8.574637 5.085821 47 H 2.690992 4.482874 4.394826 9.432155 5.580347 48 H 3.436271 5.707382 5.404082 10.242606 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930656 6.719313 27 C 8.705468 9.614344 9.370980 8.149450 7.063852 28 C 10.088788 10.997927 10.730238 9.486768 8.425428 29 C 10.851020 11.859844 11.718468 10.529488 9.386770 30 C 10.333762 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194819 9.152681 7.889553 32 H 7.905865 8.355978 8.091712 7.332450 6.823974 33 H 9.102248 10.066487 10.126409 9.223684 8.166982 34 H 5.112894 6.007119 5.854243 4.737404 3.545486 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676758 7.403522 6.419215 42 H 11.928310 12.926135 12.755880 11.546294 10.425415 43 H 11.064424 12.225354 12.329757 11.281033 10.016775 44 H 7.100217 8.259275 8.573377 7.796329 6.559594 45 H 5.426195 6.528691 6.830051 6.111397 4.920020 46 H 6.442883 7.429729 7.308392 6.150482 4.920331 47 H 6.778486 7.934065 8.088432 7.122537 5.810880 48 H 7.832890 8.935628 8.935817 7.822522 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645104 5.637780 6.466794 7.232397 7.238874 33 H 3.156642 3.668891 4.082660 4.086058 3.621161 34 H 3.196446 3.611172 4.996439 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104273 36 H 7.302355 8.315330 9.603057 10.032401 9.217270 37 H 8.342478 9.148849 10.519220 11.167782 10.526098 38 H 10.060717 10.638000 12.023838 12.856387 12.392937 39 H 8.154356 8.188483 9.471596 10.606721 10.588461 40 H 5.900464 6.128599 7.467394 8.477621 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739533 3.988571 4.928011 4.985135 4.051208 45 H 3.462576 4.491582 5.717452 6.140468 5.434911 46 H 3.324001 3.654299 4.734720 5.439765 5.222877 47 H 4.008389 4.727614 5.639646 5.960348 5.406275 48 H 2.666763 3.192210 3.928300 4.235709 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495138 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005975 4.958760 0.000000 35 H 2.832800 7.123842 4.789505 3.483055 0.000000 36 H 7.857479 8.728036 8.554337 5.229408 5.206396 37 H 9.148618 8.359719 9.279011 5.640861 6.817414 38 H 11.046503 9.108881 10.906906 7.030403 8.943286 39 H 9.448897 7.389579 9.498278 5.025217 8.085039 40 H 7.131756 6.464422 7.579295 2.761434 5.629921 41 H 3.369445 5.293460 4.221920 3.170546 4.522595 42 H 3.390731 8.017014 4.853254 6.933334 6.064458 43 H 2.136240 8.028685 4.130989 6.557886 4.576315 44 H 2.806433 5.154480 2.687422 3.641695 2.564509 45 H 4.106444 4.594273 3.791853 2.555325 3.019876 46 H 4.248285 7.414980 6.252143 2.655723 3.062789 47 H 4.428780 8.594208 6.840481 3.887187 2.514403 48 H 3.065557 7.890610 5.742594 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811204 10.096623 7.340877 5.439268 42 H 11.095209 12.250929 13.927998 11.582119 9.496001 43 H 9.728925 11.173586 13.144600 11.552263 9.241163 44 H 6.036941 7.111101 9.066888 8.311471 6.116847 45 H 4.829006 5.526251 7.347001 6.683713 4.608224 46 H 5.810311 6.879194 8.455293 6.376677 4.040570 47 H 5.373037 6.965498 8.863765 7.540659 5.153442 48 H 6.703479 8.112983 9.925170 8.087691 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473498 5.985236 4.530371 0.000000 45 H 4.567428 7.199677 6.085404 1.772527 0.000000 46 H 3.495123 6.394540 6.057686 4.767555 4.406539 47 H 4.897051 6.874107 5.985676 4.912785 4.822193 48 H 3.556635 5.132398 4.544121 4.416970 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583515491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000015 -0.000007 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2273 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2818 2697. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000046 0.000000028 -0.000000333 2 9 0.000000382 0.000000442 0.000000465 3 9 0.000000294 0.000000862 0.000000162 4 8 0.000000252 0.000000017 0.000000109 5 7 0.000000021 -0.000000181 0.000000456 6 7 0.000000018 0.000000278 0.000000429 7 7 0.000000538 0.000000045 0.000001102 8 7 -0.000000185 -0.000000029 -0.000000188 9 7 -0.000000499 -0.000001255 -0.000000715 10 6 0.000000386 -0.000000164 0.000000628 11 6 0.000000108 0.000000033 0.000000744 12 6 -0.000000100 -0.000000069 0.000000229 13 6 -0.000000039 0.000000310 -0.000000024 14 6 0.000000079 0.000000409 -0.000000156 15 6 0.000000103 0.000000362 -0.000000313 16 6 0.000000059 -0.000000130 -0.000000097 17 6 -0.000000159 -0.000000407 -0.000000190 18 6 -0.000000095 -0.000000348 -0.000000538 19 6 -0.000000170 -0.000001246 -0.000000373 20 6 -0.000000153 -0.000000611 -0.000000320 21 6 -0.000000262 -0.000000796 -0.000000368 22 6 -0.000000371 -0.000000938 -0.000000464 23 6 -0.000000380 -0.000000900 -0.000000626 24 6 -0.000000255 -0.000000709 -0.000000545 25 6 -0.000000215 -0.000000502 -0.000000407 26 6 -0.000000135 0.000000576 0.000000183 27 6 0.000000184 0.000000630 0.000000126 28 6 0.000000215 0.000000779 0.000000397 29 6 0.000000264 0.000000988 0.000000273 30 6 0.000000313 0.000000863 0.000000310 31 6 0.000000132 0.000000589 0.000000565 32 1 0.000000061 -0.000000237 0.000000692 33 1 0.000000161 0.000000359 0.000000608 34 1 -0.000000043 -0.000000003 0.000000066 35 1 -0.000000029 0.000000398 -0.000000080 36 1 -0.000000185 -0.000000490 -0.000000374 37 1 -0.000000255 -0.000000833 -0.000000352 38 1 -0.000000336 -0.000001176 -0.000000461 39 1 -0.000000258 -0.000000687 -0.000000528 40 1 -0.000000176 -0.000000351 -0.000000407 41 1 0.000000117 0.000000488 0.000000024 42 1 0.000000321 0.000001133 0.000000394 43 1 0.000000298 0.000000974 0.000000464 44 1 0.000000030 0.000000246 0.000000290 45 1 0.000000051 -0.000000219 0.000000202 46 1 -0.000000067 0.000000363 -0.000000403 47 1 -0.000000046 0.000000459 -0.000000419 48 1 0.000000073 0.000000650 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000688 RMS 0.000000105 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= -4.18D-11 DEPred=-2.44D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.21385056D-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= 2.33368444D-03 Quartic linear search produced a step of -0.16321. Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 -0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 -0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 -0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 -0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 -0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 -0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 -0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 -0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.191185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694373 2 9 0 -2.005365 10.811608 2.790473 3 9 0 2.380435 9.362862 -0.051218 4 8 0 1.084758 8.431521 4.468650 5 7 0 1.112910 11.207006 5.095343 6 7 0 2.111554 10.935100 5.962605 7 7 0 2.702764 12.624667 4.577897 8 7 0 -0.487056 7.380676 6.491410 9 7 0 3.763364 4.203110 11.978402 10 6 0 3.037989 11.809921 5.611555 11 6 0 1.483527 12.211786 4.279368 12 6 0 -0.111167 10.438707 5.109428 13 6 0 -0.054412 9.196616 4.176828 14 6 0 -1.350905 8.340588 4.375888 15 6 0 -1.363108 7.114366 3.453563 16 6 0 -1.472197 7.893354 5.806947 17 6 0 -2.182727 7.278565 8.051758 18 6 0 -0.862548 7.032623 7.771375 19 6 0 2.980390 4.686028 11.266895 20 6 0 0.125099 6.437941 8.682749 21 6 0 -0.109192 6.369109 10.064297 22 6 0 0.820803 5.793641 10.914440 23 6 0 2.016779 5.278587 10.393134 24 6 0 2.266416 5.349683 9.015740 25 6 0 1.326841 5.924527 8.174062 26 6 0 0.065217 9.648512 2.725261 27 6 0 1.182094 9.293442 1.967009 28 6 0 1.293249 9.720934 0.652489 29 6 0 0.324976 10.502238 0.040655 30 6 0 -0.793877 10.863896 0.784496 31 6 0 -0.902670 10.436142 2.097908 32 1 0 3.987992 11.865151 6.126074 33 1 0 0.841822 12.607269 3.504416 34 1 0 0.914046 7.995896 5.326342 35 1 0 -2.211639 8.972418 4.139679 36 1 0 -2.732903 7.070632 8.958192 37 1 0 -1.018916 6.784548 10.485370 38 1 0 0.632217 5.747666 11.981608 39 1 0 3.191809 4.952195 8.612755 40 1 0 1.515709 5.973325 7.107563 41 1 0 1.958481 8.684673 2.413070 42 1 0 0.446209 10.817713 -0.989483 43 1 0 -1.583700 11.472973 0.358740 44 1 0 -0.939513 11.090512 4.826731 45 1 0 -0.259647 10.114526 6.140918 46 1 0 -0.479551 6.497709 3.633355 47 1 0 -2.255037 6.509369 3.635962 48 1 0 -1.366250 7.421432 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642855 4.246169 4.793264 0.000000 5 N 5.441773 3.897744 5.612002 2.845497 0.000000 6 N 5.920299 5.198720 6.221760 3.090974 1.350321 7 N 7.628565 5.352433 5.672034 4.495815 2.192064 8 N 2.556261 5.270056 7.413336 2.768832 4.376036 9 N 9.350309 12.703090 13.162343 9.025007 10.171330 10 C 7.203531 5.864346 6.203828 4.066317 2.082285 11 C 6.599079 4.043473 5.260683 3.805950 1.346386 12 C 4.088021 3.017382 5.830762 2.422732 1.445284 13 C 4.036468 2.887282 4.881853 1.402939 2.499596 14 C 2.847954 3.007955 5.879388 2.439124 3.847642 15 C 3.716402 3.810745 5.599405 2.959281 5.057253 16 C 1.738193 4.230790 7.163820 2.935759 4.262563 17 C 1.715142 6.339950 9.530212 4.984418 5.918974 18 C 2.543650 6.355796 8.782933 4.081287 5.337514 19 C 8.190297 11.585776 12.261011 7.989885 9.170533 20 C 3.983503 7.641122 9.482820 4.759614 6.048903 21 C 4.700519 8.731539 10.839023 6.081966 7.041965 22 C 6.074956 9.958215 11.636900 6.969669 7.953096 23 C 6.765799 10.227043 11.220429 6.775630 8.001857 24 C 6.297189 9.318513 9.916064 5.618724 7.142011 25 C 4.981781 7.998136 8.977050 4.480368 6.117913 26 C 5.265521 2.375785 3.626384 2.357952 3.023881 27 C 6.424483 3.625302 2.348207 2.647753 3.667831 28 C 7.594248 4.079387 1.343648 4.033502 4.688271 29 C 7.840134 3.617693 2.351920 4.946947 5.164050 30 C 6.926085 2.344010 3.609401 4.797782 4.726200 31 C 5.605754 1.355196 4.068102 3.686298 3.693428 32 H 7.985918 6.939490 6.855992 4.792249 3.124365 33 H 6.789729 3.441015 5.053319 4.292509 2.136650 34 H 4.112714 4.783494 5.739080 0.977009 3.225543 35 H 2.843151 2.290311 6.229222 3.356639 4.118168 36 H 2.449579 7.250170 10.609901 6.048350 6.842622 37 H 4.424841 8.740809 11.367628 6.583227 7.290762 38 H 6.772131 10.820227 12.685220 7.990770 8.800915 39 H 7.122529 9.759217 9.755857 5.806805 7.471055 40 H 4.925248 7.378631 7.967738 3.632121 5.621627 41 H 6.562395 4.514239 2.590502 2.247863 3.777796 42 H 8.873686 4.505366 2.595797 5.991066 6.133608 43 H 7.366595 2.555099 4.509434 5.767361 5.456908 44 H 4.157013 2.315205 6.148269 3.360971 2.073202 45 H 3.491431 3.841735 6.773298 2.726978 2.042218 46 H 4.211115 4.652771 5.474002 2.623816 5.181778 47 H 3.465803 4.391634 6.574596 3.942368 5.961598 48 H 4.611161 3.471374 4.882544 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434674 6.429302 0.000000 9 N 9.178124 11.261214 7.633483 0.000000 10 C 1.321678 1.358174 5.728726 9.946179 0.000000 11 C 2.204004 1.321411 5.667094 11.340708 2.086281 12 C 2.432037 3.602659 3.376791 10.053728 3.471245 13 C 3.301929 4.417511 2.973569 10.018736 4.295434 14 C 4.608447 5.901387 2.478528 10.053491 5.729358 15 C 5.741653 6.939658 3.172839 10.364796 6.787844 16 C 4.703160 6.428544 1.304543 8.894709 5.976576 17 C 6.014619 8.032218 2.306601 7.760989 7.331006 18 C 5.229365 7.360754 1.378566 6.863256 6.534645 19 C 8.242649 10.384688 6.487647 1.162970 9.095935 20 C 5.618685 7.859372 2.462813 5.393771 6.839249 21 C 6.527163 8.782919 3.732501 4.832395 7.702862 22 C 7.254054 9.505602 4.877742 3.510052 8.320585 23 C 7.185729 9.394277 5.090325 2.592351 8.158719 24 C 6.367299 8.532892 4.251915 3.511815 7.342920 25 C 5.532825 7.727706 2.870872 4.834555 6.643217 26 C 4.040198 4.387073 4.430798 11.355585 4.673303 27 C 4.418566 4.497358 5.187962 11.523993 4.802055 28 C 5.508281 5.082049 6.537530 12.838385 5.656883 29 C 6.200704 5.544831 7.212198 13.928795 6.332883 30 C 5.937964 5.451303 6.692969 13.799929 6.235276 31 C 4.926499 4.892764 5.367632 12.579615 5.455436 32 H 2.100652 2.150704 6.345868 9.644017 1.081798 33 H 3.232811 2.148434 6.164846 12.287136 3.146260 34 H 3.236939 5.018485 1.923270 8.170296 4.374845 35 H 5.085782 6.138592 3.322419 10.949545 6.146255 36 H 6.883052 8.920805 3.350368 7.716595 8.183156 37 H 6.890742 9.102534 4.073077 5.635882 8.091163 38 H 8.082469 10.314807 5.836246 3.491381 9.116812 39 H 6.632149 8.682515 4.892001 3.495051 7.487274 40 H 5.126906 7.214475 2.524153 5.648954 6.214598 41 H 4.205598 4.556752 4.930914 10.716229 4.600307 42 H 7.149733 6.273184 8.285407 14.930590 7.160692 43 H 6.734056 6.123843 7.453802 14.712529 7.004685 44 H 3.259352 3.960017 4.091302 10.986344 4.117527 45 H 2.515498 4.185657 2.765591 9.230692 3.745530 46 H 5.641779 6.968422 2.991349 9.638844 6.671279 47 H 6.638334 7.928675 3.469656 10.542119 7.746932 48 H 6.090841 6.953596 4.180230 11.327962 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386299 1.554270 0.000000 14 C 4.798906 2.545022 1.566302 0.000000 15 C 5.896523 3.919246 2.563506 1.534423 0.000000 16 C 5.451482 2.969471 2.523073 1.504214 2.481359 17 C 7.211727 4.789066 4.819100 3.915589 4.673557 18 C 6.672474 4.387703 4.272788 3.671321 4.347499 19 C 10.378014 8.975825 8.934455 8.921990 9.263420 20 C 7.387312 5.369410 5.286382 4.934339 5.478750 21 C 8.374904 6.411891 6.531469 6.147078 6.769750 22 C 9.255051 7.492888 7.598793 7.345469 7.885333 23 C 9.259143 7.685866 7.634346 7.544826 7.934190 24 C 8.374640 6.841808 6.603045 6.599905 6.872071 25 C 7.397487 5.642488 5.347177 5.237728 5.561893 26 C 3.316207 2.517891 1.524981 2.537841 2.998739 27 C 3.735586 3.585939 2.534092 3.623081 3.665552 28 C 4.403953 4.727779 3.809470 4.770808 4.657944 29 C 4.715028 5.087900 4.353908 5.125969 5.096592 30 C 4.383778 4.399082 3.851565 4.424417 4.637555 31 C 3.688579 3.113798 2.564737 3.127531 3.617181 32 H 3.130946 4.457737 5.221271 6.632460 7.638492 33 H 1.081084 2.861278 3.589975 4.875662 5.919145 34 H 4.381117 2.658089 1.923804 2.480358 3.077309 35 H 4.916022 2.739052 2.169165 1.093557 2.154789 36 H 8.130261 5.747209 5.878398 4.951789 5.672670 37 H 8.615776 6.563356 6.822466 6.313260 7.047948 38 H 10.091287 8.353762 8.560451 8.276654 8.864353 39 H 8.625435 7.299641 6.944819 7.075910 7.213843 40 H 6.849680 5.155473 4.630776 4.613400 4.789705 41 H 4.018604 3.824974 2.724823 3.863040 3.818565 42 H 5.547996 6.136044 5.437770 6.176809 6.060451 43 H 5.032400 5.080069 4.700884 5.099363 5.350144 44 H 2.725434 1.091295 2.189205 2.816839 4.227855 45 H 3.301897 1.091380 2.177689 2.730023 4.176178 46 H 6.076322 4.224449 2.785715 2.169520 1.092367 47 H 6.848970 4.712428 3.515193 2.172167 1.093082 48 H 5.880680 4.241902 2.830543 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767793 27 C 4.873463 7.239193 6.556107 10.533281 7.373757 28 C 6.128310 8.532101 7.909047 11.868544 8.753724 29 C 6.579228 8.992131 8.556429 12.919288 9.552186 30 C 5.874458 8.221715 7.968680 12.739382 9.100330 31 C 4.532891 6.859822 6.616176 11.498360 7.771876 32 H 6.759489 7.926084 7.041881 8.887245 7.135344 33 H 5.733875 7.630288 7.224160 11.294937 8.086373 34 H 2.436319 4.187177 3.172124 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890208 7.135932 6.276854 9.768504 6.907818 42 H 7.643534 10.058872 9.632880 13.936945 10.622503 43 H 6.519897 8.782620 8.670866 13.633832 9.877280 44 H 3.386206 5.145611 5.014311 9.892359 6.135853 45 H 2.552531 3.923291 3.538362 8.138923 4.486225 46 H 2.767251 4.799253 4.189992 8.574632 5.085819 47 H 2.690990 4.482872 4.394822 9.432147 5.580341 48 H 3.436270 5.707381 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038867 7.930658 6.719315 27 C 8.705471 9.614347 9.370984 8.149454 7.063855 28 C 10.088791 10.997931 10.730242 9.486773 8.425431 29 C 10.851021 11.859846 11.718471 10.529491 9.386772 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979627 10.112093 10.194819 9.152681 7.889552 32 H 7.905884 8.356003 8.091743 7.332484 6.824002 33 H 9.102258 10.066500 10.126427 9.223704 8.166999 34 H 5.112892 6.007118 5.854244 4.737405 3.545487 35 H 6.804307 8.074510 8.404142 7.546731 6.171444 36 H 2.932484 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051280 8.676764 7.403528 6.419221 42 H 11.928310 12.926136 12.755884 11.546298 10.425418 43 H 11.064421 12.225352 12.329757 11.281033 10.016773 44 H 7.100223 8.259283 8.573387 7.796339 6.559603 45 H 5.426203 6.528701 6.830063 6.111410 4.920032 46 H 6.442881 7.429726 7.308388 6.150477 4.920326 47 H 6.778481 7.934059 8.088424 7.122528 5.810872 48 H 7.832888 8.935626 8.935813 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645103 5.637781 6.466796 7.232396 7.238871 33 H 3.156650 3.668903 4.082671 4.086065 3.621163 34 H 3.196447 3.611177 4.996444 5.879391 5.636559 35 H 2.764373 4.042398 5.000501 5.057348 4.104266 36 H 7.302354 8.315331 9.603057 10.032398 9.217265 37 H 8.342478 9.148851 10.519222 11.167782 10.526096 38 H 10.060719 10.638003 12.023842 12.856389 12.392937 39 H 8.154359 8.188488 9.471602 10.606725 10.588463 40 H 5.900466 6.128603 7.467398 8.477623 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988570 4.928008 4.985130 4.051201 45 H 3.462574 4.491582 5.717451 6.140465 5.434907 46 H 3.323999 3.654299 4.734719 5.439762 5.222872 47 H 4.008388 4.727615 5.639645 5.960345 5.406270 48 H 2.666762 3.192212 3.928300 4.235706 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495135 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005982 4.958768 0.000000 35 H 2.832793 7.123841 4.789502 3.483055 0.000000 36 H 7.857474 8.728043 8.554337 5.229405 5.206397 37 H 9.148616 8.359732 9.279016 5.640858 6.817416 38 H 11.046502 9.108904 10.906919 7.030401 8.943288 39 H 9.448898 7.389618 9.498301 5.025220 8.085039 40 H 7.131755 6.464451 7.579314 2.761438 5.629921 41 H 3.369445 5.293464 4.221933 3.170553 4.522596 42 H 3.390731 8.017013 4.853261 6.933337 6.064452 43 H 2.136240 8.028680 4.130987 6.557885 4.576307 44 H 2.806427 5.154481 2.687420 3.641694 2.564501 45 H 4.106439 4.594274 3.791852 2.555324 3.019874 46 H 4.248280 7.414987 6.252149 2.655727 3.062789 47 H 4.428776 8.594212 6.840484 3.887188 2.514403 48 H 3.065554 7.890614 5.742599 3.750288 2.475832 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212967 8.811208 10.096628 7.340884 5.439275 42 H 11.095206 12.250929 13.928000 11.582124 9.496003 43 H 9.728918 11.173582 13.144599 11.552264 9.241161 44 H 6.036940 7.111106 9.066896 8.311483 6.116855 45 H 4.829008 5.526256 7.347010 6.683726 4.608236 46 H 5.810312 6.879194 8.455290 6.376670 4.040564 47 H 5.373034 6.965494 8.863759 7.540649 5.153433 48 H 6.703478 8.112982 9.925168 8.087686 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473499 5.985231 4.530363 0.000000 45 H 4.567430 7.199675 6.085398 1.772527 0.000000 46 H 3.495126 6.394537 6.057681 4.767552 4.406540 47 H 4.897054 6.874104 5.985670 4.912780 4.822192 48 H 3.556638 5.132395 4.544115 4.416965 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2580386210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000007 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3052 2483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000079 -0.000000068 -0.000000280 2 9 0.000000106 0.000000616 0.000000225 3 9 0.000000215 0.000000899 0.000000227 4 8 0.000000098 0.000000261 -0.000000129 5 7 0.000000297 0.000000201 0.000000423 6 7 0.000000052 -0.000000222 0.000000589 7 7 0.000000073 0.000000075 0.000000725 8 7 -0.000000125 -0.000000177 -0.000000237 9 7 -0.000000413 -0.000001281 -0.000000640 10 6 0.000000077 -0.000000188 0.000000776 11 6 0.000000207 0.000000097 0.000000611 12 6 -0.000000020 0.000000081 0.000000421 13 6 -0.000000008 0.000000338 0.000000019 14 6 0.000000017 0.000000289 -0.000000015 15 6 0.000000052 0.000000386 -0.000000299 16 6 -0.000000005 -0.000000028 -0.000000135 17 6 -0.000000153 -0.000000394 -0.000000241 18 6 -0.000000111 -0.000000289 -0.000000417 19 6 -0.000000443 -0.000001110 -0.000000624 20 6 -0.000000197 -0.000000585 -0.000000351 21 6 -0.000000254 -0.000000788 -0.000000356 22 6 -0.000000271 -0.000001008 -0.000000480 23 6 -0.000000284 -0.000000942 -0.000000543 24 6 -0.000000251 -0.000000718 -0.000000411 25 6 -0.000000195 -0.000000536 -0.000000426 26 6 0.000000169 0.000000432 0.000000246 27 6 0.000000124 0.000000575 0.000000205 28 6 0.000000259 0.000000779 0.000000260 29 6 0.000000240 0.000000967 0.000000373 30 6 0.000000262 0.000000882 0.000000346 31 6 0.000000266 0.000000700 0.000000267 32 1 0.000000156 -0.000000275 0.000000728 33 1 0.000000273 0.000000296 0.000000750 34 1 0.000000000 -0.000000065 -0.000000045 35 1 0.000000048 0.000000257 0.000000033 36 1 -0.000000192 -0.000000478 -0.000000363 37 1 -0.000000259 -0.000000831 -0.000000354 38 1 -0.000000354 -0.000001161 -0.000000483 39 1 -0.000000272 -0.000000665 -0.000000535 40 1 -0.000000167 -0.000000331 -0.000000416 41 1 0.000000140 0.000000445 0.000000087 42 1 0.000000325 0.000001128 0.000000415 43 1 0.000000314 0.000000977 0.000000450 44 1 0.000000229 0.000000215 0.000000448 45 1 0.000000047 -0.000000177 0.000000249 46 1 -0.000000036 0.000000351 -0.000000379 47 1 -0.000000025 0.000000447 -0.000000457 48 1 0.000000070 0.000000621 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000048 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= 5.50D-11 DEPred=-3.19D-12 R=-1.72D+01 Trust test=-1.72D+01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.13223756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96931 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 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A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.12029 -0.00000 0.00000 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000020 0.000004 NO Predicted change in Energy=-1.101411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977246 6.694370 2 9 0 -2.005374 10.811611 2.790466 3 9 0 2.380428 9.362862 -0.051219 4 8 0 1.084752 8.431528 4.468647 5 7 0 1.112909 11.206996 5.095354 6 7 0 2.111526 10.935097 5.962650 7 7 0 2.702795 12.624624 4.577918 8 7 0 -0.487058 7.380678 6.491406 9 7 0 3.763378 4.203132 11.978396 10 6 0 3.037982 11.809899 5.611605 11 6 0 1.483561 12.211752 4.279366 12 6 0 -0.111176 10.438711 5.109425 13 6 0 -0.054420 9.196620 4.176824 14 6 0 -1.350911 8.340589 4.375885 15 6 0 -1.363112 7.114367 3.453559 16 6 0 -1.472201 7.893353 5.806944 17 6 0 -2.182726 7.278563 8.051755 18 6 0 -0.862547 7.032624 7.771371 19 6 0 2.980401 4.686045 11.266889 20 6 0 0.125103 6.437946 8.682744 21 6 0 -0.109187 6.369115 10.064293 22 6 0 0.820810 5.793650 10.914436 23 6 0 2.016788 5.278600 10.393128 24 6 0 2.266423 5.349695 9.015734 25 6 0 1.326845 5.924535 8.174057 26 6 0 0.065209 9.648515 2.725257 27 6 0 1.182086 9.293444 1.967006 28 6 0 1.293243 9.720935 0.652487 29 6 0 0.324971 10.502240 0.040651 30 6 0 -0.793883 10.863899 0.784491 31 6 0 -0.902678 10.436146 2.097903 32 1 0 3.987972 11.865128 6.126148 33 1 0 0.841883 12.607224 3.504386 34 1 0 0.914041 7.995901 5.326338 35 1 0 -2.211648 8.972415 4.139677 36 1 0 -2.732901 7.070628 8.958190 37 1 0 -1.018912 6.784550 10.485367 38 1 0 0.632226 5.747675 11.981604 39 1 0 3.191818 4.952210 8.612749 40 1 0 1.515712 5.973333 7.107557 41 1 0 1.958472 8.684674 2.413069 42 1 0 0.446205 10.817714 -0.989487 43 1 0 -1.583705 11.472976 0.358734 44 1 0 -0.939514 11.090524 4.826720 45 1 0 -0.259670 10.114530 6.140913 46 1 0 -0.479555 6.497709 3.633353 47 1 0 -2.255041 6.509370 3.635956 48 1 0 -1.366250 7.421434 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246170 4.793261 0.000000 5 N 5.441769 3.897760 5.612010 2.845484 0.000000 6 N 5.920274 5.198737 6.221805 3.090982 1.350321 7 N 7.628561 5.352463 5.672030 4.495782 2.192064 8 N 2.556261 5.270061 7.413331 2.768831 4.376022 9 N 9.350309 12.703093 13.162333 9.025005 10.171301 10 C 7.203511 5.864371 6.203865 4.066306 2.082285 11 C 6.599086 4.043500 5.260657 3.805912 1.346386 12 C 4.088022 3.017385 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879387 2.439124 3.847641 15 C 3.716402 3.810749 5.599401 2.959282 5.057251 16 C 1.738193 4.230797 7.163818 2.935759 4.262556 17 C 1.715143 6.339957 9.530209 4.984417 5.918962 18 C 2.543650 6.355801 8.782928 4.081286 5.337497 19 C 8.190297 11.585779 12.261002 7.989883 9.170506 20 C 3.983503 7.641127 9.482813 4.759613 6.048882 21 C 4.700519 8.731544 10.839017 6.081965 7.041943 22 C 6.074956 9.958220 11.636893 6.969667 7.953072 23 C 6.765799 10.227046 11.220420 6.775628 8.001830 24 C 6.297189 9.318516 9.916055 5.618723 7.141985 25 C 4.981781 7.998140 8.977043 4.480367 6.117889 26 C 5.265522 2.375786 3.626384 2.357951 3.023888 27 C 6.424481 3.625302 2.348207 2.647750 3.667837 28 C 7.594248 4.079387 1.343648 4.033500 4.688280 29 C 7.840137 3.617692 2.351920 4.946945 5.164064 30 C 6.926090 2.344009 3.609401 4.797781 4.726216 31 C 5.605758 1.355196 4.068102 3.686298 3.693442 32 H 7.985889 6.939516 6.856048 4.792245 3.124366 33 H 6.789751 3.441043 5.053250 4.292461 2.136650 34 H 4.112713 4.783498 5.739076 0.977009 3.225528 35 H 2.843150 2.290319 6.229223 3.356640 4.118173 36 H 2.449579 7.250177 10.609898 6.048349 6.842609 37 H 4.424842 8.740814 11.367623 6.583225 7.290742 38 H 6.772132 10.820231 12.685213 7.990768 8.800891 39 H 7.122529 9.759219 9.755847 5.806803 7.471029 40 H 4.925248 7.378635 7.967730 3.632120 5.621604 41 H 6.562391 4.514240 2.590502 2.247859 3.777796 42 H 8.873689 4.505365 2.595797 5.991064 6.133623 43 H 7.366602 2.555098 4.509434 5.767361 5.456927 44 H 4.157031 2.315207 6.148262 3.360971 2.073203 45 H 3.491423 3.841732 6.773302 2.726983 2.042217 46 H 4.211112 4.652776 5.474000 2.623819 5.181773 47 H 3.465803 4.391636 6.574592 3.942370 5.961596 48 H 4.611162 3.471376 4.882539 3.359587 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429274 0.000000 9 N 9.178081 11.261147 7.633483 0.000000 10 C 1.321678 1.358174 5.728696 9.946111 0.000000 11 C 2.204004 1.321411 5.667075 11.340663 2.086282 12 C 2.432036 3.602659 3.376792 10.053725 3.471245 13 C 3.301939 4.417502 2.973569 10.018734 4.295436 14 C 4.608445 5.901382 2.478528 10.053491 5.729354 15 C 5.741657 6.939648 3.172839 10.364798 6.787843 16 C 4.703143 6.428532 1.304543 8.894709 5.976557 17 C 6.014583 8.032200 2.306601 7.760989 7.330971 18 C 5.229329 7.360725 1.378566 6.863256 6.534606 19 C 8.242606 10.384625 6.487647 1.162970 9.095870 20 C 5.618644 7.859331 2.462813 5.393771 6.839199 21 C 6.527115 8.782878 3.732501 4.832395 7.702807 22 C 7.254006 9.505552 4.877742 3.510052 8.320523 23 C 7.185685 9.394218 5.090325 2.592351 8.158656 24 C 6.367262 8.532832 4.251915 3.511815 7.342862 25 C 5.532791 7.727654 2.870872 4.834555 6.643166 26 C 4.040225 4.387076 4.430797 11.355582 4.673325 27 C 4.418603 4.497352 5.187958 11.523987 4.802082 28 C 5.508322 5.082053 6.537527 12.838378 5.656920 29 C 6.200744 5.544850 7.212197 13.928790 6.332925 30 C 5.937997 5.451330 6.692971 13.799927 6.235314 31 C 4.926525 4.892785 5.367634 12.579614 5.455465 32 H 2.100652 2.150704 6.345834 9.643933 1.081798 33 H 3.232811 2.148434 6.164832 12.287097 3.146260 34 H 3.236933 5.018451 1.923268 8.170294 4.374823 35 H 5.085782 6.138602 3.322419 10.949544 6.146259 36 H 6.883012 8.920787 3.350368 7.716595 8.183117 37 H 6.890693 9.102500 4.073078 5.635881 8.091110 38 H 8.082418 10.314758 5.836246 3.491381 9.116748 39 H 6.632118 8.682449 4.892001 3.495051 7.487217 40 H 5.126881 7.214423 2.524152 5.648955 6.214553 41 H 4.205634 4.556731 4.930908 10.716222 4.600327 42 H 7.149775 6.273206 8.285406 14.930584 7.160737 43 H 6.734087 6.123879 7.453805 14.712528 7.004724 44 H 3.259346 3.960023 4.091315 10.986348 4.117526 45 H 2.515487 4.185657 2.765592 9.230696 3.745524 46 H 5.641785 6.968403 2.991347 9.638844 6.671275 47 H 6.638334 7.928667 3.469659 10.542125 7.746928 48 H 6.090851 6.953589 4.180229 11.327962 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386285 1.554270 0.000000 14 C 4.798902 2.545023 1.566302 0.000000 15 C 5.896511 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481358 17 C 7.211723 4.789067 4.819100 3.915589 4.673557 18 C 6.672458 4.387703 4.272788 3.671321 4.347499 19 C 10.377971 8.975822 8.934453 8.921990 9.263422 20 C 7.387286 5.369409 5.286381 4.934339 5.478750 21 C 8.374882 6.411889 6.531468 6.147078 6.769751 22 C 9.255022 7.492886 7.598792 7.345469 7.885334 23 C 9.259105 7.685863 7.634345 7.544825 7.934191 24 C 8.374598 6.841806 6.603044 6.599906 6.872073 25 C 7.397451 5.642486 5.347177 5.237729 5.561894 26 C 3.316197 2.517892 1.524981 2.537842 2.998738 27 C 3.735561 3.585940 2.534092 3.623080 3.665549 28 C 4.403935 4.727780 3.809470 4.770807 4.657942 29 C 4.715026 5.087901 4.353908 5.125970 5.096592 30 C 4.383790 4.399083 3.851565 4.424420 4.637558 31 C 3.688590 3.113799 2.564737 3.127535 3.617184 32 H 3.130947 4.457736 5.221277 6.632456 7.638492 33 H 1.081084 2.861280 3.589951 4.875657 5.919127 34 H 4.381085 2.658090 1.923805 2.480358 3.077308 35 H 4.916034 2.739054 2.169165 1.093557 2.154789 36 H 8.130259 5.747209 5.878397 4.951789 5.672671 37 H 8.615761 6.563354 6.822465 6.313260 7.047948 38 H 10.091260 8.353760 8.560449 8.276654 8.864354 39 H 8.625387 7.299639 6.944818 7.075911 7.213844 40 H 6.849640 5.155472 4.630776 4.613400 4.789706 41 H 4.018567 3.824975 2.724823 3.863037 3.818560 42 H 5.547995 6.136045 5.437770 6.176811 6.060451 43 H 5.032421 5.080070 4.700885 5.099367 5.350147 44 H 2.725444 1.091295 2.189207 2.816850 4.227863 45 H 3.301902 1.091380 2.177689 2.730018 4.176174 46 H 6.076302 4.224451 2.785717 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880669 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759070 10.299706 6.767791 27 C 4.873461 7.239191 6.556103 10.533276 7.373752 28 C 6.128309 8.532100 7.909043 11.868537 8.753720 29 C 6.579229 8.992132 8.556429 12.919283 9.552184 30 C 5.874461 8.221719 7.968681 12.739380 9.100330 31 C 4.532895 6.859826 6.616178 11.498360 7.771877 32 H 6.759466 7.926038 7.041832 8.887162 7.135282 33 H 5.733876 7.630299 7.224154 11.294901 8.086357 34 H 2.436319 4.187176 3.172122 7.107401 3.783532 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890204 7.135927 6.276848 9.768496 6.907812 42 H 7.643536 10.058873 9.632879 13.936939 10.622501 43 H 6.519902 8.782625 8.670870 13.633831 9.877282 44 H 3.386221 5.145627 5.014324 9.892364 6.135863 45 H 2.552527 3.923286 3.538361 8.138928 4.486226 46 H 2.767248 4.799250 4.189989 8.574631 5.085817 47 H 2.690992 4.482875 4.394825 9.432153 5.580346 48 H 3.436270 5.707382 5.404080 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038864 7.930656 6.719313 27 C 8.705466 9.614342 9.370979 8.149449 7.063850 28 C 10.088786 10.997925 10.730236 9.486766 8.425426 29 C 10.851019 11.859843 11.718466 10.529486 9.386769 30 C 10.333761 11.442484 11.463916 10.369440 9.137860 31 C 8.979629 10.112093 10.194818 9.152681 7.889553 32 H 7.905812 8.355924 8.091665 7.332415 6.823941 33 H 9.102248 10.066483 10.126396 9.223665 8.166966 34 H 5.112891 6.007116 5.854242 4.737404 3.545486 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932484 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676756 7.403520 6.419214 42 H 11.928308 12.926133 12.755879 11.546293 10.425414 43 H 11.064424 12.225354 12.329757 11.281033 10.016774 44 H 7.100233 8.259291 8.573394 7.796344 6.559610 45 H 5.426204 6.528703 6.830067 6.111415 4.920036 46 H 6.442879 7.429725 7.308387 6.150477 4.920325 47 H 6.778486 7.934064 8.088429 7.122534 5.810877 48 H 7.832889 8.935625 8.935813 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645131 5.637820 6.466846 7.232449 7.238916 33 H 3.156615 3.668843 4.082612 4.086027 3.621152 34 H 3.196446 3.611174 4.996441 5.879390 5.636559 35 H 2.764376 4.042399 5.000504 5.057352 4.104272 36 H 7.302354 8.315328 9.603055 10.032400 9.217269 37 H 8.342477 9.148848 10.519218 11.167781 10.526097 38 H 10.060717 10.637998 12.023836 12.856386 12.392937 39 H 8.154356 8.188481 9.471594 10.606720 10.588461 40 H 5.900464 6.128598 7.467393 8.477619 8.320639 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717454 6.140466 5.434905 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008387 4.727611 5.639642 5.960343 5.406271 48 H 2.666760 3.192206 3.928295 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495168 0.000000 33 H 3.120138 4.161998 0.000000 34 H 4.435995 5.005963 4.958731 0.000000 35 H 2.832799 7.123843 4.789517 3.483055 0.000000 36 H 7.857478 8.727991 8.554353 5.229404 5.206396 37 H 9.148618 8.359662 9.279018 5.640856 6.817415 38 H 11.046503 9.108821 10.906905 7.030399 8.943287 39 H 9.448897 7.389552 9.498252 5.025218 8.085039 40 H 7.131756 6.464401 7.579274 2.761437 5.629921 41 H 3.369445 5.293498 4.221865 3.170549 4.522596 42 H 3.390731 8.017072 4.853225 6.933335 6.064456 43 H 2.136241 8.028726 4.130995 6.557886 4.576314 44 H 2.806423 5.154478 2.687438 3.641699 2.564515 45 H 4.106437 4.594266 3.791862 2.555331 3.019865 46 H 4.248285 7.414986 6.252119 2.655727 3.062789 47 H 4.428777 8.594208 6.840473 3.887190 2.514401 48 H 3.065555 7.890623 5.742576 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301534 4.959276 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811202 10.096621 7.340876 5.439267 42 H 11.095208 12.250928 13.927997 11.582118 9.495999 43 H 9.728924 11.173586 13.144601 11.552262 9.241162 44 H 6.036956 7.111118 9.066905 8.311487 6.116861 45 H 4.829002 5.526255 7.347011 6.683733 4.608241 46 H 5.810309 6.879192 8.455288 6.376671 4.040564 47 H 5.373038 6.965498 8.863765 7.540655 5.153438 48 H 6.703479 8.112983 9.925168 8.087685 5.702442 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495123 6.394538 6.057685 4.767560 4.406540 47 H 4.897049 6.874102 5.985671 4.912790 4.822187 48 H 3.556631 5.132393 4.544118 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586686247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1399 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3108 758. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000047 -0.000000111 -0.000000096 2 9 0.000000253 0.000000542 0.000000377 3 9 0.000000218 0.000000890 0.000000241 4 8 0.000000007 0.000000104 0.000000052 5 7 -0.000000095 -0.000000011 0.000000482 6 7 0.000000245 -0.000000319 0.000000659 7 7 0.000000046 -0.000000056 0.000000848 8 7 0.000000069 -0.000000197 -0.000000214 9 7 -0.000000374 -0.000001333 -0.000000597 10 6 0.000000124 0.000000049 0.000000449 11 6 0.000000482 0.000000364 0.000000723 12 6 0.000000095 0.000000033 0.000000199 13 6 0.000000178 0.000000154 0.000000225 14 6 0.000000101 0.000000172 -0.000000132 15 6 -0.000000038 0.000000464 -0.000000333 16 6 -0.000000144 0.000000134 -0.000000259 17 6 -0.000000142 -0.000000302 -0.000000422 18 6 -0.000000259 -0.000000416 -0.000000095 19 6 -0.000000489 -0.000001036 -0.000000719 20 6 -0.000000214 -0.000000531 -0.000000400 21 6 -0.000000245 -0.000000792 -0.000000418 22 6 -0.000000247 -0.000001013 -0.000000493 23 6 -0.000000279 -0.000000982 -0.000000414 24 6 -0.000000280 -0.000000704 -0.000000445 25 6 -0.000000187 -0.000000537 -0.000000417 26 6 0.000000121 0.000000525 0.000000145 27 6 0.000000252 0.000000557 0.000000086 28 6 0.000000193 0.000000842 0.000000196 29 6 0.000000322 0.000000946 0.000000347 30 6 0.000000294 0.000000860 0.000000375 31 6 0.000000052 0.000000661 0.000000266 32 1 0.000000066 -0.000000296 0.000000719 33 1 0.000000241 0.000000306 0.000000809 34 1 -0.000000071 0.000000054 -0.000000106 35 1 0.000000077 0.000000407 -0.000000031 36 1 -0.000000168 -0.000000503 -0.000000388 37 1 -0.000000255 -0.000000828 -0.000000364 38 1 -0.000000360 -0.000001160 -0.000000499 39 1 -0.000000268 -0.000000674 -0.000000530 40 1 -0.000000162 -0.000000341 -0.000000421 41 1 0.000000089 0.000000493 0.000000106 42 1 0.000000332 0.000001135 0.000000415 43 1 0.000000299 0.000000982 0.000000459 44 1 0.000000082 0.000000162 0.000000407 45 1 0.000000018 -0.000000059 0.000000306 46 1 0.000000013 0.000000354 -0.000000377 47 1 -0.000000014 0.000000418 -0.000000455 48 1 0.000000069 0.000000595 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001333 RMS 0.000000448 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 0.000000047 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= -1.50D-11 DEPred=-1.10D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.36141248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368391D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 -0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 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0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 0.00000 0.00000 -0.00000 -0.00000 0.03942 D14 -1.56875 0.00000 0.00000 0.00003 0.00003 -1.56872 D15 2.56797 0.00000 0.00000 0.00003 0.00003 2.56800 D16 0.52849 0.00000 0.00000 0.00003 0.00003 0.52852 D17 1.53701 0.00000 0.00000 0.00003 0.00003 1.53704 D18 -0.60946 0.00000 0.00000 0.00003 0.00003 -0.60943 D19 -2.64894 0.00000 0.00000 0.00003 0.00003 -2.64891 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 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D48 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D50 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 -0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96193 -0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 -0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 -0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 -0.00000 -0.00000 -1.10264 D62 0.98848 -0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 -0.00000 0.00000 -0.00000 -0.00000 2.36089 D64 -0.80861 -0.00000 0.00000 -0.00000 -0.00000 -0.80861 D65 -1.77172 -0.00000 0.00000 -0.00000 -0.00000 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3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11620 -0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13882 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000018 0.000004 NO Predicted change in Energy=-8.649080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977251 6.694371 2 9 0 -2.005367 10.811609 2.790473 3 9 0 2.380430 9.362865 -0.051221 4 8 0 1.084758 8.431521 4.468646 5 7 0 1.112911 11.207002 5.095346 6 7 0 2.111553 10.935093 5.962610 7 7 0 2.702768 12.624659 4.577903 8 7 0 -0.487055 7.380675 6.491409 9 7 0 3.763364 4.203116 11.978405 10 6 0 3.037990 11.809913 5.611562 11 6 0 1.483532 12.211781 4.279371 12 6 0 -0.111167 10.438705 5.109429 13 6 0 -0.054413 9.196616 4.176826 14 6 0 -1.350904 8.340586 4.375886 15 6 0 -1.363106 7.114364 3.453561 16 6 0 -1.472197 7.893353 5.806945 17 6 0 -2.182726 7.278566 8.051757 18 6 0 -0.862547 7.032623 7.771374 19 6 0 2.980389 4.686033 11.266897 20 6 0 0.125100 6.437942 8.682748 21 6 0 -0.109192 6.369112 10.064296 22 6 0 0.820802 5.793644 10.914441 23 6 0 2.016779 5.278591 10.393135 24 6 0 2.266417 5.349685 9.015742 25 6 0 1.326841 5.924528 8.174062 26 6 0 0.065215 9.648513 2.725259 27 6 0 1.182091 9.293444 1.967006 28 6 0 1.293246 9.720937 0.652486 29 6 0 0.324972 10.502242 0.040653 30 6 0 -0.793880 10.863900 0.784495 31 6 0 -0.902673 10.436145 2.097908 32 1 0 3.987993 11.865141 6.126082 33 1 0 0.841829 12.607265 3.504418 34 1 0 0.914047 7.995896 5.326337 35 1 0 -2.211640 8.972414 4.139677 36 1 0 -2.732902 7.070633 8.958191 37 1 0 -1.018916 6.784551 10.485369 38 1 0 0.632216 5.747670 11.981609 39 1 0 3.191811 4.952197 8.612757 40 1 0 1.515710 5.973325 7.107563 41 1 0 1.958478 8.684674 2.413066 42 1 0 0.446205 10.817718 -0.989484 43 1 0 -1.583703 11.472977 0.358741 44 1 0 -0.939512 11.090512 4.826732 45 1 0 -0.259649 10.114522 6.140917 46 1 0 -0.479549 6.497706 3.633356 47 1 0 -2.255035 6.509367 3.635958 48 1 0 -1.366244 7.421429 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642856 4.246170 4.793263 0.000000 5 N 5.441770 3.897747 5.612005 2.845494 0.000000 6 N 5.920294 5.198724 6.221765 3.090972 1.350321 7 N 7.628562 5.352438 5.672036 4.495809 2.192064 8 N 2.556261 5.270058 7.413337 2.768834 4.376033 9 N 9.350309 12.703091 13.162349 9.025011 10.171323 10 C 7.203527 5.864351 6.203833 4.066314 2.082285 11 C 6.599077 4.043478 5.260683 3.805944 1.346386 12 C 4.088018 3.017384 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499595 14 C 2.847954 3.007958 5.879387 2.439124 3.847642 15 C 3.716403 3.810749 5.599404 2.959280 5.057252 16 C 1.738193 4.230792 7.163820 2.935760 4.262561 17 C 1.715142 6.339949 9.530213 4.984419 5.918969 18 C 2.543650 6.355796 8.782934 4.081290 5.337509 19 C 8.190296 11.585777 12.261017 7.989889 9.170527 20 C 3.983503 7.641123 9.482822 4.759618 6.048897 21 C 4.700518 8.731539 10.839026 6.081969 7.041959 22 C 6.074956 9.958216 11.636904 6.969673 7.953089 23 C 6.765799 10.227044 11.220434 6.775633 8.001850 24 C 6.297189 9.318515 9.916070 5.618728 7.142005 25 C 4.981781 7.998138 8.977055 4.480372 6.117908 26 C 5.265520 2.375785 3.626384 2.357952 3.023882 27 C 6.424482 3.625302 2.348207 2.647752 3.667833 28 C 7.594247 4.079387 1.343648 4.033502 4.688273 29 C 7.840133 3.617693 2.351920 4.946946 5.164053 30 C 6.926085 2.344010 3.609401 4.797782 4.726204 31 C 5.605753 1.355196 4.068102 3.686299 3.693431 32 H 7.985912 6.939494 6.855998 4.792245 3.124365 33 H 6.789729 3.441020 5.053315 4.292503 2.136650 34 H 4.112715 4.783496 5.739079 0.977009 3.225539 35 H 2.843150 2.290314 6.229221 3.356639 4.118170 36 H 2.449579 7.250169 10.609901 6.048352 6.842616 37 H 4.424841 8.740807 11.367630 6.583230 7.290755 38 H 6.772131 10.820226 12.685223 7.990773 8.800908 39 H 7.122529 9.759219 9.755863 5.806809 7.471050 40 H 4.925249 7.378635 7.967743 3.632125 5.621622 41 H 6.562394 4.514240 2.590502 2.247861 3.777796 42 H 8.873685 4.505365 2.595797 5.991065 6.133611 43 H 7.366594 2.555099 4.509434 5.767361 5.456913 44 H 4.157012 2.315207 6.148269 3.360971 2.073202 45 H 3.491427 3.841736 6.773300 2.726979 2.042218 46 H 4.211114 4.652777 5.474005 2.623815 5.181777 47 H 3.465806 4.391636 6.574594 3.942368 5.961598 48 H 4.611163 3.471380 4.882540 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434668 6.429297 0.000000 9 N 9.178114 11.261203 7.633483 0.000000 10 C 1.321678 1.358174 5.728720 9.946166 0.000000 11 C 2.204004 1.321411 5.667090 11.340699 2.086281 12 C 2.432037 3.602659 3.376790 10.053725 3.471245 13 C 3.301929 4.417510 2.973570 10.018737 4.295433 14 C 4.608446 5.901386 2.478528 10.053491 5.729356 15 C 5.741651 6.939656 3.172839 10.364797 6.787842 16 C 4.703156 6.428541 1.304543 8.894709 5.976572 17 C 6.014612 8.032212 2.306602 7.760988 7.330998 18 C 5.229357 7.360747 1.378566 6.863255 6.534637 19 C 8.242639 10.384677 6.487646 1.162970 9.095923 20 C 5.618676 7.859364 2.462813 5.393771 6.839239 21 C 6.527153 8.782910 3.732501 4.832395 7.702852 22 C 7.254044 9.505592 4.877742 3.510052 8.320574 23 C 7.185719 9.394266 5.090325 2.592351 8.158707 24 C 6.367290 8.532882 4.251915 3.511815 7.342909 25 C 5.532817 7.727697 2.870872 4.834555 6.643207 26 C 4.040202 4.387074 4.430799 11.355588 4.673306 27 C 4.418570 4.497358 5.187963 11.523998 4.802058 28 C 5.508286 5.082051 6.537531 12.838390 5.656888 29 C 6.200710 5.544835 7.212199 13.928799 6.332889 30 C 5.937970 5.451308 6.692971 13.799932 6.235282 31 C 4.926503 4.892768 5.367633 12.579617 5.455441 32 H 2.100652 2.150704 6.345862 9.644002 1.081798 33 H 3.232811 2.148434 6.164843 12.287129 3.146260 34 H 3.236935 5.018479 1.923272 8.170299 4.374839 35 H 5.085783 6.138594 3.322419 10.949545 6.146256 36 H 6.883044 8.920798 3.350368 7.716594 8.183147 37 H 6.890732 9.102525 4.073077 5.635881 8.091153 38 H 8.082459 10.314796 5.836246 3.491381 9.116800 39 H 6.632140 8.682505 4.892001 3.495051 7.487263 40 H 5.126899 7.214467 2.524153 5.648954 6.214589 41 H 4.205601 4.556750 4.930915 10.716234 4.600309 42 H 7.149739 6.273189 8.285409 14.930594 7.160698 43 H 6.734061 6.123849 7.453804 14.712532 7.004691 44 H 3.259352 3.960017 4.091303 10.986341 4.117526 45 H 2.515498 4.185657 2.765588 9.230689 3.745530 46 H 5.641776 6.968419 2.991347 9.638843 6.671276 47 H 6.638332 7.928674 3.469658 10.542122 7.746930 48 H 6.090839 6.953594 4.180229 11.327961 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386297 1.554270 0.000000 14 C 4.798906 2.545022 1.566302 0.000000 15 C 5.896522 3.919246 2.563506 1.534423 0.000000 16 C 5.451480 2.969469 2.523073 1.504214 2.481359 17 C 7.211723 4.789063 4.819100 3.915589 4.673558 18 C 6.672469 4.387701 4.272789 3.671321 4.347499 19 C 10.378005 8.975822 8.934456 8.921990 9.263421 20 C 7.387305 5.369408 5.286383 4.934340 5.478750 21 C 8.374898 6.411888 6.531469 6.147078 6.769750 22 C 9.255044 7.492885 7.598794 7.345469 7.885333 23 C 9.259136 7.685863 7.634347 7.544826 7.934190 24 C 8.374633 6.841806 6.603047 6.599906 6.872072 25 C 7.397481 5.642486 5.347179 5.237729 5.561893 26 C 3.316207 2.517892 1.524982 2.537841 2.998740 27 C 3.735585 3.585940 2.534092 3.623080 3.665552 28 C 4.403953 4.727780 3.809470 4.770807 4.657945 29 C 4.715031 5.087901 4.353908 5.125969 5.096594 30 C 4.383782 4.399084 3.851565 4.424418 4.637559 31 C 3.688583 3.113800 2.564737 3.127533 3.617184 32 H 3.130946 4.457737 5.221271 6.632458 7.638489 33 H 1.081084 2.861278 3.589973 4.875662 5.919145 34 H 4.381112 2.658088 1.923804 2.480358 3.077306 35 H 4.916025 2.739053 2.169165 1.093557 2.154789 36 H 8.130256 5.747205 5.878398 4.951789 5.672671 37 H 8.615769 6.563352 6.822466 6.313260 7.047948 38 H 10.091280 8.353759 8.560451 8.276654 8.864353 39 H 8.625428 7.299640 6.944821 7.075911 7.213843 40 H 6.849674 5.155472 4.630779 4.613400 4.789706 41 H 4.018601 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136045 5.437770 6.176810 6.060453 43 H 5.032405 5.080070 4.700885 5.099365 5.350148 44 H 2.725434 1.091295 2.189206 2.816842 4.227858 45 H 3.301898 1.091380 2.177689 2.730022 4.176176 46 H 6.076321 4.224449 2.785716 2.169520 1.092367 47 H 6.848970 4.712429 3.515193 2.172167 1.093082 48 H 5.880680 4.241902 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759072 10.299711 6.767794 27 C 4.873463 7.239194 6.556108 10.533285 7.373759 28 C 6.128310 8.532101 7.909048 11.868548 8.753727 29 C 6.579228 8.992131 8.556430 12.919291 9.552188 30 C 5.874459 8.221715 7.968681 12.739384 9.100331 31 C 4.532892 6.859822 6.616176 11.498362 7.771877 32 H 6.759484 7.926075 7.041872 8.887230 7.135333 33 H 5.733874 7.630285 7.224157 11.294930 8.086368 34 H 2.436321 4.187180 3.172127 7.107406 3.783537 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782287 4.034053 2.686795 4.593742 2.151946 41 H 4.890208 7.135933 6.276856 9.768508 6.907821 42 H 7.643535 10.058872 9.632881 13.936948 10.622505 43 H 6.519898 8.782619 8.670867 13.633834 9.877281 44 H 3.386207 5.145609 5.014310 9.892356 6.135851 45 H 2.552528 3.923286 3.538358 8.138920 4.486221 46 H 2.767249 4.799252 4.189990 8.574631 5.085817 47 H 2.690992 4.482875 4.394824 9.432149 5.580343 48 H 3.436271 5.707382 5.404081 10.242601 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082600 9.038869 7.930661 6.719318 27 C 8.705472 9.614350 9.370988 8.149459 7.063859 28 C 10.088792 10.997933 10.730246 9.486777 8.425435 29 C 10.851022 11.859848 11.718474 10.529495 9.386775 30 C 10.333761 11.442486 11.463919 10.369445 9.137864 31 C 8.979628 10.112093 10.194821 9.152684 7.889555 32 H 7.905871 8.355989 8.091729 7.332471 6.823990 33 H 9.102252 10.066494 10.126421 9.223698 8.166994 34 H 5.112896 6.007121 5.854247 4.737408 3.545490 35 H 6.804306 8.074510 8.404142 7.546732 6.171445 36 H 2.932483 4.252815 5.275410 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257022 9.051283 8.676768 7.403533 6.419225 42 H 11.928312 12.926139 12.755887 11.546302 10.425421 43 H 11.064422 12.225353 12.329759 11.281036 10.016776 44 H 7.100220 8.259280 8.573385 7.796337 6.559602 45 H 5.426199 6.528697 6.830060 6.111407 4.920029 46 H 6.442880 7.429725 7.308387 6.150476 4.920325 47 H 6.778484 7.934062 8.088426 7.122531 5.810875 48 H 7.832888 8.935625 8.935813 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645106 5.637785 6.466801 7.232403 7.238877 33 H 3.156648 3.668899 4.082668 4.086065 3.621166 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764373 4.042397 5.000500 5.057348 4.104266 36 H 7.302354 8.315331 9.603057 10.032398 9.217265 37 H 8.342478 9.148852 10.519222 11.167782 10.526095 38 H 10.060720 10.638005 12.023844 12.856390 12.392938 39 H 8.154362 8.188493 9.471607 10.606730 10.588468 40 H 5.900469 6.128607 7.467403 8.477627 8.320644 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988570 4.928009 4.985131 4.051202 45 H 3.462575 4.491583 5.717452 6.140466 5.434908 46 H 3.324003 3.654302 4.734723 5.439768 5.222878 47 H 4.008388 4.727613 5.639644 5.960345 5.406272 48 H 2.666762 3.192208 3.928298 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495139 0.000000 33 H 3.120147 4.161997 0.000000 34 H 4.435994 5.005976 4.958763 0.000000 35 H 2.832794 7.123842 4.789505 3.483055 0.000000 36 H 7.857473 8.728034 8.554334 5.229408 5.206396 37 H 9.148615 8.359720 9.279011 5.640861 6.817415 38 H 11.046503 9.108890 10.906912 7.030404 8.943287 39 H 9.448902 7.389605 9.498295 5.025223 8.085040 40 H 7.131759 6.464440 7.579309 2.761441 5.629922 41 H 3.369445 5.293466 4.221928 3.170552 4.522594 42 H 3.390731 8.017021 4.853261 6.933336 6.064452 43 H 2.136240 8.028686 4.130992 6.557886 4.576308 44 H 2.806427 5.154481 2.687420 3.641694 2.564506 45 H 4.106440 4.594274 3.791853 2.555324 3.019874 46 H 4.248286 7.414983 6.252149 2.655724 3.062789 47 H 4.428777 8.594209 6.840484 3.887188 2.514402 48 H 3.065557 7.890611 5.742599 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212967 8.811210 10.096631 7.340890 5.439279 42 H 11.095206 12.250929 13.928001 11.582129 9.496007 43 H 9.728917 11.173581 13.144599 11.552268 9.241165 44 H 6.036938 7.111103 9.066893 8.311482 6.116854 45 H 4.829003 5.526252 7.347006 6.683724 4.608233 46 H 5.810311 6.879192 8.455288 6.376670 4.040563 47 H 5.373038 6.965497 8.863762 7.540652 5.153436 48 H 6.703479 8.112982 9.925168 8.087685 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473498 5.985231 4.530365 0.000000 45 H 4.567431 7.199676 6.085399 1.772527 0.000000 46 H 3.495127 6.394542 6.057687 4.767555 4.406538 47 H 4.897052 6.874104 5.985672 4.912782 4.822191 48 H 3.556632 5.132396 4.544120 4.416968 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297527 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2580771115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000003 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3594 1035. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000038 -0.000000059 -0.000000312 2 9 0.000000151 0.000000586 0.000000299 3 9 0.000000249 0.000000887 0.000000206 4 8 0.000000083 0.000000157 -0.000000015 5 7 0.000000200 -0.000000032 0.000000586 6 7 -0.000000045 0.000000048 0.000000361 7 7 0.000000440 0.000000096 0.000000887 8 7 -0.000000192 -0.000000085 -0.000000276 9 7 -0.000000436 -0.000001269 -0.000000665 10 6 0.000000163 -0.000000219 0.000000773 11 6 0.000000008 -0.000000017 0.000000657 12 6 0.000000093 0.000000130 0.000000383 13 6 -0.000000063 0.000000346 -0.000000011 14 6 -0.000000004 0.000000329 -0.000000083 15 6 0.000000051 0.000000391 -0.000000283 16 6 0.000000006 -0.000000105 -0.000000124 17 6 -0.000000168 -0.000000382 -0.000000225 18 6 -0.000000071 -0.000000321 -0.000000467 19 6 -0.000000330 -0.000001178 -0.000000524 20 6 -0.000000182 -0.000000585 -0.000000377 21 6 -0.000000272 -0.000000814 -0.000000330 22 6 -0.000000320 -0.000000968 -0.000000452 23 6 -0.000000303 -0.000000931 -0.000000567 24 6 -0.000000254 -0.000000721 -0.000000479 25 6 -0.000000192 -0.000000506 -0.000000437 26 6 0.000000138 0.000000471 0.000000230 27 6 0.000000075 0.000000608 0.000000230 28 6 0.000000231 0.000000792 0.000000281 29 6 0.000000245 0.000000965 0.000000361 30 6 0.000000260 0.000000874 0.000000365 31 6 0.000000334 0.000000606 0.000000321 32 1 0.000000124 -0.000000247 0.000000730 33 1 0.000000192 0.000000354 0.000000638 34 1 0.000000027 -0.000000049 -0.000000030 35 1 0.000000051 0.000000292 -0.000000001 36 1 -0.000000201 -0.000000483 -0.000000350 37 1 -0.000000253 -0.000000830 -0.000000353 38 1 -0.000000349 -0.000001163 -0.000000476 39 1 -0.000000269 -0.000000671 -0.000000533 40 1 -0.000000174 -0.000000341 -0.000000399 41 1 0.000000142 0.000000453 0.000000078 42 1 0.000000322 0.000001136 0.000000406 43 1 0.000000309 0.000000981 0.000000446 44 1 0.000000162 0.000000182 0.000000417 45 1 0.000000066 -0.000000129 0.000000200 46 1 -0.000000048 0.000000357 -0.000000398 47 1 -0.000000022 0.000000442 -0.000000444 48 1 0.000000067 0.000000623 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000446 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 0.000000044 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= -2.64D-11 DEPred=-8.65D-12 R= 3.05D+00 Trust test= 3.05D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.68405994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.504424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977249 6.694372 2 9 0 -2.005377 10.811607 2.790463 3 9 0 2.380428 9.362862 -0.051219 4 8 0 1.084752 8.431533 4.468649 5 7 0 1.112907 11.206998 5.095357 6 7 0 2.111514 10.935104 5.962666 7 7 0 2.702803 12.624616 4.577924 8 7 0 -0.487057 7.380679 6.491406 9 7 0 3.763380 4.203127 11.978391 10 6 0 3.037976 11.809899 5.611622 11 6 0 1.483571 12.211745 4.279362 12 6 0 -0.111181 10.438715 5.109422 13 6 0 -0.054422 9.196623 4.176824 14 6 0 -1.350911 8.340590 4.375885 15 6 0 -1.363110 7.114367 3.453560 16 6 0 -1.472201 7.893355 5.806944 17 6 0 -2.182725 7.278566 8.051756 18 6 0 -0.862546 7.032627 7.771371 19 6 0 2.980403 4.686042 11.266885 20 6 0 0.125104 6.437947 8.682744 21 6 0 -0.109184 6.369117 10.064292 22 6 0 0.820814 5.793651 10.914434 23 6 0 2.016789 5.278598 10.393126 24 6 0 2.266423 5.349692 9.015731 25 6 0 1.326845 5.924534 8.174054 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182086 9.293445 1.967006 28 6 0 1.293242 9.720935 0.652486 29 6 0 0.324969 10.502237 0.040649 30 6 0 -0.793886 10.863895 0.784488 31 6 0 -0.902680 10.436144 2.097901 32 1 0 3.987961 11.865131 6.126175 33 1 0 0.841901 12.607211 3.504372 34 1 0 0.914040 7.995906 5.326340 35 1 0 -2.211649 8.972415 4.139676 36 1 0 -2.732899 7.070633 8.958191 37 1 0 -1.018907 6.784555 10.485368 38 1 0 0.632231 5.747678 11.981603 39 1 0 3.191816 4.952205 8.612744 40 1 0 1.515710 5.973331 7.107555 41 1 0 1.958472 8.684677 2.413069 42 1 0 0.446203 10.817710 -0.989489 43 1 0 -1.583708 11.472970 0.358730 44 1 0 -0.939516 11.090529 4.826712 45 1 0 -0.259679 10.114536 6.140909 46 1 0 -0.479554 6.497710 3.633355 47 1 0 -2.255039 6.509370 3.635957 48 1 0 -1.366248 7.421433 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246170 4.793262 0.000000 5 N 5.441764 3.897764 5.612013 2.845480 0.000000 6 N 5.920262 5.198742 6.221822 3.090986 1.350321 7 N 7.628557 5.352474 5.672031 4.495772 2.192064 8 N 2.556261 5.270061 7.413330 2.768830 4.376020 9 N 9.350309 12.703094 13.162331 9.025004 10.171302 10 C 7.203501 5.864379 6.203881 4.066304 2.082285 11 C 6.599086 4.043509 5.260649 3.805901 1.346386 12 C 4.088020 3.017383 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402940 2.499594 14 C 2.847954 3.007959 5.879387 2.439125 3.847640 15 C 3.716403 3.810747 5.599401 2.959284 5.057251 16 C 1.738193 4.230796 7.163817 2.935758 4.262554 17 C 1.715143 6.339956 9.530208 4.984415 5.918958 18 C 2.543650 6.355801 8.782927 4.081284 5.337494 19 C 8.190297 11.585780 12.261000 7.989882 9.170506 20 C 3.983503 7.641128 9.482812 4.759612 6.048879 21 C 4.700519 8.731544 10.839016 6.081963 7.041940 22 C 6.074957 9.958220 11.636891 6.969665 7.953069 23 C 6.765799 10.227047 11.220418 6.775627 8.001830 24 C 6.297189 9.318517 9.916054 5.618723 7.141986 25 C 4.981781 7.998140 8.977041 4.480367 6.117890 26 C 5.265521 2.375785 3.626384 2.357951 3.023891 27 C 6.424481 3.625302 2.348207 2.647751 3.667840 28 C 7.594247 4.079387 1.343648 4.033500 4.688284 29 C 7.840136 3.617692 2.351920 4.946945 5.164069 30 C 6.926089 2.344010 3.609401 4.797781 4.726222 31 C 5.605757 1.355196 4.068102 3.686298 3.693447 32 H 7.985876 6.939524 6.856071 4.792245 3.124366 33 H 6.789757 3.441054 5.053226 4.292445 2.136650 34 H 4.112711 4.783497 5.739077 0.977009 3.225525 35 H 2.843150 2.290318 6.229224 3.356640 4.118174 36 H 2.449580 7.250176 10.609897 6.048347 6.842604 37 H 4.424842 8.740814 11.367621 6.583223 7.290737 38 H 6.772132 10.820232 12.685210 7.990766 8.800887 39 H 7.122529 9.759220 9.755845 5.806804 7.471031 40 H 4.925248 7.378635 7.967729 3.632122 5.621606 41 H 6.562391 4.514240 2.590502 2.247860 3.777797 42 H 8.873688 4.505365 2.595797 5.991064 6.133628 43 H 7.366601 2.555099 4.509434 5.767361 5.456932 44 H 4.157035 2.315204 6.148258 3.360971 2.073204 45 H 3.491416 3.841726 6.773304 2.726985 2.042216 46 H 4.211112 4.652775 5.474001 2.623821 5.181773 47 H 3.465805 4.391633 6.574591 3.942371 5.961595 48 H 4.611163 3.471375 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434644 6.429268 0.000000 9 N 9.178079 11.261137 7.633483 0.000000 10 C 1.321678 1.358174 5.728688 9.946102 0.000000 11 C 2.204004 1.321411 5.667072 11.340659 2.086282 12 C 2.432036 3.602659 3.376795 10.053731 3.471245 13 C 3.301943 4.417500 2.973569 10.018736 4.295438 14 C 4.608445 5.901381 2.478528 10.053491 5.729354 15 C 5.741660 6.939646 3.172837 10.364795 6.787844 16 C 4.703137 6.428528 1.304543 8.894709 5.976552 17 C 6.014570 8.032193 2.306601 7.760989 7.330959 18 C 5.229319 7.360717 1.378566 6.863256 6.534595 19 C 8.242603 10.384615 6.487646 1.162970 9.095860 20 C 5.618636 7.859322 2.462813 5.393771 6.839187 21 C 6.527103 8.782868 3.732501 4.832395 7.702792 22 C 7.253996 9.505542 4.877742 3.510052 8.320509 23 C 7.185681 9.394209 5.090325 2.592351 8.158645 24 C 6.367262 8.532823 4.251915 3.511815 7.342856 25 C 5.532789 7.727646 2.870872 4.834555 6.643159 26 C 4.040235 4.387079 4.430797 11.355582 4.673333 27 C 4.418617 4.497351 5.187958 11.523986 4.802093 28 C 5.508338 5.082056 6.537526 12.838377 5.656934 29 C 6.200758 5.544858 7.212196 13.928789 6.332940 30 C 5.938009 5.451342 6.692970 13.799927 6.235328 31 C 4.926534 4.892794 5.367633 12.579615 5.455476 32 H 2.100652 2.150704 6.345825 9.643920 1.081798 33 H 3.232811 2.148435 6.164830 12.287094 3.146260 34 H 3.236933 5.018441 1.923267 8.170294 4.374818 35 H 5.085782 6.138605 3.322419 10.949545 6.146260 36 H 6.882997 8.920780 3.350368 7.716595 8.183103 37 H 6.890677 9.102490 4.073078 5.635881 8.091093 38 H 8.082405 10.314747 5.836246 3.491380 9.116732 39 H 6.632123 8.682442 4.892001 3.495051 7.487214 40 H 5.126884 7.214417 2.524152 5.648955 6.214551 41 H 4.205648 4.556725 4.930908 10.716220 4.600335 42 H 7.149790 6.273216 8.285405 14.930583 7.160754 43 H 6.734097 6.123893 7.453804 14.712529 7.004739 44 H 3.259345 3.960025 4.091321 10.986358 4.117526 45 H 2.515484 4.185657 2.765596 9.230707 3.745522 46 H 5.641789 6.968398 2.991345 9.638839 6.671275 47 H 6.638335 7.928665 3.469658 10.542122 7.746927 48 H 6.090856 6.953589 4.180227 11.327958 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386281 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969473 2.523073 1.504214 2.481358 17 C 7.211721 4.789067 4.819099 3.915589 4.673557 18 C 6.672455 4.387706 4.272788 3.671321 4.347498 19 C 10.377967 8.975828 8.934454 8.921989 9.263419 20 C 7.387282 5.369413 5.286382 4.934339 5.478749 21 C 8.374878 6.411893 6.531468 6.147078 6.769750 22 C 9.255018 7.492890 7.598792 7.345469 7.885332 23 C 9.259100 7.685869 7.634346 7.544825 7.934188 24 C 8.374593 6.841813 6.603046 6.599905 6.872069 25 C 7.397446 5.642492 5.347178 5.237728 5.561891 26 C 3.316194 2.517892 1.524981 2.537841 2.998738 27 C 3.735553 3.585940 2.534092 3.623079 3.665549 28 C 4.403929 4.727779 3.809470 4.770807 4.657942 29 C 4.715026 5.087900 4.353907 5.125969 5.096591 30 C 4.383795 4.399082 3.851565 4.424419 4.637556 31 C 3.688594 3.113798 2.564737 3.127534 3.617182 32 H 3.130947 4.457736 5.221280 6.632456 7.638494 33 H 1.081084 2.861280 3.589944 4.875656 5.919121 34 H 4.381075 2.658091 1.923805 2.480358 3.077309 35 H 4.916037 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878397 4.951789 5.672671 37 H 8.615758 6.563356 6.822465 6.313260 7.047948 38 H 10.091256 8.353763 8.560449 8.276654 8.864352 39 H 8.625382 7.299647 6.944821 7.075910 7.213840 40 H 6.849636 5.155479 4.630778 4.613399 4.789702 41 H 4.018555 3.824975 2.724823 3.863038 3.818561 42 H 5.547996 6.136044 5.437770 6.176810 6.060450 43 H 5.032430 5.080069 4.700884 5.099366 5.350146 44 H 2.725447 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177689 2.730015 4.176173 46 H 6.076296 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759069 10.299706 6.767791 27 C 4.873460 7.239190 6.556102 10.533275 7.373752 28 C 6.128308 8.532099 7.909042 11.868536 8.753719 29 C 6.579228 8.992131 8.556428 12.919282 9.552183 30 C 5.874461 8.221718 7.968681 12.739380 9.100330 31 C 4.532894 6.859825 6.616177 11.498360 7.771877 32 H 6.759459 7.926021 7.041818 8.887149 7.135267 33 H 5.733877 7.630303 7.224155 11.294898 8.086355 34 H 2.436317 4.187174 3.172120 7.107401 3.783531 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890204 7.135927 6.276847 9.768495 6.907811 42 H 7.643535 10.058872 9.632879 13.936938 10.622500 43 H 6.519901 8.782625 8.670869 13.633832 9.877282 44 H 3.386227 5.145633 5.014331 9.892374 6.135871 45 H 2.552525 3.923285 3.538364 8.138938 4.486233 46 H 2.767248 4.799249 4.189987 8.574627 5.085814 47 H 2.690992 4.482876 4.394825 9.432150 5.580344 48 H 3.436270 5.707383 5.404079 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038864 7.930656 6.719313 27 C 8.705465 9.614341 9.370977 8.149448 7.063850 28 C 10.088785 10.997924 10.730235 9.486765 8.425425 29 C 10.851018 11.859842 11.718465 10.529485 9.386768 30 C 10.333761 11.442484 11.463916 10.369440 9.137860 31 C 8.979629 10.112093 10.194819 9.152681 7.889553 32 H 7.905792 8.355904 8.091650 7.332406 6.823932 33 H 9.102249 10.066482 10.126394 9.223661 8.166962 34 H 5.112888 6.007114 5.854241 4.737404 3.545486 35 H 6.804307 8.074510 8.404142 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287549 4.290680 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257011 9.051271 8.676755 7.403519 6.419213 42 H 11.928307 12.926132 12.755878 11.546292 10.425413 43 H 11.064424 12.225354 12.329757 11.281033 10.016774 44 H 7.100242 8.259300 8.573403 7.796354 6.559619 45 H 5.426209 6.528710 6.830076 6.111426 4.920046 46 H 6.442877 7.429722 7.308382 6.150472 4.920321 47 H 6.778485 7.934063 8.088427 7.122531 5.810874 48 H 7.832887 8.935623 8.935809 7.822513 6.540397 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391376 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645142 5.637836 6.466867 7.232470 7.238933 33 H 3.156605 3.668823 4.082591 4.086014 3.621149 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764376 4.042399 5.000504 5.057352 4.104271 36 H 7.302353 8.315328 9.603055 10.032399 9.217269 37 H 8.342476 9.148846 10.519217 11.167780 10.526097 38 H 10.060716 10.637996 12.023835 12.856385 12.392937 39 H 8.154357 8.188481 9.471594 10.606719 10.588461 40 H 5.900465 6.128597 7.467392 8.477618 8.320639 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739523 3.988561 4.927997 4.985119 4.051191 45 H 3.462573 4.491586 5.717454 6.140465 5.434903 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960342 5.406269 48 H 2.666759 3.192205 3.928294 4.235703 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495180 0.000000 33 H 3.120137 4.161998 0.000000 34 H 4.435995 5.005959 4.958720 0.000000 35 H 2.832798 7.123844 4.789522 3.483055 0.000000 36 H 7.857477 8.727972 8.554358 5.229402 5.206397 37 H 9.148618 8.359638 9.279021 5.640853 6.817416 38 H 11.046503 9.108798 10.906906 7.030397 8.943288 39 H 9.448898 7.389548 9.498246 5.025220 8.085039 40 H 7.131756 6.464398 7.579268 2.761439 5.629921 41 H 3.369445 5.293512 4.221841 3.170550 4.522596 42 H 3.390731 8.017095 4.853213 6.933335 6.064456 43 H 2.136240 8.028743 4.130998 6.557886 4.576313 44 H 2.806419 5.154478 2.687443 3.641701 2.564517 45 H 4.106434 4.594263 3.791865 2.555334 3.019861 46 H 4.248284 7.414988 6.252110 2.655728 3.062789 47 H 4.428775 8.594209 6.840470 3.887190 2.514400 48 H 3.065553 7.890629 5.742569 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313412 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212961 8.811200 10.096619 7.340875 5.439267 42 H 11.095207 12.250927 13.927996 11.582117 9.495998 43 H 9.728923 11.173586 13.144601 11.552262 9.241161 44 H 6.036962 7.111125 9.066913 8.311496 6.116870 45 H 4.829000 5.526257 7.347017 6.683745 4.608252 46 H 5.810309 6.879190 8.455285 6.376665 4.040558 47 H 5.373039 6.965499 8.863764 7.540650 5.153434 48 H 6.703480 8.112982 9.925166 8.087680 5.702438 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473492 5.985218 4.530354 0.000000 45 H 4.567438 7.199674 6.085392 1.772528 0.000000 46 H 3.495124 6.394538 6.057684 4.767562 4.406541 47 H 4.897050 6.874100 5.985669 4.912792 4.822185 48 H 3.556631 5.132392 4.544116 4.416970 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587614289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3108 758. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000106 -0.000000112 -0.000000115 2 9 0.000000207 0.000000569 0.000000304 3 9 0.000000235 0.000000886 0.000000227 4 8 -0.000000111 0.000000162 0.000000089 5 7 0.000000206 0.000000091 0.000000576 6 7 0.000000071 -0.000000332 0.000000466 7 7 0.000000040 0.000000160 0.000000594 8 7 -0.000000042 -0.000000190 -0.000000247 9 7 -0.000000366 -0.000001332 -0.000000588 10 6 0.000000006 -0.000000224 0.000000751 11 6 0.000000165 0.000000188 0.000000713 12 6 0.000000254 0.000000135 0.000000280 13 6 0.000000230 0.000000139 0.000000216 14 6 0.000000043 0.000000159 -0.000000065 15 6 -0.000000047 0.000000485 -0.000000340 16 6 -0.000000038 0.000000125 -0.000000210 17 6 -0.000000135 -0.000000312 -0.000000424 18 6 -0.000000159 -0.000000415 -0.000000121 19 6 -0.000000516 -0.000001026 -0.000000751 20 6 -0.000000239 -0.000000516 -0.000000408 21 6 -0.000000235 -0.000000784 -0.000000440 22 6 -0.000000232 -0.000001031 -0.000000494 23 6 -0.000000274 -0.000000979 -0.000000407 24 6 -0.000000287 -0.000000692 -0.000000440 25 6 -0.000000187 -0.000000552 -0.000000421 26 6 0.000000219 0.000000500 0.000000104 27 6 0.000000174 0.000000558 0.000000162 28 6 0.000000221 0.000000826 0.000000208 29 6 0.000000318 0.000000951 0.000000322 30 6 0.000000210 0.000000885 0.000000443 31 6 0.000000142 0.000000652 0.000000235 32 1 0.000000158 -0.000000275 0.000000729 33 1 0.000000315 0.000000313 0.000000841 34 1 -0.000000036 0.000000063 -0.000000185 35 1 0.000000122 0.000000361 -0.000000007 36 1 -0.000000192 -0.000000507 -0.000000350 37 1 -0.000000264 -0.000000827 -0.000000362 38 1 -0.000000365 -0.000001156 -0.000000498 39 1 -0.000000271 -0.000000669 -0.000000525 40 1 -0.000000161 -0.000000337 -0.000000404 41 1 0.000000081 0.000000495 0.000000097 42 1 0.000000339 0.000001140 0.000000397 43 1 0.000000304 0.000000986 0.000000444 44 1 0.000000120 0.000000116 0.000000439 45 1 0.000000007 -0.000000018 0.000000274 46 1 0.000000014 0.000000357 -0.000000378 47 1 -0.000000001 0.000000407 -0.000000467 48 1 0.000000062 0.000000576 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001332 RMS 0.000000447 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 0.000000045 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= 2.64D-11 DEPred=-1.50D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.32099551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 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-0.00000 -0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.094179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977248 6.694371 2 9 0 -2.005369 10.811610 2.790470 3 9 0 2.380431 9.362866 -0.051220 4 8 0 1.084755 8.431522 4.468646 5 7 0 1.112911 11.206999 5.095349 6 7 0 2.111547 10.935091 5.962620 7 7 0 2.702776 12.624648 4.577907 8 7 0 -0.487056 7.380675 6.491408 9 7 0 3.763369 4.203124 11.978403 10 6 0 3.037989 11.809906 5.611572 11 6 0 1.483539 12.211773 4.279371 12 6 0 -0.111169 10.438706 5.109428 13 6 0 -0.054415 9.196616 4.176825 14 6 0 -1.350907 8.340587 4.375886 15 6 0 -1.363109 7.114365 3.453560 16 6 0 -1.472199 7.893352 5.806945 17 6 0 -2.182727 7.278564 8.051756 18 6 0 -0.862548 7.032623 7.771373 19 6 0 2.980393 4.686039 11.266895 20 6 0 0.125101 6.437943 8.682747 21 6 0 -0.109191 6.369113 10.064295 22 6 0 0.820805 5.793646 10.914439 23 6 0 2.016782 5.278595 10.393134 24 6 0 2.266419 5.349690 9.015740 25 6 0 1.326843 5.924531 8.174061 26 6 0 0.065213 9.648514 2.725258 27 6 0 1.182090 9.293444 1.967006 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324973 10.502243 0.040653 30 6 0 -0.793880 10.863901 0.784494 31 6 0 -0.902674 10.436145 2.097906 32 1 0 3.987990 11.865133 6.126097 33 1 0 0.841842 12.607255 3.504412 34 1 0 0.914045 7.995896 5.326337 35 1 0 -2.211642 8.972415 4.139677 36 1 0 -2.732903 7.070630 8.958190 37 1 0 -1.018916 6.784550 10.485368 38 1 0 0.632219 5.747672 11.981607 39 1 0 3.191814 4.952204 8.612755 40 1 0 1.515711 5.973329 7.107562 41 1 0 1.958476 8.684674 2.413068 42 1 0 0.446207 10.817719 -0.989484 43 1 0 -1.583702 11.472978 0.358739 44 1 0 -0.939512 11.090515 4.826730 45 1 0 -0.259655 10.114523 6.140916 46 1 0 -0.479552 6.497707 3.633354 47 1 0 -2.255038 6.509367 3.635958 48 1 0 -1.366248 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246170 4.793262 0.000000 5 N 5.441771 3.897752 5.612005 2.845491 0.000000 6 N 5.920290 5.198728 6.221773 3.090973 1.350321 7 N 7.628562 5.352445 5.672032 4.495802 2.192064 8 N 2.556261 5.270059 7.413335 2.768833 4.376029 9 N 9.350309 12.703091 13.162343 9.025008 10.171314 10 C 7.203524 5.864356 6.203838 4.066311 2.082285 11 C 6.599080 4.043484 5.260676 3.805936 1.346386 12 C 4.088020 3.017386 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499595 14 C 2.847954 3.007959 5.879388 2.439124 3.847642 15 C 3.716402 3.810749 5.599404 2.959280 5.057252 16 C 1.738193 4.230794 7.163820 2.935760 4.262560 17 C 1.715142 6.339952 9.530212 4.984419 5.918968 18 C 2.543650 6.355799 8.782932 4.081289 5.337505 19 C 8.190296 11.585777 12.261011 7.989886 9.170518 20 C 3.983503 7.641125 9.482819 4.759616 6.048891 21 C 4.700518 8.731540 10.839023 6.081968 7.041953 22 C 6.074956 9.958217 11.636900 6.969671 7.953083 23 C 6.765799 10.227045 11.220429 6.775631 8.001842 24 C 6.297189 9.318515 9.916065 5.618726 7.141997 25 C 4.981781 7.998139 8.977050 4.480370 6.117900 26 C 5.265522 2.375786 3.626384 2.357951 3.023884 27 C 6.424482 3.625302 2.348207 2.647751 3.667833 28 C 7.594248 4.079387 1.343648 4.033501 4.688274 29 C 7.840135 3.617692 2.351920 4.946946 5.164056 30 C 6.926087 2.344009 3.609401 4.797782 4.726207 31 C 5.605756 1.355196 4.068102 3.686298 3.693435 32 H 7.985907 6.939500 6.856007 4.792244 3.124365 33 H 6.789735 3.441027 5.053300 4.292493 2.136650 34 H 4.112715 4.783497 5.739078 0.977009 3.225536 35 H 2.843150 2.290316 6.229222 3.356639 4.118171 36 H 2.449579 7.250172 10.609901 6.048351 6.842615 37 H 4.424841 8.740810 11.367628 6.583228 7.290751 38 H 6.772131 10.820228 12.685220 7.990771 8.800902 39 H 7.122529 9.759219 9.755857 5.806806 7.471041 40 H 4.925249 7.378635 7.967738 3.632123 5.621615 41 H 6.562393 4.514240 2.590502 2.247860 3.777795 42 H 8.873688 4.505365 2.595797 5.991065 6.133614 43 H 7.366598 2.555098 4.509434 5.767361 5.456917 44 H 4.157019 2.315209 6.148267 3.360971 2.073202 45 H 3.491427 3.841736 6.773300 2.726980 2.042217 46 H 4.211114 4.652776 5.474004 2.623816 5.181775 47 H 3.465804 4.391637 6.574595 3.942368 5.961597 48 H 4.611162 3.471378 4.882542 3.359585 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434662 6.429290 0.000000 9 N 9.178101 11.261184 7.633483 0.000000 10 C 1.321678 1.358174 5.728712 9.946147 0.000000 11 C 2.204004 1.321411 5.667086 11.340686 2.086281 12 C 2.432036 3.602658 3.376790 10.053723 3.471245 13 C 3.301931 4.417507 2.973569 10.018735 4.295433 14 C 4.608445 5.901385 2.478528 10.053491 5.729355 15 C 5.741651 6.939654 3.172839 10.364798 6.787841 16 C 4.703152 6.428538 1.304543 8.894709 5.976568 17 C 6.014605 8.032209 2.306602 7.760988 7.330992 18 C 5.229349 7.360741 1.378566 6.863255 6.534628 19 C 8.242626 10.384659 6.487646 1.162970 9.095905 20 C 5.618665 7.859354 2.462813 5.393770 6.839227 21 C 6.527142 8.782900 3.732501 4.832395 7.702839 22 C 7.254032 9.505579 4.877742 3.510052 8.320558 23 C 7.185707 9.394251 5.090325 2.592351 8.158690 24 C 6.367278 8.532865 4.251915 3.511815 7.342893 25 C 5.532806 7.727683 2.870872 4.834555 6.643193 26 C 4.040207 4.387074 4.430799 11.355585 4.673309 27 C 4.418577 4.497356 5.187962 11.523993 4.802062 28 C 5.508293 5.082050 6.537530 12.838386 5.656894 29 C 6.200717 5.544838 7.212199 13.928795 6.332897 30 C 5.937976 5.451313 6.692971 13.799930 6.235289 31 C 4.926508 4.892772 5.367634 12.579615 5.455446 32 H 2.100652 2.150704 6.345853 9.643978 1.081798 33 H 3.232811 2.148434 6.164840 12.287117 3.146260 34 H 3.236933 5.018471 1.923271 8.170297 4.374834 35 H 5.085782 6.138596 3.322419 10.949544 6.146256 36 H 6.883037 8.920796 3.350368 7.716594 8.183140 37 H 6.890722 9.102518 4.073077 5.635881 8.091142 38 H 8.082446 10.314784 5.836246 3.491381 9.116784 39 H 6.632129 8.682486 4.892001 3.495051 7.487246 40 H 5.126890 7.214453 2.524153 5.648954 6.214576 41 H 4.205607 4.556743 4.930913 10.716229 4.600310 42 H 7.149747 6.273192 8.285408 14.930590 7.160706 43 H 6.734068 6.123857 7.453804 14.712530 7.004699 44 H 3.259350 3.960018 4.091305 10.986340 4.117526 45 H 2.515496 4.185656 2.765589 9.230688 3.745529 46 H 5.641777 6.968414 2.991348 9.638845 6.671274 47 H 6.638332 7.928672 3.469659 10.542124 7.746928 48 H 6.090841 6.953593 4.180229 11.327963 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798905 2.545022 1.566302 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969470 2.523073 1.504214 2.481359 17 C 7.211723 4.789065 4.819100 3.915589 4.673557 18 C 6.672466 4.387701 4.272788 3.671321 4.347499 19 C 10.377993 8.975820 8.934454 8.921990 9.263422 20 C 7.387299 5.369407 5.286382 4.934339 5.478751 21 C 8.374892 6.411887 6.531468 6.147078 6.769751 22 C 9.255036 7.492883 7.598793 7.345469 7.885334 23 C 9.259125 7.685861 7.634346 7.544826 7.934191 24 C 8.374621 6.841804 6.603046 6.599906 6.872074 25 C 7.397471 5.642484 5.347178 5.237729 5.561895 26 C 3.316205 2.517892 1.524982 2.537842 2.998740 27 C 3.735578 3.585939 2.534092 3.623081 3.665552 28 C 4.403948 4.727779 3.809470 4.770808 4.657945 29 C 4.715029 5.087901 4.353908 5.125970 5.096594 30 C 4.383785 4.399084 3.851565 4.424419 4.637559 31 C 3.688585 3.113800 2.564738 3.127534 3.617184 32 H 3.130946 4.457736 5.221272 6.632457 7.638489 33 H 1.081084 2.861278 3.589968 4.875661 5.919141 34 H 4.381105 2.658088 1.923804 2.480358 3.077307 35 H 4.916027 2.739053 2.169165 1.093557 2.154789 36 H 8.130257 5.747207 5.878398 4.951789 5.672671 37 H 8.615766 6.563352 6.822466 6.313259 7.047948 38 H 10.091272 8.353757 8.560450 8.276653 8.864354 39 H 8.625414 7.299637 6.944820 7.075911 7.213845 40 H 6.849663 5.155470 4.630777 4.613401 4.789707 41 H 4.018592 3.824973 2.724823 3.863039 3.818563 42 H 5.547998 6.136045 5.437770 6.176811 6.060453 43 H 5.032410 5.080071 4.700885 5.099366 5.350148 44 H 2.725436 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730021 4.176176 46 H 6.076316 4.224449 2.785716 2.169520 1.092367 47 H 6.848968 4.712429 3.515193 2.172167 1.093082 48 H 5.880678 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719370 1.402333 26 C 3.865361 6.248318 5.759071 10.299709 6.767793 27 C 4.873462 7.239193 6.556107 10.533281 7.373757 28 C 6.128310 8.532101 7.909047 11.868544 8.753724 29 C 6.579229 8.992132 8.556430 12.919288 9.552186 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759479 7.926066 7.041861 8.887207 7.135318 33 H 5.733874 7.630288 7.224155 11.294919 8.086363 34 H 2.436320 4.187179 3.172125 7.107404 3.783535 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890207 7.135931 6.276853 9.768504 6.907818 42 H 7.643536 10.058873 9.632881 13.936945 10.622504 43 H 6.519900 8.782622 8.670868 13.633832 9.877281 44 H 3.386211 5.145614 5.014313 9.892356 6.135853 45 H 2.552528 3.923287 3.538358 8.138920 4.486221 46 H 2.767250 4.799252 4.189991 8.574632 5.085818 47 H 2.690992 4.482875 4.394825 9.432151 5.580344 48 H 3.436271 5.707382 5.404081 10.242603 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038867 7.930659 6.719316 27 C 8.705470 9.614347 9.370984 8.149455 7.063856 28 C 10.088790 10.997931 10.730243 9.486773 8.425432 29 C 10.851021 11.859846 11.718471 10.529492 9.386773 30 C 10.333761 11.442485 11.463918 10.369443 9.137863 31 C 8.979628 10.112093 10.194820 9.152683 7.889554 32 H 7.905855 8.355970 8.091708 7.332451 6.823973 33 H 9.102249 10.066489 10.126412 9.223687 8.166985 34 H 5.112894 6.007119 5.854245 4.737406 3.545488 35 H 6.804306 8.074509 8.404141 7.546732 6.171444 36 H 2.932483 4.252815 5.275410 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051279 8.676764 7.403528 6.419221 42 H 11.928311 12.926137 12.755884 11.546299 10.425419 43 H 11.064422 12.225353 12.329758 11.281035 10.016775 44 H 7.100223 8.259282 8.573385 7.796337 6.559602 45 H 5.426199 6.528697 6.830060 6.111407 4.920029 46 H 6.442881 7.429726 7.308388 6.150478 4.920327 47 H 6.778485 7.934063 8.088428 7.122533 5.810876 48 H 7.832889 8.935626 8.935814 7.822519 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645111 5.637791 6.466810 7.232412 7.238886 33 H 3.156641 3.668886 4.082655 4.086056 3.621164 34 H 3.196446 3.611175 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302354 8.315331 9.603057 10.032399 9.217267 37 H 8.342477 9.148851 10.519221 11.167782 10.526096 38 H 10.060718 10.638002 12.023841 12.856388 12.392937 39 H 8.154360 8.188488 9.471603 10.606726 10.588465 40 H 5.900467 6.128604 7.467399 8.477624 8.320642 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988568 4.928007 4.985129 4.051201 45 H 3.462575 4.491584 5.717453 6.140466 5.434908 46 H 3.324002 3.654301 4.734722 5.439767 5.222877 47 H 4.008388 4.727614 5.639645 5.960346 5.406272 48 H 2.666762 3.192209 3.928299 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495146 0.000000 33 H 3.120146 4.161997 0.000000 34 H 4.435995 5.005971 4.958755 0.000000 35 H 2.832796 7.123842 4.789508 3.483055 0.000000 36 H 7.857476 8.728024 8.554338 5.229407 5.206396 37 H 9.148616 8.359705 9.279012 5.640860 6.817415 38 H 11.046503 9.108871 10.906908 7.030402 8.943286 39 H 9.448900 7.389584 9.498281 5.025221 8.085039 40 H 7.131758 6.464425 7.579298 2.761439 5.629922 41 H 3.369445 5.293471 4.221912 3.170550 4.522595 42 H 3.390731 8.017031 4.853254 6.933336 6.064454 43 H 2.136240 8.028696 4.130994 6.557886 4.576310 44 H 2.806427 5.154480 2.687424 3.641695 2.564508 45 H 4.106439 4.594272 3.791854 2.555326 3.019872 46 H 4.248285 7.414982 6.252142 2.655725 3.062789 47 H 4.428778 8.594208 6.840482 3.887188 2.514402 48 H 3.065557 7.890613 5.742595 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301533 4.959275 4.305050 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212965 8.811207 10.096628 7.340885 5.439275 42 H 11.095207 12.250929 13.928000 11.582125 9.496005 43 H 9.728920 11.173583 13.144599 11.552265 9.241164 44 H 6.036943 7.111106 9.066894 8.311481 6.116855 45 H 4.829003 5.526252 7.347006 6.683724 4.608234 46 H 5.810311 6.879193 8.455290 6.376672 4.040566 47 H 5.373037 6.965497 8.863763 7.540654 5.153438 48 H 6.703479 8.112982 9.925168 8.087687 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473497 5.985230 4.530364 0.000000 45 H 4.567431 7.199676 6.085399 1.772527 0.000000 46 H 3.495126 6.394541 6.057686 4.767556 4.406538 47 H 4.897052 6.874105 5.985673 4.912785 4.822190 48 H 3.556633 5.132397 4.544120 4.416969 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297527 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583111519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1103 309. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000053 -0.000000045 -0.000000294 2 9 0.000000189 0.000000557 0.000000354 3 9 0.000000249 0.000000884 0.000000207 4 8 0.000000138 0.000000116 -0.000000013 5 7 0.000000058 -0.000000109 0.000000540 6 7 0.000000016 0.000000095 0.000000404 7 7 0.000000479 0.000000030 0.000001005 8 7 -0.000000156 -0.000000081 -0.000000226 9 7 -0.000000458 -0.000001262 -0.000000684 10 6 0.000000254 -0.000000120 0.000000657 11 6 0.000000127 0.000000049 0.000000693 12 6 0.000000008 0.000000066 0.000000331 13 6 -0.000000040 0.000000322 -0.000000003 14 6 0.000000015 0.000000342 -0.000000120 15 6 0.000000072 0.000000393 -0.000000288 16 6 0.000000019 -0.000000103 -0.000000141 17 6 -0.000000159 -0.000000383 -0.000000212 18 6 -0.000000121 -0.000000327 -0.000000471 19 6 -0.000000233 -0.000001232 -0.000000434 20 6 -0.000000178 -0.000000597 -0.000000354 21 6 -0.000000274 -0.000000799 -0.000000354 22 6 -0.000000374 -0.000000943 -0.000000441 23 6 -0.000000344 -0.000000914 -0.000000579 24 6 -0.000000245 -0.000000715 -0.000000549 25 6 -0.000000216 -0.000000498 -0.000000434 26 6 0.000000067 0.000000495 0.000000238 27 6 0.000000123 0.000000613 0.000000181 28 6 0.000000208 0.000000801 0.000000293 29 6 0.000000258 0.000000961 0.000000353 30 6 0.000000301 0.000000866 0.000000326 31 6 0.000000269 0.000000611 0.000000367 32 1 0.000000063 -0.000000248 0.000000700 33 1 0.000000172 0.000000355 0.000000628 34 1 0.000000005 -0.000000048 0.000000005 35 1 0.000000017 0.000000328 -0.000000027 36 1 -0.000000180 -0.000000481 -0.000000381 37 1 -0.000000247 -0.000000833 -0.000000355 38 1 -0.000000341 -0.000001170 -0.000000466 39 1 -0.000000253 -0.000000682 -0.000000530 40 1 -0.000000173 -0.000000341 -0.000000407 41 1 0.000000147 0.000000454 0.000000070 42 1 0.000000320 0.000001130 0.000000417 43 1 0.000000306 0.000000978 0.000000455 44 1 0.000000121 0.000000206 0.000000378 45 1 0.000000053 -0.000000162 0.000000237 46 1 -0.000000046 0.000000355 -0.000000396 47 1 -0.000000033 0.000000445 -0.000000434 48 1 0.000000068 0.000000637 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000446 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 0.000000047 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= 2.27D-12 DEPred=-1.09D-11 R=-2.08D-01 Trust test=-2.08D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.66922610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 -0.00000 0.00000 0.00000 0.00000 3.11693 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 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-0.00000 3.14068 D30 0.91561 -0.00000 0.00000 -0.00002 -0.00002 0.91559 D31 3.03151 -0.00000 0.00000 -0.00002 -0.00002 3.03149 D32 -1.13778 -0.00000 0.00000 -0.00002 -0.00002 -1.13780 D33 3.04617 -0.00000 0.00000 -0.00002 -0.00002 3.04615 D34 -1.12111 -0.00000 0.00000 -0.00002 -0.00002 -1.12113 D35 0.99278 -0.00000 0.00000 -0.00002 -0.00002 0.99277 D36 -1.14973 -0.00000 0.00000 -0.00002 -0.00002 -1.14975 D37 0.96617 -0.00000 0.00000 -0.00001 -0.00001 0.96616 D38 3.08006 -0.00000 0.00000 -0.00002 -0.00002 3.08005 D39 -1.05278 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D40 1.07699 -0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D42 3.11901 -0.00000 0.00000 -0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00000 -0.00000 -1.03440 D44 1.02945 -0.00000 0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D47 -1.07753 0.00000 0.00000 -0.00000 -0.00000 -1.07754 D48 -0.01374 -0.00000 0.00000 0.00000 0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D50 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 D51 -1.05804 0.00000 0.00000 0.00000 0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 0.00000 0.00000 -2.11172 D53 1.04455 0.00000 0.00000 0.00000 0.00000 1.04455 D54 1.00634 -0.00000 0.00000 0.00000 0.00000 1.00634 D55 3.10183 -0.00000 0.00000 0.00000 0.00000 3.10183 D56 -1.09024 -0.00000 0.00000 0.00000 0.00000 -1.09024 D57 -1.13356 0.00000 0.00000 0.00000 0.00000 -1.13356 D58 0.96193 0.00000 0.00000 0.00000 0.00000 0.96193 D59 3.05305 0.00000 0.00000 0.00000 0.00000 3.05305 D60 3.08506 0.00000 0.00000 0.00000 0.00000 3.08506 D61 -1.10264 0.00000 0.00000 0.00000 0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 0.00000 0.00000 0.98848 D63 2.36089 -0.00000 0.00000 -0.00000 -0.00000 2.36089 D64 -0.80861 -0.00000 0.00000 -0.00000 -0.00000 -0.80861 D65 -1.77172 -0.00000 0.00000 -0.00000 -0.00000 -1.77172 D66 1.34197 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0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.299065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977251 6.694372 2 9 0 -2.005378 10.811605 2.790462 3 9 0 2.380428 9.362863 -0.051220 4 8 0 1.084752 8.431535 4.468650 5 7 0 1.112906 11.206998 5.095357 6 7 0 2.111510 10.935106 5.962670 7 7 0 2.702805 12.624614 4.577926 8 7 0 -0.487056 7.380680 6.491406 9 7 0 3.763379 4.203124 11.978390 10 6 0 3.037975 11.809900 5.611627 11 6 0 1.483574 12.211743 4.279362 12 6 0 -0.111182 10.438717 5.109421 13 6 0 -0.054422 9.196623 4.176823 14 6 0 -1.350911 8.340590 4.375885 15 6 0 -1.363109 7.114367 3.453561 16 6 0 -1.472200 7.893356 5.806944 17 6 0 -2.182724 7.278568 8.051757 18 6 0 -0.862545 7.032628 7.771371 19 6 0 2.980403 4.686039 11.266885 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109183 6.369119 10.064293 22 6 0 0.820815 5.793651 10.914434 23 6 0 2.016789 5.278597 10.393125 24 6 0 2.266422 5.349690 9.015730 25 6 0 1.326845 5.924532 8.174054 26 6 0 0.065207 9.648515 2.725255 27 6 0 1.182086 9.293446 1.967005 28 6 0 1.293241 9.720935 0.652485 29 6 0 0.324967 10.502236 0.040648 30 6 0 -0.793887 10.863894 0.784487 31 6 0 -0.902681 10.436142 2.097900 32 1 0 3.987958 11.865132 6.126183 33 1 0 0.841907 12.607208 3.504368 34 1 0 0.914041 7.995908 5.326340 35 1 0 -2.211648 8.972414 4.139676 36 1 0 -2.732898 7.070635 8.958192 37 1 0 -1.018905 6.784558 10.485368 38 1 0 0.632233 5.747679 11.981603 39 1 0 3.191815 4.952201 8.612743 40 1 0 1.515709 5.973329 7.107554 41 1 0 1.958473 8.684679 2.413069 42 1 0 0.446201 10.817709 -0.989490 43 1 0 -1.583711 11.472967 0.358729 44 1 0 -0.939516 11.090531 4.826708 45 1 0 -0.259683 10.114539 6.140908 46 1 0 -0.479552 6.497710 3.633356 47 1 0 -2.255037 6.509369 3.635958 48 1 0 -1.366247 7.421432 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246169 4.793263 0.000000 5 N 5.441762 3.897766 5.612015 2.845479 0.000000 6 N 5.920257 5.198743 6.221828 3.090986 1.350321 7 N 7.628556 5.352477 5.672032 4.495769 2.192064 8 N 2.556261 5.270060 7.413330 2.768830 4.376019 9 N 9.350309 12.703095 13.162332 9.025005 10.171303 10 C 7.203497 5.864381 6.203886 4.066303 2.082285 11 C 6.599085 4.043512 5.260647 3.805898 1.346386 12 C 4.088019 3.017382 5.830763 2.422731 1.445284 13 C 4.036466 2.887282 4.881852 1.402940 2.499593 14 C 2.847954 3.007958 5.879387 2.439125 3.847640 15 C 3.716404 3.810746 5.599401 2.959284 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262553 17 C 1.715143 6.339955 9.530208 4.984415 5.918956 18 C 2.543650 6.355800 8.782927 4.081284 5.337493 19 C 8.190297 11.585780 12.261001 7.989883 9.170507 20 C 3.983503 7.641127 9.482813 4.759612 6.048879 21 C 4.700520 8.731544 10.839016 6.081962 7.041939 22 C 6.074957 9.958220 11.636891 6.969665 7.953068 23 C 6.765799 10.227047 11.220419 6.775627 8.001830 24 C 6.297189 9.318517 9.916055 5.618724 7.141987 25 C 4.981781 7.998140 8.977042 4.480368 6.117891 26 C 5.265521 2.375785 3.626384 2.357952 3.023893 27 C 6.424481 3.625302 2.348207 2.647751 3.667841 28 C 7.594247 4.079387 1.343648 4.033501 4.688286 29 C 7.840135 3.617692 2.351920 4.946946 5.164071 30 C 6.926088 2.344010 3.609401 4.797782 4.726224 31 C 5.605756 1.355196 4.068102 3.686298 3.693449 32 H 7.985871 6.939526 6.856079 4.792244 3.124366 33 H 6.789758 3.441058 5.053220 4.292441 2.136650 34 H 4.112710 4.783496 5.739078 0.977009 3.225523 35 H 2.843150 2.290316 6.229223 3.356640 4.118174 36 H 2.449580 7.250175 10.609897 6.048346 6.842602 37 H 4.424842 8.740813 11.367621 6.583222 7.290735 38 H 6.772132 10.820231 12.685211 7.990765 8.800886 39 H 7.122528 9.759221 9.755847 5.806805 7.471034 40 H 4.925247 7.378635 7.967731 3.632123 5.621609 41 H 6.562391 4.514240 2.590502 2.247862 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133630 43 H 7.366599 2.555099 4.509434 5.767361 5.456934 44 H 4.157036 2.315201 6.148256 3.360971 2.073204 45 H 3.491413 3.841723 6.773304 2.726986 2.042216 46 H 4.211113 4.652774 5.474001 2.623822 5.181772 47 H 3.465807 4.391632 6.574591 3.942372 5.961595 48 H 4.611164 3.471374 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434642 6.429266 0.000000 9 N 9.178080 11.261136 7.633483 0.000000 10 C 1.321678 1.358174 5.728686 9.946101 0.000000 11 C 2.204004 1.321411 5.667071 11.340659 2.086282 12 C 2.432036 3.602659 3.376796 10.053735 3.471245 13 C 3.301944 4.417499 2.973569 10.018737 4.295438 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741660 6.939645 3.172837 10.364793 6.787843 16 C 4.703134 6.428526 1.304543 8.894709 5.976549 17 C 6.014565 8.032191 2.306601 7.760989 7.330954 18 C 5.229316 7.360715 1.378566 6.863255 6.534591 19 C 8.242603 10.384613 6.487646 1.162970 9.095858 20 C 5.618633 7.859320 2.462813 5.393771 6.839184 21 C 6.527099 8.782865 3.732501 4.832395 7.702787 22 C 7.253993 9.505539 4.877742 3.510052 8.320505 23 C 7.185680 9.394207 5.090325 2.592351 8.158643 24 C 6.367264 8.532822 4.251915 3.511815 7.342855 25 C 5.532790 7.727645 2.870872 4.834555 6.643158 26 C 4.040238 4.387080 4.430797 11.355583 4.673336 27 C 4.418622 4.497352 5.187958 11.523987 4.802097 28 C 5.508343 5.082058 6.537526 12.838378 5.656939 29 C 6.200763 5.544862 7.212196 13.928790 6.332946 30 C 5.938012 5.451346 6.692970 13.799928 6.235333 31 C 4.926536 4.892797 5.367633 12.579616 5.455479 32 H 2.100652 2.150704 6.345821 9.643917 1.081798 33 H 3.232811 2.148435 6.164830 12.287094 3.146260 34 H 3.236933 5.018438 1.923267 8.170295 4.374816 35 H 5.085781 6.138605 3.322419 10.949545 6.146259 36 H 6.882992 8.920778 3.350368 7.716595 8.183098 37 H 6.890671 9.102486 4.073077 5.635881 8.091087 38 H 8.082402 10.314743 5.836246 3.491381 9.116727 39 H 6.632126 8.682442 4.892001 3.495051 7.487215 40 H 5.126887 7.214416 2.524153 5.648955 6.214551 41 H 4.205653 4.556723 4.930908 10.716221 4.600338 42 H 7.149795 6.273221 8.285405 14.930584 7.160760 43 H 6.734100 6.123898 7.453804 14.712530 7.004744 44 H 3.259345 3.960026 4.091324 10.986363 4.117526 45 H 2.515483 4.185657 2.765598 9.230713 3.745522 46 H 5.641789 6.968397 2.991344 9.638837 6.671275 47 H 6.638334 7.928665 3.469658 10.542119 7.746927 48 H 6.090857 6.953589 4.180227 11.327956 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523073 1.504214 2.481358 17 C 7.211721 4.789067 4.819099 3.915589 4.673557 18 C 6.672454 4.387707 4.272788 3.671321 4.347498 19 C 10.377966 8.975832 8.934455 8.921989 9.263417 20 C 7.387281 5.369415 5.286382 4.934339 5.478748 21 C 8.374877 6.411894 6.531468 6.147078 6.769749 22 C 9.255017 7.492892 7.598793 7.345469 7.885331 23 C 9.259100 7.685872 7.634347 7.544825 7.934187 24 C 8.374593 6.841816 6.603047 6.599905 6.872068 25 C 7.397446 5.642496 5.347179 5.237728 5.561889 26 C 3.316194 2.517891 1.524981 2.537841 2.998737 27 C 3.735551 3.585940 2.534092 3.623080 3.665549 28 C 4.403929 4.727779 3.809470 4.770807 4.657941 29 C 4.715027 5.087900 4.353907 5.125969 5.096590 30 C 4.383797 4.399081 3.851564 4.424418 4.637555 31 C 3.688596 3.113797 2.564737 3.127533 3.617182 32 H 3.130947 4.457736 5.221281 6.632455 7.638494 33 H 1.081084 2.861280 3.589942 4.875656 5.919120 34 H 4.381072 2.658091 1.923805 2.480358 3.077309 35 H 4.916038 2.739052 2.169165 1.093557 2.154789 36 H 8.130257 5.747209 5.878397 4.951789 5.672671 37 H 8.615756 6.563356 6.822465 6.313260 7.047948 38 H 10.091255 8.353765 8.560449 8.276654 8.864351 39 H 8.625383 7.299651 6.944822 7.075910 7.213838 40 H 6.849636 5.155483 4.630780 4.613399 4.789700 41 H 4.018552 3.824975 2.724824 3.863038 3.818561 42 H 5.547997 6.136043 5.437770 6.176809 6.060449 43 H 5.032433 5.080068 4.700884 5.099365 5.350145 44 H 2.725448 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177689 2.730014 4.176172 46 H 6.076294 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880665 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759069 10.299707 6.767791 27 C 4.873460 7.239190 6.556103 10.533276 7.373752 28 C 6.128308 8.532099 7.909043 11.868537 8.753719 29 C 6.579228 8.992131 8.556428 12.919283 9.552183 30 C 5.874460 8.221718 7.968681 12.739380 9.100330 31 C 4.532893 6.859825 6.616177 11.498361 7.771877 32 H 6.759456 7.926015 7.041813 8.887146 7.135262 33 H 5.733877 7.630304 7.224155 11.294898 8.086356 34 H 2.436317 4.187173 3.172120 7.107401 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890204 7.135927 6.276848 9.768496 6.907812 42 H 7.643535 10.058872 9.632879 13.936939 10.622501 43 H 6.519900 8.782624 8.670869 13.633832 9.877282 44 H 3.386228 5.145636 5.014334 9.892378 6.135875 45 H 2.552524 3.923284 3.538365 8.138943 4.486236 46 H 2.767248 4.799250 4.189987 8.574625 5.085813 47 H 2.690992 4.482876 4.394824 9.432147 5.580343 48 H 3.436270 5.707383 5.404079 10.242597 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930657 6.719314 27 C 8.705465 9.614341 9.370978 8.149449 7.063851 28 C 10.088785 10.997924 10.730236 9.486766 8.425426 29 C 10.851018 11.859842 11.718466 10.529487 9.386769 30 C 10.333761 11.442484 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194819 9.152682 7.889554 32 H 7.905785 8.355897 8.091647 7.332405 6.823930 33 H 9.102249 10.066482 10.126394 9.223661 8.166963 34 H 5.112888 6.007114 5.854241 4.737405 3.545487 35 H 6.804307 8.074510 8.404142 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051271 8.676756 7.403521 6.419214 42 H 11.928307 12.926132 12.755879 11.546293 10.425414 43 H 11.064424 12.225354 12.329758 11.281034 10.016774 44 H 7.100245 8.259304 8.573408 7.796358 6.559623 45 H 5.426211 6.528713 6.830081 6.111432 4.920051 46 H 6.442876 7.429720 7.308381 6.150470 4.920319 47 H 6.778484 7.934062 8.088425 7.122528 5.810872 48 H 7.832887 8.935623 8.935808 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645146 5.637841 6.466873 7.232477 7.238939 33 H 3.156602 3.668818 4.082586 4.086012 3.621149 34 H 3.196447 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302353 8.315328 9.603055 10.032399 9.217268 37 H 8.342476 9.148846 10.519217 11.167780 10.526097 38 H 10.060716 10.637996 12.023835 12.856385 12.392937 39 H 8.154358 8.188483 9.471595 10.606720 10.588462 40 H 5.900466 6.128599 7.467393 8.477620 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739522 3.988560 4.927995 4.985116 4.051188 45 H 3.462573 4.491587 5.717454 6.140464 5.434901 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406268 48 H 2.666758 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495185 0.000000 33 H 3.120139 4.161998 0.000000 34 H 4.435994 5.005957 4.958716 0.000000 35 H 2.832798 7.123843 4.789524 3.483054 0.000000 36 H 7.857477 8.727966 8.554359 5.229401 5.206397 37 H 9.148617 8.359629 9.279021 5.640852 6.817416 38 H 11.046503 9.108791 10.906906 7.030396 8.943288 39 H 9.448899 7.389549 9.498246 5.025222 8.085039 40 H 7.131757 6.464399 7.579268 2.761441 5.629921 41 H 3.369445 5.293516 4.221835 3.170551 4.522596 42 H 3.390731 8.017103 4.853211 6.933336 6.064455 43 H 2.136241 8.028749 4.131001 6.557886 4.576312 44 H 2.806416 5.154478 2.687445 3.641702 2.564518 45 H 4.106432 4.594263 3.791865 2.555336 3.019858 46 H 4.248283 7.414988 6.252108 2.655728 3.062789 47 H 4.428774 8.594208 6.840469 3.887190 2.514400 48 H 3.065553 7.890630 5.742567 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811200 10.096619 7.340877 5.439269 42 H 11.095207 12.250927 13.927996 11.582118 9.495999 43 H 9.728922 11.173585 13.144601 11.552263 9.241162 44 H 6.036965 7.111128 9.066917 8.311501 6.116874 45 H 4.828999 5.526258 7.347020 6.683751 4.608258 46 H 5.810309 6.879190 8.455284 6.376663 4.040556 47 H 5.373039 6.965499 8.863763 7.540647 5.153431 48 H 6.703480 8.112982 9.925166 8.087678 5.702436 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985216 4.530351 0.000000 45 H 4.567439 7.199673 6.085390 1.772528 0.000000 46 H 3.495125 6.394538 6.057684 4.767563 4.406541 47 H 4.897050 6.874100 5.985668 4.912792 4.822184 48 H 3.556631 5.132391 4.544115 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587700950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000005 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 594. 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 4.00D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 -0.000000130 -0.000000120 2 9 0.000000161 0.000000598 0.000000270 3 9 0.000000216 0.000000894 0.000000243 4 8 -0.000000118 0.000000198 0.000000041 5 7 0.000000216 0.000000160 0.000000535 6 7 0.000000117 -0.000000424 0.000000539 7 7 -0.000000057 0.000000091 0.000000597 8 7 -0.000000021 -0.000000222 -0.000000251 9 7 -0.000000362 -0.000001327 -0.000000587 10 6 -0.000000013 -0.000000172 0.000000724 11 6 0.000000219 0.000000257 0.000000659 12 6 0.000000233 0.000000142 0.000000317 13 6 0.000000216 0.000000143 0.000000217 14 6 0.000000028 0.000000162 -0.000000056 15 6 -0.000000051 0.000000473 -0.000000330 16 6 -0.000000080 0.000000135 -0.000000224 17 6 -0.000000133 -0.000000319 -0.000000423 18 6 -0.000000170 -0.000000388 -0.000000120 19 6 -0.000000519 -0.000001034 -0.000000749 20 6 -0.000000239 -0.000000516 -0.000000404 21 6 -0.000000238 -0.000000790 -0.000000438 22 6 -0.000000242 -0.000001028 -0.000000488 23 6 -0.000000275 -0.000000971 -0.000000425 24 6 -0.000000277 -0.000000700 -0.000000435 25 6 -0.000000192 -0.000000548 -0.000000419 26 6 0.000000261 0.000000484 0.000000134 27 6 0.000000175 0.000000549 0.000000168 28 6 0.000000236 0.000000824 0.000000181 29 6 0.000000303 0.000000947 0.000000352 30 6 0.000000217 0.000000882 0.000000435 31 6 0.000000163 0.000000678 0.000000183 32 1 0.000000166 -0.000000289 0.000000744 33 1 0.000000311 0.000000302 0.000000850 34 1 -0.000000026 0.000000043 -0.000000179 35 1 0.000000127 0.000000339 0.000000010 36 1 -0.000000192 -0.000000501 -0.000000353 37 1 -0.000000260 -0.000000828 -0.000000360 38 1 -0.000000363 -0.000001156 -0.000000495 39 1 -0.000000270 -0.000000667 -0.000000524 40 1 -0.000000158 -0.000000335 -0.000000408 41 1 0.000000090 0.000000485 0.000000109 42 1 0.000000338 0.000001140 0.000000402 43 1 0.000000308 0.000000984 0.000000445 44 1 0.000000150 0.000000113 0.000000454 45 1 0.000000022 -0.000000015 0.000000287 46 1 0.000000016 0.000000355 -0.000000377 47 1 0.000000001 0.000000408 -0.000000469 48 1 0.000000060 0.000000578 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001327 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000053 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= -1.14D-11 DEPred=-1.30D-11 R= 8.75D-01 Trust test= 8.75D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.19706528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00001 -0.00001 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.299612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977246 6.694370 2 9 0 -2.005370 10.811611 2.790470 3 9 0 2.380432 9.362865 -0.051218 4 8 0 1.084754 8.431522 4.468646 5 7 0 1.112911 11.206998 5.095349 6 7 0 2.111547 10.935090 5.962620 7 7 0 2.702777 12.624645 4.577907 8 7 0 -0.487057 7.380675 6.491408 9 7 0 3.763371 4.203127 11.978402 10 6 0 3.037990 11.809904 5.611572 11 6 0 1.483541 12.211771 4.279371 12 6 0 -0.111170 10.438706 5.109429 13 6 0 -0.054416 9.196616 4.176826 14 6 0 -1.350908 8.340587 4.375886 15 6 0 -1.363110 7.114365 3.453560 16 6 0 -1.472200 7.893352 5.806945 17 6 0 -2.182727 7.278562 8.051756 18 6 0 -0.862549 7.032622 7.771373 19 6 0 2.980395 4.686041 11.266895 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109192 6.369112 10.064295 22 6 0 0.820805 5.793646 10.914439 23 6 0 2.016783 5.278597 10.393133 24 6 0 2.266420 5.349692 9.015740 25 6 0 1.326843 5.924532 8.174061 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182090 9.293444 1.967007 28 6 0 1.293246 9.720938 0.652488 29 6 0 0.324974 10.502243 0.040654 30 6 0 -0.793880 10.863901 0.784494 31 6 0 -0.902674 10.436146 2.097906 32 1 0 3.987990 11.865130 6.126098 33 1 0 0.841843 12.607253 3.504412 34 1 0 0.914044 7.995895 5.326337 35 1 0 -2.211643 8.972415 4.139678 36 1 0 -2.732903 7.070628 8.958190 37 1 0 -1.018916 6.784548 10.485368 38 1 0 0.632219 5.747672 11.981607 39 1 0 3.191815 4.952207 8.612755 40 1 0 1.515712 5.973331 7.107562 41 1 0 1.958475 8.684674 2.413069 42 1 0 0.446208 10.817719 -0.989483 43 1 0 -1.583701 11.472979 0.358739 44 1 0 -0.939512 11.090515 4.826731 45 1 0 -0.259655 10.114523 6.140917 46 1 0 -0.479553 6.497708 3.633353 47 1 0 -2.255039 6.509368 3.635957 48 1 0 -1.366250 7.421432 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793261 0.000000 5 N 5.441772 3.897753 5.612004 2.845491 0.000000 6 N 5.920291 5.198729 6.221772 3.090973 1.350321 7 N 7.628564 5.352446 5.672029 4.495801 2.192064 8 N 2.556261 5.270060 7.413334 2.768833 4.376029 9 N 9.350309 12.703091 13.162340 9.025007 10.171311 10 C 7.203525 5.864357 6.203836 4.066310 2.082285 11 C 6.599081 4.043485 5.260673 3.805935 1.346386 12 C 4.088022 3.017387 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499595 14 C 2.847954 3.007960 5.879388 2.439124 3.847642 15 C 3.716402 3.810749 5.599404 2.959280 5.057252 16 C 1.738193 4.230795 7.163820 2.935760 4.262560 17 C 1.715142 6.339954 9.530211 4.984419 5.918968 18 C 2.543650 6.355800 8.782932 4.081288 5.337505 19 C 8.190296 11.585777 12.261008 7.989885 9.170515 20 C 3.983503 7.641126 9.482818 4.759615 6.048890 21 C 4.700518 8.731542 10.839022 6.081968 7.041953 22 C 6.074956 9.958218 11.636898 6.969670 7.953081 23 C 6.765799 10.227045 11.220427 6.775630 8.001840 24 C 6.297189 9.318515 9.916062 5.618725 7.141994 25 C 4.981781 7.998139 8.977048 4.480369 6.117898 26 C 5.265522 2.375786 3.626384 2.357951 3.023884 27 C 6.424482 3.625302 2.348207 2.647750 3.667833 28 C 7.594249 4.079387 1.343648 4.033500 4.688274 29 C 7.840136 3.617692 2.351920 4.946945 5.164056 30 C 6.926089 2.344009 3.609401 4.797781 4.726208 31 C 5.605757 1.355196 4.068102 3.686298 3.693435 32 H 7.985908 6.939501 6.856005 4.792243 3.124365 33 H 6.789737 3.441027 5.053297 4.292492 2.136650 34 H 4.112715 4.783497 5.739076 0.977009 3.225536 35 H 2.843150 2.290317 6.229223 3.356639 4.118171 36 H 2.449579 7.250174 10.609900 6.048351 6.842615 37 H 4.424841 8.740811 11.367627 6.583229 7.290751 38 H 6.772131 10.820229 12.685218 7.990771 8.800900 39 H 7.122529 9.759219 9.755854 5.806805 7.471037 40 H 4.925249 7.378635 7.967736 3.632121 5.621612 41 H 6.562393 4.514240 2.590502 2.247859 3.777794 42 H 8.873689 4.505365 2.595797 5.991064 6.133614 43 H 7.366600 2.555098 4.509434 5.767361 5.456917 44 H 4.157020 2.315210 6.148267 3.360971 2.073202 45 H 3.491429 3.841738 6.773300 2.726980 2.042217 46 H 4.211113 4.652776 5.474003 2.623816 5.181775 47 H 3.465803 4.391637 6.574595 3.942368 5.961597 48 H 4.611161 3.471378 4.882543 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434661 6.429289 0.000000 9 N 9.178098 11.261179 7.633483 0.000000 10 C 1.321678 1.358174 5.728712 9.946143 0.000000 11 C 2.204004 1.321411 5.667085 11.340683 2.086281 12 C 2.432036 3.602658 3.376790 10.053721 3.471244 13 C 3.301931 4.417507 2.973569 10.018734 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741651 6.939653 3.172839 10.364799 6.787841 16 C 4.703152 6.428538 1.304543 8.894709 5.976568 17 C 6.014605 8.032210 2.306601 7.760988 7.330992 18 C 5.229348 7.360740 1.378566 6.863255 6.534628 19 C 8.242623 10.384655 6.487646 1.162970 9.095901 20 C 5.618664 7.859352 2.462813 5.393770 6.839225 21 C 6.527141 8.782899 3.732501 4.832395 7.702837 22 C 7.254030 9.505578 4.877742 3.510052 8.320556 23 C 7.185704 9.394247 5.090325 2.592351 8.158686 24 C 6.367275 8.532861 4.251915 3.511815 7.342888 25 C 5.532803 7.727680 2.870872 4.834555 6.643189 26 C 4.040207 4.387073 4.430798 11.355584 4.673309 27 C 4.418576 4.497354 5.187961 11.523991 4.802061 28 C 5.508293 5.082048 6.537530 12.838383 5.656892 29 C 6.200717 5.544836 7.212199 13.928793 6.332896 30 C 5.937976 5.451313 6.692971 13.799928 6.235289 31 C 4.926509 4.892772 5.367634 12.579615 5.455446 32 H 2.100652 2.150704 6.345852 9.643973 1.081798 33 H 3.232811 2.148434 6.164839 12.287114 3.146260 34 H 3.236933 5.018470 1.923271 8.170296 4.374834 35 H 5.085782 6.138596 3.322419 10.949544 6.146256 36 H 6.883037 8.920797 3.350368 7.716594 8.183141 37 H 6.890721 9.102518 4.073077 5.635881 8.091142 38 H 8.082445 10.314783 5.836246 3.491381 9.116783 39 H 6.632125 8.682481 4.892001 3.495051 7.487240 40 H 5.126886 7.214448 2.524153 5.648954 6.214572 41 H 4.205606 4.556741 4.930912 10.716227 4.600309 42 H 7.149746 6.273190 8.285408 14.930588 7.160705 43 H 6.734068 6.123856 7.453805 14.712529 7.004699 44 H 3.259350 3.960018 4.091305 10.986338 4.117526 45 H 2.515495 4.185656 2.765589 9.230686 3.745528 46 H 5.641777 6.968413 2.991348 9.638846 6.671274 47 H 6.638332 7.928672 3.469659 10.542125 7.746928 48 H 6.090842 6.953592 4.180230 11.327964 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673557 18 C 6.672465 4.387701 4.272788 3.671321 4.347500 19 C 10.377990 8.975818 8.934453 8.921989 9.263423 20 C 7.387297 5.369406 5.286382 4.934339 5.478751 21 C 8.374891 6.411887 6.531468 6.147078 6.769751 22 C 9.255034 7.492883 7.598793 7.345469 7.885334 23 C 9.259122 7.685860 7.634345 7.544826 7.934192 24 C 8.374617 6.841802 6.603045 6.599906 6.872074 25 C 7.397468 5.642483 5.347177 5.237729 5.561896 26 C 3.316203 2.517892 1.524982 2.537842 2.998740 27 C 3.735576 3.585939 2.534092 3.623081 3.665552 28 C 4.403947 4.727779 3.809470 4.770808 4.657945 29 C 4.715028 5.087902 4.353908 5.125971 5.096594 30 C 4.383784 4.399085 3.851565 4.424420 4.637559 31 C 3.688584 3.113801 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221272 6.632457 7.638488 33 H 1.081084 2.861278 3.589967 4.875661 5.919140 34 H 4.381104 2.658088 1.923804 2.480358 3.077307 35 H 4.916027 2.739054 2.169165 1.093557 2.154789 36 H 8.130258 5.747207 5.878398 4.951789 5.672671 37 H 8.615767 6.563352 6.822466 6.313260 7.047948 38 H 10.091271 8.353757 8.560450 8.276653 8.864354 39 H 8.625409 7.299635 6.944818 7.075911 7.213846 40 H 6.849659 5.155468 4.630776 4.613400 4.789708 41 H 4.018590 3.824973 2.724822 3.863039 3.818563 42 H 5.547996 6.136045 5.437770 6.176811 6.060453 43 H 5.032409 5.080072 4.700886 5.099367 5.350148 44 H 2.725436 1.091295 2.189206 2.816845 4.227860 45 H 3.301898 1.091380 2.177689 2.730022 4.176176 46 H 6.076314 4.224449 2.785716 2.169520 1.092367 47 H 6.848968 4.712429 3.515193 2.172167 1.093082 48 H 5.880677 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719370 1.402333 26 C 3.865362 6.248318 5.759071 10.299707 6.767793 27 C 4.873462 7.239193 6.556106 10.533280 7.373756 28 C 6.128310 8.532101 7.909046 11.868542 8.753723 29 C 6.579229 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221718 7.968682 12.739381 9.100331 31 C 4.532894 6.859825 6.616178 11.498360 7.771877 32 H 6.759479 7.926066 7.041860 8.887202 7.135316 33 H 5.733874 7.630289 7.224155 11.294916 8.086362 34 H 2.436320 4.187179 3.172125 7.107403 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768501 6.907816 42 H 7.643536 10.058874 9.632881 13.936943 10.622504 43 H 6.519901 8.782623 8.670869 13.633832 9.877282 44 H 3.386211 5.145615 5.014313 9.892354 6.135852 45 H 2.552529 3.923288 3.538358 8.138918 4.486220 46 H 2.767250 4.799252 4.189991 8.574634 5.085819 47 H 2.690992 4.482874 4.394825 9.432152 5.580345 48 H 3.436271 5.707382 5.404081 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930658 6.719315 27 C 8.705469 9.614346 9.370983 8.149453 7.063854 28 C 10.088790 10.997929 10.730241 9.486771 8.425430 29 C 10.851021 11.859845 11.718470 10.529490 9.386772 30 C 10.333762 11.442485 11.463917 10.369442 9.137862 31 C 8.979629 10.112093 10.194819 9.152682 7.889554 32 H 7.905853 8.355967 8.091704 7.332446 6.823969 33 H 9.102249 10.066488 10.126409 9.223684 8.166982 34 H 5.112894 6.007119 5.854244 4.737405 3.545487 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051278 8.676762 7.403526 6.419219 42 H 11.928310 12.926136 12.755883 11.546297 10.425418 43 H 11.064423 12.225353 12.329758 11.281034 10.016775 44 H 7.100222 8.259281 8.573384 7.796335 6.559601 45 H 5.426199 6.528696 6.830058 6.111405 4.920027 46 H 6.442881 7.429727 7.308390 6.150479 4.920328 47 H 6.778485 7.934064 8.088429 7.122535 5.810877 48 H 7.832889 8.935627 8.935815 7.822520 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645111 5.637790 6.466808 7.232411 7.238886 33 H 3.156639 3.668884 4.082652 4.086054 3.621162 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764374 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315330 9.603057 10.032400 9.217268 37 H 8.342478 9.148850 10.519221 11.167782 10.526097 38 H 10.060718 10.638001 12.023840 12.856388 12.392937 39 H 8.154358 8.188486 9.471600 10.606724 10.588464 40 H 5.900466 6.128602 7.467397 8.477623 8.320641 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988568 4.928007 4.985130 4.051202 45 H 3.462575 4.491584 5.717453 6.140467 5.434908 46 H 3.324001 3.654300 4.734721 5.439766 5.222877 47 H 4.008389 4.727614 5.639645 5.960346 5.406273 48 H 2.666762 3.192209 3.928299 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495146 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435995 5.005971 4.958754 0.000000 35 H 2.832797 7.123842 4.789508 3.483055 0.000000 36 H 7.857477 8.728024 8.554339 5.229407 5.206396 37 H 9.148617 8.359705 9.279012 5.640860 6.817415 38 H 11.046503 9.108869 10.906907 7.030402 8.943286 39 H 9.448899 7.389578 9.498277 5.025219 8.085039 40 H 7.131757 6.464421 7.579295 2.761437 5.629922 41 H 3.369445 5.293469 4.221910 3.170549 4.522595 42 H 3.390731 8.017030 4.853251 6.933335 6.064455 43 H 2.136240 8.028696 4.130993 6.557886 4.576312 44 H 2.806428 5.154480 2.687424 3.641696 2.564509 45 H 4.106440 4.594272 3.791854 2.555326 3.019872 46 H 4.248285 7.414981 6.252140 2.655724 3.062789 47 H 4.428778 8.594208 6.840481 3.887188 2.514403 48 H 3.065557 7.890613 5.742593 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301533 4.959275 4.305050 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212965 8.811206 10.096626 7.340882 5.439272 42 H 11.095208 12.250929 13.927999 11.582123 9.496003 43 H 9.728922 11.173584 13.144600 11.552264 9.241163 44 H 6.036944 7.111106 9.066894 8.311478 6.116853 45 H 4.829004 5.526252 7.347005 6.683722 4.608232 46 H 5.810311 6.879193 8.455290 6.376674 4.040567 47 H 5.373037 6.965497 8.863764 7.540656 5.153439 48 H 6.703479 8.112983 9.925169 8.087688 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985231 4.530365 0.000000 45 H 4.567431 7.199676 6.085399 1.772527 0.000000 46 H 3.495125 6.394540 6.057686 4.767556 4.406539 47 H 4.897052 6.874106 5.985674 4.912786 4.822191 48 H 3.556634 5.132397 4.544120 4.416970 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583723461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000007 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000048 -0.000000026 -0.000000303 2 9 0.000000242 0.000000526 0.000000385 3 9 0.000000258 0.000000880 0.000000197 4 8 0.000000173 0.000000086 0.000000008 5 7 0.000000023 -0.000000124 0.000000498 6 7 0.000000030 0.000000132 0.000000424 7 7 0.000000485 0.000000030 0.000001035 8 7 -0.000000153 -0.000000062 -0.000000212 9 7 -0.000000468 -0.000001261 -0.000000691 10 6 0.000000290 -0.000000113 0.000000627 11 6 0.000000158 0.000000056 0.000000722 12 6 -0.000000036 0.000000018 0.000000305 13 6 -0.000000040 0.000000321 -0.000000004 14 6 0.000000036 0.000000359 -0.000000132 15 6 0.000000081 0.000000383 -0.000000296 16 6 0.000000019 -0.000000108 -0.000000133 17 6 -0.000000157 -0.000000385 -0.000000207 18 6 -0.000000123 -0.000000340 -0.000000485 19 6 -0.000000222 -0.000001232 -0.000000422 20 6 -0.000000169 -0.000000603 -0.000000344 21 6 -0.000000271 -0.000000798 -0.000000358 22 6 -0.000000371 -0.000000942 -0.000000446 23 6 -0.000000355 -0.000000910 -0.000000588 24 6 -0.000000247 -0.000000714 -0.000000548 25 6 -0.000000215 -0.000000499 -0.000000426 26 6 0.000000009 0.000000515 0.000000229 27 6 0.000000145 0.000000616 0.000000162 28 6 0.000000208 0.000000797 0.000000316 29 6 0.000000259 0.000000968 0.000000335 30 6 0.000000312 0.000000864 0.000000315 31 6 0.000000226 0.000000608 0.000000420 32 1 0.000000060 -0.000000246 0.000000698 33 1 0.000000169 0.000000352 0.000000629 34 1 -0.000000012 -0.000000036 0.000000027 35 1 0.000000004 0.000000348 -0.000000042 36 1 -0.000000179 -0.000000483 -0.000000380 37 1 -0.000000249 -0.000000833 -0.000000354 38 1 -0.000000339 -0.000001172 -0.000000466 39 1 -0.000000255 -0.000000684 -0.000000530 40 1 -0.000000174 -0.000000344 -0.000000408 41 1 0.000000140 0.000000462 0.000000060 42 1 0.000000320 0.000001130 0.000000413 43 1 0.000000304 0.000000977 0.000000458 44 1 0.000000097 0.000000219 0.000000353 45 1 0.000000053 -0.000000178 0.000000230 46 1 -0.000000052 0.000000358 -0.000000397 47 1 -0.000000036 0.000000450 -0.000000429 48 1 0.000000070 0.000000641 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000059 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= -1.05D-11 DEPred=-1.30D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.88213856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 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 0.000168 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.435104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977253 6.694372 2 9 0 -2.005379 10.811604 2.790462 3 9 0 2.380427 9.362863 -0.051221 4 8 0 1.084753 8.431536 4.468650 5 7 0 1.112906 11.206999 5.095358 6 7 0 2.111508 10.935108 5.962672 7 7 0 2.702806 12.624614 4.577927 8 7 0 -0.487056 7.380680 6.491406 9 7 0 3.763378 4.203121 11.978390 10 6 0 3.037973 11.809901 5.611630 11 6 0 1.483575 12.211743 4.279361 12 6 0 -0.111183 10.438718 5.109420 13 6 0 -0.054421 9.196624 4.176823 14 6 0 -1.350910 8.340590 4.375885 15 6 0 -1.363108 7.114366 3.453561 16 6 0 -1.472199 7.893356 5.806944 17 6 0 -2.182723 7.278569 8.051757 18 6 0 -0.862545 7.032628 7.771372 19 6 0 2.980402 4.686038 11.266884 20 6 0 0.125105 6.437948 8.682744 21 6 0 -0.109182 6.369119 10.064293 22 6 0 0.820815 5.793652 10.914434 23 6 0 2.016789 5.278596 10.393125 24 6 0 2.266422 5.349688 9.015730 25 6 0 1.326844 5.924531 8.174054 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293446 1.967005 28 6 0 1.293241 9.720935 0.652484 29 6 0 0.324966 10.502235 0.040647 30 6 0 -0.793889 10.863893 0.784486 31 6 0 -0.902682 10.436142 2.097900 32 1 0 3.987956 11.865134 6.126187 33 1 0 0.841909 12.607207 3.504366 34 1 0 0.914041 7.995910 5.326341 35 1 0 -2.211648 8.972414 4.139675 36 1 0 -2.732897 7.070636 8.958192 37 1 0 -1.018904 6.784560 10.485368 38 1 0 0.632233 5.747679 11.981603 39 1 0 3.191814 4.952199 8.612743 40 1 0 1.515709 5.973327 7.107554 41 1 0 1.958474 8.684679 2.413068 42 1 0 0.446199 10.817708 -0.989491 43 1 0 -1.583712 11.472966 0.358729 44 1 0 -0.939516 11.090532 4.826706 45 1 0 -0.259685 10.114540 6.140907 46 1 0 -0.479550 6.497710 3.633357 47 1 0 -2.255036 6.509368 3.635958 48 1 0 -1.366246 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246169 4.793264 0.000000 5 N 5.441761 3.897766 5.612016 2.845479 0.000000 6 N 5.920255 5.198743 6.221831 3.090987 1.350321 7 N 7.628554 5.352479 5.672033 4.495768 2.192064 8 N 2.556261 5.270059 7.413331 2.768830 4.376019 9 N 9.350309 12.703095 13.162334 9.025005 10.171305 10 C 7.203495 5.864382 6.203889 4.066303 2.082285 11 C 6.599084 4.043514 5.260647 3.805897 1.346386 12 C 4.088018 3.017381 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881852 1.402940 2.499593 14 C 2.847954 3.007957 5.879387 2.439125 3.847640 15 C 3.716404 3.810745 5.599401 2.959284 5.057250 16 C 1.738193 4.230793 7.163818 2.935758 4.262552 17 C 1.715143 6.339953 9.530209 4.984414 5.918955 18 C 2.543650 6.355799 8.782928 4.081284 5.337493 19 C 8.190297 11.585780 12.261003 7.989883 9.170508 20 C 3.983503 7.641126 9.482814 4.759612 6.048879 21 C 4.700520 8.731543 10.839017 6.081962 7.041938 22 C 6.074957 9.958219 11.636892 6.969665 7.953068 23 C 6.765799 10.227047 11.220421 6.775628 8.001832 24 C 6.297189 9.318517 9.916057 5.618725 7.141989 25 C 4.981781 7.998140 8.977044 4.480368 6.117892 26 C 5.265520 2.375785 3.626384 2.357952 3.023893 27 C 6.424480 3.625302 2.348207 2.647752 3.667842 28 C 7.594247 4.079387 1.343649 4.033502 4.688287 29 C 7.840135 3.617693 2.351920 4.946947 5.164072 30 C 6.926087 2.344010 3.609401 4.797782 4.726225 31 C 5.605755 1.355196 4.068102 3.686298 3.693449 32 H 7.985868 6.939527 6.856083 4.792244 3.124366 33 H 6.789758 3.441060 5.053217 4.292440 2.136650 34 H 4.112710 4.783495 5.739079 0.977009 3.225523 35 H 2.843150 2.290315 6.229223 3.356640 4.118174 36 H 2.449580 7.250174 10.609898 6.048346 6.842601 37 H 4.424842 8.740812 11.367622 6.583221 7.290734 38 H 6.772132 10.820231 12.685212 7.990765 8.800886 39 H 7.122528 9.759221 9.755849 5.806807 7.471037 40 H 4.925247 7.378635 7.967732 3.632125 5.621611 41 H 6.562391 4.514240 2.590502 2.247863 3.777798 42 H 8.873687 4.505366 2.595797 5.991066 6.133631 43 H 7.366598 2.555099 4.509434 5.767361 5.456935 44 H 4.157036 2.315200 6.148255 3.360971 2.073204 45 H 3.491412 3.841721 6.773305 2.726987 2.042216 46 H 4.211114 4.652774 5.474001 2.623822 5.181772 47 H 3.465807 4.391631 6.574591 3.942372 5.961595 48 H 4.611164 3.471374 4.882537 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434642 6.429265 0.000000 9 N 9.178081 11.261137 7.633483 0.000000 10 C 1.321678 1.358174 5.728685 9.946102 0.000000 11 C 2.204004 1.321411 5.667071 11.340660 2.086282 12 C 2.432036 3.602660 3.376797 10.053737 3.471245 13 C 3.301944 4.417499 2.973570 10.018738 4.295438 14 C 4.608444 5.901380 2.478528 10.053491 5.729353 15 C 5.741660 6.939645 3.172836 10.364792 6.787843 16 C 4.703133 6.428526 1.304543 8.894709 5.976548 17 C 6.014563 8.032190 2.306601 7.760989 7.330952 18 C 5.229315 7.360714 1.378566 6.863255 6.534589 19 C 8.242604 10.384614 6.487647 1.162970 9.095859 20 C 5.618633 7.859319 2.462813 5.393771 6.839183 21 C 6.527098 8.782863 3.732501 4.832395 7.702785 22 C 7.253992 9.505538 4.877742 3.510052 8.320504 23 C 7.185681 9.394207 5.090325 2.592351 8.158643 24 C 6.367266 8.532823 4.251915 3.511815 7.342856 25 C 5.532792 7.727645 2.870872 4.834555 6.643159 26 C 4.040240 4.387081 4.430797 11.355584 4.673337 27 C 4.418624 4.497353 5.187958 11.523989 4.802099 28 C 5.508346 5.082059 6.537527 12.838380 5.656942 29 C 6.200766 5.544865 7.212196 13.928791 6.332949 30 C 5.938014 5.451349 6.692970 13.799929 6.235336 31 C 4.926538 4.892799 5.367633 12.579616 5.455481 32 H 2.100653 2.150704 6.345820 9.643918 1.081798 33 H 3.232810 2.148435 6.164830 12.287095 3.146260 34 H 3.236932 5.018436 1.923267 8.170295 4.374815 35 H 5.085780 6.138606 3.322419 10.949545 6.146259 36 H 6.882990 8.920776 3.350368 7.716594 8.183096 37 H 6.890668 9.102484 4.073077 5.635881 8.091084 38 H 8.082400 10.314742 5.836246 3.491381 9.116725 39 H 6.632129 8.682443 4.892001 3.495051 7.487218 40 H 5.126890 7.214418 2.524153 5.648955 6.214553 41 H 4.205655 4.556723 4.930909 10.716223 4.600340 42 H 7.149798 6.273223 8.285405 14.930585 7.160764 43 H 6.734102 6.123901 7.453803 14.712530 7.004746 44 H 3.259345 3.960026 4.091325 10.986365 4.117526 45 H 2.515483 4.185657 2.765598 9.230716 3.745522 46 H 5.641790 6.968396 2.991343 9.638836 6.671275 47 H 6.638334 7.928665 3.469657 10.542118 7.746927 48 H 6.090858 6.953589 4.180227 11.327955 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672454 4.387707 4.272788 3.671321 4.347497 19 C 10.377967 8.975834 8.934456 8.921989 9.263416 20 C 7.387281 5.369417 5.286383 4.934339 5.478747 21 C 8.374876 6.411895 6.531468 6.147078 6.769749 22 C 9.255017 7.492893 7.598793 7.345469 7.885330 23 C 9.259101 7.685874 7.634348 7.544825 7.934186 24 C 8.374594 6.841819 6.603048 6.599905 6.872067 25 C 7.397447 5.642498 5.347180 5.237728 5.561888 26 C 3.316195 2.517891 1.524981 2.537841 2.998737 27 C 3.735551 3.585940 2.534092 3.623080 3.665549 28 C 4.403929 4.727779 3.809470 4.770807 4.657941 29 C 4.715028 5.087899 4.353907 5.125969 5.096590 30 C 4.383799 4.399081 3.851564 4.424418 4.637555 31 C 3.688598 3.113797 2.564736 3.127533 3.617181 32 H 3.130947 4.457736 5.221281 6.632455 7.638494 33 H 1.081084 2.861281 3.589942 4.875656 5.919120 34 H 4.381071 2.658091 1.923805 2.480358 3.077309 35 H 4.916038 2.739052 2.169165 1.093557 2.154789 36 H 8.130256 5.747209 5.878397 4.951789 5.672672 37 H 8.615755 6.563357 6.822464 6.313260 7.047947 38 H 10.091255 8.353766 8.560450 8.276653 8.864351 39 H 8.625385 7.299654 6.944823 7.075910 7.213836 40 H 6.849638 5.155485 4.630781 4.613399 4.789699 41 H 4.018551 3.824976 2.724824 3.863038 3.818561 42 H 5.547998 6.136043 5.437769 6.176809 6.060449 43 H 5.032435 5.080067 4.700884 5.099364 5.350144 44 H 2.725449 1.091295 2.189207 2.816854 4.227865 45 H 3.301903 1.091380 2.177689 2.730014 4.176172 46 H 6.076294 4.224452 2.785718 2.169520 1.092366 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880665 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248317 5.759070 10.299708 6.767792 27 C 4.873460 7.239191 6.556103 10.533277 7.373753 28 C 6.128308 8.532099 7.909043 11.868538 8.753720 29 C 6.579227 8.992130 8.556428 12.919284 9.552184 30 C 5.874459 8.221717 7.968680 12.739381 9.100330 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759454 7.926012 7.041811 8.887146 7.135261 33 H 5.733877 7.630304 7.224155 11.294900 8.086356 34 H 2.436317 4.187173 3.172120 7.107402 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890205 7.135928 6.276849 9.768497 6.907813 42 H 7.643534 10.058872 9.632879 13.936940 10.622501 43 H 6.519900 8.782623 8.670868 13.633833 9.877282 44 H 3.386229 5.145637 5.014336 9.892381 6.135877 45 H 2.552524 3.923283 3.538366 8.138946 4.486238 46 H 2.767248 4.799250 4.189986 8.574624 5.085812 47 H 2.690992 4.482876 4.394824 9.432146 5.580342 48 H 3.436270 5.707383 5.404079 10.242596 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038866 7.930658 6.719315 27 C 8.705466 9.614342 9.370979 8.149451 7.063852 28 C 10.088786 10.997925 10.730237 9.486768 8.425427 29 C 10.851019 11.859843 11.718467 10.529488 9.386769 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979628 10.112093 10.194820 9.152683 7.889554 32 H 7.905782 8.355895 8.091646 7.332406 6.823931 33 H 9.102249 10.066483 10.126395 9.223662 8.166964 34 H 5.112888 6.007114 5.854242 4.737406 3.545488 35 H 6.804307 8.074510 8.404142 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051272 8.676757 7.403522 6.419216 42 H 11.928308 12.926133 12.755879 11.546294 10.425415 43 H 11.064423 12.225354 12.329758 11.281034 10.016775 44 H 7.100247 8.259306 8.573410 7.796361 6.559626 45 H 5.426212 6.528715 6.830084 6.111435 4.920054 46 H 6.442875 7.429720 7.308380 6.150468 4.920318 47 H 6.778484 7.934061 8.088423 7.122527 5.810870 48 H 7.832886 8.935622 8.935807 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645147 5.637843 6.466877 7.232481 7.238942 33 H 3.156602 3.668816 4.082585 4.086011 3.621150 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104269 36 H 7.302353 8.315328 9.603055 10.032398 9.217267 37 H 8.342476 9.148846 10.519217 11.167780 10.526096 38 H 10.060717 10.637997 12.023836 12.856385 12.392937 39 H 8.154359 8.188484 9.471597 10.606722 10.588463 40 H 5.900467 6.128600 7.467395 8.477621 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988559 4.927994 4.985114 4.051186 45 H 3.462573 4.491587 5.717455 6.140464 5.434901 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008386 4.727611 5.639640 5.960341 5.406267 48 H 2.666758 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495187 0.000000 33 H 3.120139 4.161998 0.000000 34 H 4.435994 5.005956 4.958715 0.000000 35 H 2.832797 7.123843 4.789525 3.483054 0.000000 36 H 7.857476 8.727962 8.554360 5.229401 5.206397 37 H 9.148616 8.359626 9.279021 5.640852 6.817416 38 H 11.046503 9.108788 10.906907 7.030396 8.943288 39 H 9.448900 7.389552 9.498248 5.025223 8.085039 40 H 7.131757 6.464400 7.579269 2.761442 5.629921 41 H 3.369445 5.293518 4.221832 3.170552 4.522596 42 H 3.390731 8.017107 4.853210 6.933336 6.064454 43 H 2.136241 8.028752 4.131002 6.557885 4.576311 44 H 2.806415 5.154478 2.687445 3.641702 2.564518 45 H 4.106431 4.594263 3.791866 2.555336 3.019857 46 H 4.248283 7.414988 6.252107 2.655728 3.062789 47 H 4.428773 8.594208 6.840469 3.887190 2.514400 48 H 3.065552 7.890631 5.742567 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811201 10.096620 7.340879 5.439271 42 H 11.095206 12.250927 13.927996 11.582120 9.496000 43 H 9.728921 11.173584 13.144601 11.552264 9.241162 44 H 6.036966 7.111129 9.066919 8.311504 6.116877 45 H 4.828998 5.526258 7.347021 6.683755 4.608261 46 H 5.810309 6.879189 8.455284 6.376661 4.040555 47 H 5.373039 6.965499 8.863762 7.540646 5.153429 48 H 6.703480 8.112982 9.925165 8.087677 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473490 5.985214 4.530349 0.000000 45 H 4.567440 7.199673 6.085389 1.772528 0.000000 46 H 3.495125 6.394538 6.057684 4.767563 4.406541 47 H 4.897050 6.874099 5.985667 4.912792 4.822184 48 H 3.556631 5.132391 4.544115 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587554966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000008 0.000005 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2540 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2781 384. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000087 -0.000000147 -0.000000119 2 9 0.000000118 0.000000625 0.000000240 3 9 0.000000203 0.000000900 0.000000254 4 8 -0.000000130 0.000000220 0.000000003 5 7 0.000000222 0.000000193 0.000000527 6 7 0.000000133 -0.000000480 0.000000556 7 7 -0.000000091 0.000000075 0.000000579 8 7 -0.000000009 -0.000000243 -0.000000258 9 7 -0.000000354 -0.000001327 -0.000000581 10 6 -0.000000042 -0.000000153 0.000000725 11 6 0.000000243 0.000000274 0.000000647 12 6 0.000000239 0.000000162 0.000000348 13 6 0.000000201 0.000000155 0.000000218 14 6 0.000000016 0.000000154 -0.000000049 15 6 -0.000000058 0.000000473 -0.000000323 16 6 -0.000000105 0.000000143 -0.000000230 17 6 -0.000000134 -0.000000318 -0.000000423 18 6 -0.000000175 -0.000000374 -0.000000112 19 6 -0.000000529 -0.000001034 -0.000000756 20 6 -0.000000242 -0.000000515 -0.000000412 21 6 -0.000000243 -0.000000792 -0.000000433 22 6 -0.000000247 -0.000001026 -0.000000481 23 6 -0.000000266 -0.000000974 -0.000000424 24 6 -0.000000272 -0.000000703 -0.000000433 25 6 -0.000000194 -0.000000543 -0.000000424 26 6 0.000000307 0.000000465 0.000000152 27 6 0.000000164 0.000000545 0.000000179 28 6 0.000000240 0.000000825 0.000000159 29 6 0.000000296 0.000000943 0.000000373 30 6 0.000000217 0.000000882 0.000000434 31 6 0.000000191 0.000000687 0.000000139 32 1 0.000000167 -0.000000294 0.000000748 33 1 0.000000311 0.000000297 0.000000854 34 1 -0.000000016 0.000000030 -0.000000183 35 1 0.000000136 0.000000321 0.000000023 36 1 -0.000000192 -0.000000497 -0.000000356 37 1 -0.000000257 -0.000000829 -0.000000360 38 1 -0.000000363 -0.000001155 -0.000000494 39 1 -0.000000269 -0.000000666 -0.000000525 40 1 -0.000000156 -0.000000334 -0.000000408 41 1 0.000000097 0.000000476 0.000000121 42 1 0.000000337 0.000001139 0.000000408 43 1 0.000000311 0.000000985 0.000000443 44 1 0.000000173 0.000000106 0.000000473 45 1 0.000000029 -0.000000006 0.000000295 46 1 0.000000019 0.000000353 -0.000000376 47 1 0.000000003 0.000000407 -0.000000472 48 1 0.000000059 0.000000577 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001327 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000066 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= -9.09D-12 DEPred=-1.44D-11 R= 6.34D-01 Trust test= 6.34D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.77845958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 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0.01361 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91559 0.00000 0.00000 0.00002 0.00002 0.91561 D31 3.03149 -0.00000 0.00000 0.00002 0.00002 3.03151 D32 -1.13780 0.00000 0.00000 0.00002 0.00002 -1.13778 D33 3.04615 0.00000 0.00000 0.00002 0.00002 3.04617 D34 -1.12113 -0.00000 0.00000 0.00002 0.00002 -1.12111 D35 0.99277 0.00000 0.00000 0.00002 0.00002 0.99279 D36 -1.14975 0.00000 0.00000 0.00002 0.00002 -1.14973 D37 0.96616 -0.00000 0.00000 0.00002 0.00002 0.96617 D38 3.08005 0.00000 0.00000 0.00002 0.00002 3.08007 D39 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05278 D40 1.07699 0.00000 0.00000 0.00001 0.00001 1.07699 D41 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00000 0.00000 -1.03440 D44 1.02945 0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 -0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 0.00000 0.00000 -0.00000 -0.00000 -0.01374 D49 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D50 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96193 -0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 -0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 -0.00000 -0.00000 -1.10264 D62 0.98848 0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 0.00000 0.00000 0.00001 0.00001 2.36089 D64 -0.80861 0.00000 0.00000 0.00000 0.00000 -0.80861 D65 -1.77172 0.00000 0.00000 0.00001 0.00001 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-0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.555888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977245 6.694370 2 9 0 -2.005370 10.811612 2.790469 3 9 0 2.380432 9.362865 -0.051217 4 8 0 1.084753 8.431521 4.468645 5 7 0 1.112912 11.206997 5.095349 6 7 0 2.111548 10.935089 5.962619 7 7 0 2.702777 12.624645 4.577906 8 7 0 -0.487058 7.380675 6.491408 9 7 0 3.763372 4.203129 11.978402 10 6 0 3.037991 11.809903 5.611571 11 6 0 1.483540 12.211771 4.279371 12 6 0 -0.111169 10.438705 5.109430 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363111 7.114366 3.453559 16 6 0 -1.472200 7.893352 5.806945 17 6 0 -2.182728 7.278561 8.051755 18 6 0 -0.862549 7.032622 7.771373 19 6 0 2.980396 4.686043 11.266895 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109192 6.369111 10.064295 22 6 0 0.820805 5.793646 10.914439 23 6 0 2.016783 5.278597 10.393133 24 6 0 2.266421 5.349694 9.015740 25 6 0 1.326844 5.924533 8.174061 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182090 9.293444 1.967008 28 6 0 1.293247 9.720937 0.652489 29 6 0 0.324975 10.502243 0.040654 30 6 0 -0.793879 10.863902 0.784494 31 6 0 -0.902674 10.436146 2.097906 32 1 0 3.987991 11.865129 6.126095 33 1 0 0.841842 12.607253 3.504413 34 1 0 0.914043 7.995894 5.326336 35 1 0 -2.211644 8.972416 4.139678 36 1 0 -2.732904 7.070627 8.958190 37 1 0 -1.018917 6.784546 10.485368 38 1 0 0.632218 5.747671 11.981607 39 1 0 3.191816 4.952210 8.612755 40 1 0 1.515712 5.973332 7.107562 41 1 0 1.958475 8.684673 2.413070 42 1 0 0.446210 10.817720 -0.989483 43 1 0 -1.583700 11.472980 0.358739 44 1 0 -0.939512 11.090515 4.826732 45 1 0 -0.259654 10.114522 6.140918 46 1 0 -0.479554 6.497708 3.633352 47 1 0 -2.255040 6.509368 3.635957 48 1 0 -1.366251 7.421432 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793260 0.000000 5 N 5.441773 3.897753 5.612003 2.845491 0.000000 6 N 5.920293 5.198730 6.221769 3.090973 1.350321 7 N 7.628565 5.352445 5.672028 4.495801 2.192064 8 N 2.556261 5.270061 7.413334 2.768833 4.376029 9 N 9.350309 12.703092 13.162338 9.025006 10.171309 10 C 7.203526 5.864357 6.203833 4.066310 2.082285 11 C 6.599082 4.043484 5.260673 3.805936 1.346386 12 C 4.088023 3.017388 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499594 14 C 2.847954 3.007961 5.879388 2.439124 3.847642 15 C 3.716402 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230796 7.163820 2.935760 4.262560 17 C 1.715142 6.339956 9.530211 4.984419 5.918969 18 C 2.543650 6.355801 8.782931 4.081288 5.337505 19 C 8.190296 11.585778 12.261007 7.989885 9.170514 20 C 3.983503 7.641126 9.482817 4.759615 6.048890 21 C 4.700518 8.731543 10.839021 6.081968 7.041953 22 C 6.074956 9.958219 11.636897 6.969670 7.953081 23 C 6.765799 10.227045 11.220425 6.775630 8.001839 24 C 6.297189 9.318516 9.916060 5.618724 7.141992 25 C 4.981782 7.998140 8.977047 4.480368 6.117896 26 C 5.265523 2.375786 3.626384 2.357951 3.023883 27 C 6.424483 3.625303 2.348207 2.647750 3.667832 28 C 7.594249 4.079387 1.343648 4.033499 4.688273 29 C 7.840137 3.617692 2.351920 4.946945 5.164055 30 C 6.926090 2.344009 3.609401 4.797781 4.726207 31 C 5.605758 1.355196 4.068102 3.686298 3.693435 32 H 7.985910 6.939501 6.856002 4.792243 3.124365 33 H 6.789737 3.441026 5.053298 4.292492 2.136650 34 H 4.112715 4.783498 5.739076 0.977009 3.225537 35 H 2.843150 2.290318 6.229223 3.356639 4.118171 36 H 2.449579 7.250176 10.609900 6.048351 6.842616 37 H 4.424841 8.740813 11.367626 6.583229 7.290752 38 H 6.772131 10.820230 12.685217 7.990771 8.800901 39 H 7.122529 9.759219 9.755852 5.806804 7.471035 40 H 4.925249 7.378635 7.967734 3.632120 5.621610 41 H 6.562393 4.514240 2.590502 2.247858 3.777793 42 H 8.873690 4.505365 2.595797 5.991064 6.133613 43 H 7.366601 2.555098 4.509434 5.767361 5.456917 44 H 4.157020 2.315212 6.148268 3.360971 2.073202 45 H 3.491430 3.841740 6.773299 2.726980 2.042217 46 H 4.211113 4.652776 5.474002 2.623815 5.181775 47 H 3.465803 4.391638 6.574595 3.942368 5.961597 48 H 4.611161 3.471378 4.882543 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434662 6.429289 0.000000 9 N 9.178096 11.261179 7.633483 0.000000 10 C 1.321678 1.358174 5.728712 9.946142 0.000000 11 C 2.204004 1.321411 5.667085 11.340681 2.086281 12 C 2.432036 3.602658 3.376789 10.053719 3.471244 13 C 3.301931 4.417507 2.973569 10.018733 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741651 6.939653 3.172840 10.364800 6.787841 16 C 4.703153 6.428539 1.304543 8.894709 5.976568 17 C 6.014606 8.032211 2.306601 7.760988 7.330993 18 C 5.229349 7.360741 1.378566 6.863255 6.534629 19 C 8.242622 10.384655 6.487646 1.162970 9.095900 20 C 5.618664 7.859352 2.462813 5.393770 6.839226 21 C 6.527142 8.782900 3.732501 4.832395 7.702839 22 C 7.254031 9.505578 4.877742 3.510052 8.320557 23 C 7.185703 9.394247 5.090325 2.592351 8.158686 24 C 6.367273 8.532860 4.251915 3.511815 7.342887 25 C 5.532802 7.727679 2.870872 4.834555 6.643189 26 C 4.040206 4.387072 4.430798 11.355583 4.673308 27 C 4.418574 4.497352 5.187961 11.523990 4.802059 28 C 5.508291 5.082046 6.537529 12.838382 5.656890 29 C 6.200715 5.544834 7.212199 13.928792 6.332893 30 C 5.937975 5.451311 6.692972 13.799928 6.235287 31 C 4.926508 4.892770 5.367634 12.579614 5.455445 32 H 2.100652 2.150704 6.345853 9.643972 1.081798 33 H 3.232811 2.148434 6.164839 12.287113 3.146260 34 H 3.236933 5.018471 1.923271 8.170295 4.374834 35 H 5.085783 6.138596 3.322419 10.949543 6.146256 36 H 6.883039 8.920798 3.350368 7.716594 8.183142 37 H 6.890723 9.102520 4.073078 5.635881 8.091144 38 H 8.082446 10.314784 5.836246 3.491381 9.116784 39 H 6.632122 8.682479 4.892001 3.495050 7.487238 40 H 5.126884 7.214447 2.524153 5.648954 6.214570 41 H 4.205604 4.556740 4.930911 10.716225 4.600307 42 H 7.149744 6.273188 8.285408 14.930586 7.160702 43 H 6.734067 6.123854 7.453805 14.712528 7.004697 44 H 3.259350 3.960018 4.091304 10.986336 4.117526 45 H 2.515495 4.185656 2.765588 9.230684 3.745528 46 H 5.641776 6.968412 2.991349 9.638847 6.671273 47 H 6.638332 7.928671 3.469659 10.542126 7.746928 48 H 6.090841 6.953592 4.180230 11.327964 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673557 18 C 6.672465 4.387701 4.272788 3.671321 4.347500 19 C 10.377989 8.975816 8.934452 8.921989 9.263423 20 C 7.387297 5.369405 5.286381 4.934339 5.478752 21 C 8.374892 6.411886 6.531468 6.147078 6.769752 22 C 9.255034 7.492882 7.598792 7.345469 7.885335 23 C 9.259121 7.685858 7.634345 7.544826 7.934193 24 C 8.374616 6.841800 6.603044 6.599906 6.872075 25 C 7.397467 5.642481 5.347176 5.237729 5.561896 26 C 3.316203 2.517893 1.524982 2.537842 2.998740 27 C 3.735576 3.585939 2.534092 3.623081 3.665551 28 C 4.403946 4.727780 3.809470 4.770809 4.657945 29 C 4.715027 5.087902 4.353908 5.125971 5.096594 30 C 4.383783 4.399085 3.851566 4.424420 4.637559 31 C 3.688583 3.113802 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221271 6.632457 7.638488 33 H 1.081084 2.861278 3.589967 4.875660 5.919140 34 H 4.381105 2.658088 1.923804 2.480358 3.077307 35 H 4.916027 2.739054 2.169165 1.093557 2.154789 36 H 8.130258 5.747208 5.878398 4.951789 5.672671 37 H 8.615768 6.563352 6.822466 6.313260 7.047948 38 H 10.091272 8.353756 8.560449 8.276653 8.864355 39 H 8.625408 7.299633 6.944817 7.075911 7.213847 40 H 6.849658 5.155466 4.630775 4.613400 4.789709 41 H 4.018590 3.824973 2.724822 3.863038 3.818563 42 H 5.547995 6.136046 5.437770 6.176812 6.060454 43 H 5.032408 5.080072 4.700886 5.099368 5.350149 44 H 2.725436 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730022 4.176177 46 H 6.076314 4.224449 2.785716 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719370 1.402333 26 C 3.865362 6.248318 5.759071 10.299707 6.767792 27 C 4.873462 7.239193 6.556106 10.533278 7.373755 28 C 6.128310 8.532101 7.909046 11.868541 8.753723 29 C 6.579230 8.992133 8.556430 12.919285 9.552186 30 C 5.874462 8.221719 7.968682 12.739380 9.100331 31 C 4.532895 6.859825 6.616178 11.498360 7.771877 32 H 6.759480 7.926068 7.041861 8.887202 7.135317 33 H 5.733874 7.630289 7.224155 11.294915 8.086362 34 H 2.436320 4.187179 3.172125 7.107402 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768500 6.907815 42 H 7.643537 10.058874 9.632881 13.936942 10.622503 43 H 6.519902 8.782624 8.670870 13.633831 9.877282 44 H 3.386211 5.145615 5.014312 9.892352 6.135851 45 H 2.552529 3.923288 3.538358 8.138916 4.486219 46 H 2.767250 4.799252 4.189992 8.574635 5.085820 47 H 2.690992 4.482874 4.394825 9.432153 5.580345 48 H 3.436271 5.707382 5.404082 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930657 6.719314 27 C 8.705469 9.614345 9.370982 8.149452 7.063853 28 C 10.088789 10.997929 10.730240 9.486770 8.425429 29 C 10.851021 11.859845 11.718469 10.529489 9.386771 30 C 10.333762 11.442485 11.463917 10.369442 9.137862 31 C 8.979629 10.112093 10.194819 9.152682 7.889553 32 H 7.905855 8.355969 8.091704 7.332445 6.823969 33 H 9.102249 10.066487 10.126409 9.223683 8.166981 34 H 5.112894 6.007119 5.854244 4.737405 3.545487 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051277 8.676760 7.403524 6.419217 42 H 11.928310 12.926135 12.755882 11.546296 10.425417 43 H 11.064423 12.225354 12.329758 11.281034 10.016775 44 H 7.100221 8.259280 8.573382 7.796333 6.559599 45 H 5.426198 6.528695 6.830056 6.111403 4.920025 46 H 6.442882 7.429728 7.308390 6.150480 4.920329 47 H 6.778485 7.934064 8.088430 7.122536 5.810878 48 H 7.832890 8.935627 8.935815 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645109 5.637788 6.466805 7.232408 7.238883 33 H 3.156639 3.668884 4.082653 4.086054 3.621162 34 H 3.196446 3.611173 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104271 36 H 7.302355 8.315330 9.603057 10.032400 9.217269 37 H 8.342478 9.148850 10.519221 11.167782 10.526097 38 H 10.060718 10.638001 12.023840 12.856388 12.392937 39 H 8.154357 8.188485 9.471598 10.606723 10.588462 40 H 5.900465 6.128600 7.467396 8.477622 8.320641 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739531 3.988569 4.928008 4.985131 4.051204 45 H 3.462575 4.491583 5.717452 6.140467 5.434909 46 H 3.324001 3.654300 4.734721 5.439766 5.222877 47 H 4.008389 4.727614 5.639645 5.960347 5.406274 48 H 2.666762 3.192210 3.928300 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495144 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005972 4.958755 0.000000 35 H 2.832798 7.123842 4.789508 3.483055 0.000000 36 H 7.857477 8.728026 8.554339 5.229407 5.206396 37 H 9.148618 8.359708 9.279012 5.640860 6.817415 38 H 11.046503 9.108871 10.906907 7.030402 8.943286 39 H 9.448898 7.389576 9.498275 5.025218 8.085039 40 H 7.131756 6.464419 7.579293 2.761436 5.629921 41 H 3.369445 5.293467 4.221911 3.170548 4.522595 42 H 3.390731 8.017027 4.853251 6.933335 6.064456 43 H 2.136240 8.028694 4.130992 6.557886 4.576313 44 H 2.806430 5.154480 2.687424 3.641695 2.564509 45 H 4.106441 4.594272 3.791854 2.555326 3.019873 46 H 4.248284 7.414981 6.252140 2.655724 3.062789 47 H 4.428779 8.594208 6.840481 3.887188 2.514403 48 H 3.065557 7.890613 5.742593 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811206 10.096625 7.340880 5.439270 42 H 11.095209 12.250930 13.927999 11.582121 9.496002 43 H 9.728923 11.173585 13.144600 11.552263 9.241163 44 H 6.036944 7.111106 9.066893 8.311476 6.116851 45 H 4.829005 5.526252 7.347004 6.683719 4.608229 46 H 5.810311 6.879193 8.455291 6.376675 4.040568 47 H 5.373037 6.965497 8.863764 7.540657 5.153440 48 H 6.703479 8.112983 9.925169 8.087689 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985232 4.530367 0.000000 45 H 4.567430 7.199676 6.085401 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767556 4.406539 47 H 4.897052 6.874106 5.985674 4.912786 4.822191 48 H 3.556634 5.132397 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583911096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000009 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000048 -0.000000008 -0.000000313 2 9 0.000000288 0.000000498 0.000000411 3 9 0.000000271 0.000000874 0.000000185 4 8 0.000000199 0.000000062 0.000000037 5 7 0.000000019 -0.000000141 0.000000482 6 7 0.000000026 0.000000179 0.000000423 7 7 0.000000505 0.000000041 0.000001053 8 7 -0.000000163 -0.000000046 -0.000000202 9 7 -0.000000477 -0.000001260 -0.000000698 10 6 0.000000320 -0.000000131 0.000000628 11 6 0.000000142 0.000000044 0.000000737 12 6 -0.000000057 -0.000000011 0.000000281 13 6 -0.000000042 0.000000322 -0.000000010 14 6 0.000000051 0.000000374 -0.000000140 15 6 0.000000088 0.000000376 -0.000000301 16 6 0.000000032 -0.000000119 -0.000000121 17 6 -0.000000157 -0.000000390 -0.000000201 18 6 -0.000000114 -0.000000348 -0.000000503 19 6 -0.000000208 -0.000001234 -0.000000409 20 6 -0.000000163 -0.000000605 -0.000000337 21 6 -0.000000267 -0.000000797 -0.000000361 22 6 -0.000000368 -0.000000942 -0.000000452 23 6 -0.000000363 -0.000000907 -0.000000599 24 6 -0.000000251 -0.000000712 -0.000000546 25 6 -0.000000214 -0.000000501 -0.000000420 26 6 -0.000000037 0.000000533 0.000000215 27 6 0.000000157 0.000000621 0.000000150 28 6 0.000000208 0.000000792 0.000000343 29 6 0.000000262 0.000000975 0.000000315 30 6 0.000000314 0.000000863 0.000000312 31 6 0.000000195 0.000000601 0.000000469 32 1 0.000000061 -0.000000243 0.000000696 33 1 0.000000167 0.000000354 0.000000623 34 1 -0.000000023 -0.000000026 0.000000041 35 1 -0.000000006 0.000000365 -0.000000055 36 1 -0.000000181 -0.000000485 -0.000000377 37 1 -0.000000252 -0.000000833 -0.000000353 38 1 -0.000000338 -0.000001173 -0.000000465 39 1 -0.000000256 -0.000000685 -0.000000530 40 1 -0.000000175 -0.000000347 -0.000000407 41 1 0.000000133 0.000000470 0.000000049 42 1 0.000000320 0.000001131 0.000000408 43 1 0.000000301 0.000000976 0.000000460 44 1 0.000000076 0.000000227 0.000000332 45 1 0.000000052 -0.000000190 0.000000221 46 1 -0.000000057 0.000000360 -0.000000399 47 1 -0.000000040 0.000000453 -0.000000426 48 1 0.000000071 0.000000644 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000072 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= 4.82D-11 DEPred=-1.56D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.77338820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 -0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56873 -0.00000 0.00000 -0.00003 -0.00003 -1.56876 D15 2.56799 -0.00000 0.00000 -0.00003 -0.00003 2.56796 D16 0.52851 -0.00000 0.00000 -0.00004 -0.00004 0.52848 D17 1.53703 -0.00000 0.00000 -0.00003 -0.00003 1.53700 D18 -0.60944 -0.00000 0.00000 -0.00004 -0.00004 -0.60947 D19 -2.64892 -0.00000 0.00000 -0.00004 -0.00004 -2.64895 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.725524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977254 6.694373 2 9 0 -2.005379 10.811603 2.790463 3 9 0 2.380427 9.362864 -0.051222 4 8 0 1.084754 8.431537 4.468650 5 7 0 1.112906 11.207000 5.095358 6 7 0 2.111506 10.935109 5.962674 7 7 0 2.702806 12.624613 4.577928 8 7 0 -0.487055 7.380681 6.491406 9 7 0 3.763377 4.203119 11.978390 10 6 0 3.037973 11.809901 5.611632 11 6 0 1.483576 12.211742 4.279361 12 6 0 -0.111183 10.438718 5.109419 13 6 0 -0.054421 9.196624 4.176823 14 6 0 -1.350909 8.340590 4.375884 15 6 0 -1.363107 7.114366 3.453561 16 6 0 -1.472199 7.893357 5.806944 17 6 0 -2.182722 7.278570 8.051757 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980401 4.686036 11.266884 20 6 0 0.125106 6.437948 8.682744 21 6 0 -0.109182 6.369120 10.064293 22 6 0 0.820816 5.793652 10.914434 23 6 0 2.016789 5.278595 10.393125 24 6 0 2.266421 5.349687 9.015730 25 6 0 1.326844 5.924530 8.174054 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293447 1.967004 28 6 0 1.293240 9.720935 0.652483 29 6 0 0.324965 10.502235 0.040646 30 6 0 -0.793890 10.863892 0.784486 31 6 0 -0.902682 10.436141 2.097900 32 1 0 3.987954 11.865135 6.126190 33 1 0 0.841912 12.607206 3.504365 34 1 0 0.914042 7.995911 5.326341 35 1 0 -2.211647 8.972414 4.139675 36 1 0 -2.732897 7.070637 8.958193 37 1 0 -1.018903 6.784561 10.485368 38 1 0 0.632234 5.747680 11.981603 39 1 0 3.191813 4.952196 8.612743 40 1 0 1.515708 5.973326 7.107554 41 1 0 1.958474 8.684680 2.413067 42 1 0 0.446197 10.817707 -0.989492 43 1 0 -1.583714 11.472965 0.358729 44 1 0 -0.939516 11.090532 4.826704 45 1 0 -0.259686 10.114541 6.140906 46 1 0 -0.479549 6.497710 3.633357 47 1 0 -2.255035 6.509368 3.635958 48 1 0 -1.366245 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793265 0.000000 5 N 5.441760 3.897766 5.612017 2.845478 0.000000 6 N 5.920253 5.198743 6.221835 3.090987 1.350321 7 N 7.628553 5.352480 5.672035 4.495767 2.192064 8 N 2.556261 5.270059 7.413332 2.768830 4.376019 9 N 9.350309 12.703095 13.162336 9.025006 10.171306 10 C 7.203493 5.864383 6.203892 4.066302 2.082285 11 C 6.599083 4.043515 5.260647 3.805895 1.346386 12 C 4.088017 3.017380 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881853 1.402940 2.499593 14 C 2.847954 3.007956 5.879386 2.439125 3.847640 15 C 3.716404 3.810745 5.599401 2.959285 5.057250 16 C 1.738193 4.230792 7.163818 2.935758 4.262552 17 C 1.715143 6.339952 9.530209 4.984414 5.918954 18 C 2.543650 6.355798 8.782928 4.081284 5.337492 19 C 8.190297 11.585780 12.261004 7.989884 9.170509 20 C 3.983503 7.641126 9.482814 4.759612 6.048879 21 C 4.700520 8.731542 10.839017 6.081962 7.041938 22 C 6.074957 9.958219 11.636893 6.969665 7.953068 23 C 6.765799 10.227047 11.220422 6.775628 8.001832 24 C 6.297189 9.318517 9.916058 5.618725 7.141991 25 C 4.981781 7.998140 8.977045 4.480369 6.117893 26 C 5.265520 2.375785 3.626384 2.357952 3.023894 27 C 6.424480 3.625302 2.348207 2.647753 3.667842 28 C 7.594246 4.079387 1.343649 4.033503 4.688288 29 C 7.840134 3.617693 2.351920 4.946947 5.164073 30 C 6.926086 2.344010 3.609401 4.797782 4.726225 31 C 5.605754 1.355195 4.068102 3.686298 3.693450 32 H 7.985866 6.939528 6.856087 4.792244 3.124366 33 H 6.789758 3.441062 5.053215 4.292438 2.136650 34 H 4.112709 4.783494 5.739080 0.977009 3.225522 35 H 2.843150 2.290314 6.229223 3.356640 4.118174 36 H 2.449580 7.250172 10.609898 6.048346 6.842600 37 H 4.424842 8.740811 11.367622 6.583221 7.290733 38 H 6.772132 10.820230 12.685213 7.990765 8.800886 39 H 7.122528 9.759221 9.755851 5.806808 7.471038 40 H 4.925247 7.378635 7.967734 3.632126 5.621612 41 H 6.562392 4.514240 2.590502 2.247863 3.777799 42 H 8.873686 4.505366 2.595797 5.991066 6.133632 43 H 7.366597 2.555099 4.509434 5.767361 5.456936 44 H 4.157036 2.315198 6.148254 3.360971 2.073204 45 H 3.491410 3.841719 6.773306 2.726987 2.042216 46 H 4.211114 4.652773 5.474002 2.623823 5.181772 47 H 3.465808 4.391631 6.574591 3.942372 5.961595 48 H 4.611164 3.471373 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434641 6.429265 0.000000 9 N 9.178082 11.261137 7.633483 0.000000 10 C 1.321678 1.358174 5.728684 9.946102 0.000000 11 C 2.204004 1.321411 5.667070 11.340660 2.086282 12 C 2.432036 3.602660 3.376798 10.053739 3.471245 13 C 3.301944 4.417499 2.973570 10.018738 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939645 3.172836 10.364791 6.787843 16 C 4.703132 6.428525 1.304543 8.894709 5.976547 17 C 6.014561 8.032189 2.306601 7.760988 7.330950 18 C 5.229313 7.360713 1.378566 6.863255 6.534588 19 C 8.242605 10.384613 6.487647 1.162970 9.095859 20 C 5.618632 7.859318 2.462813 5.393771 6.839182 21 C 6.527096 8.782862 3.732501 4.832395 7.702783 22 C 7.253991 9.505537 4.877742 3.510052 8.320502 23 C 7.185681 9.394206 5.090325 2.592351 8.158643 24 C 6.367267 8.532823 4.251915 3.511815 7.342857 25 C 5.532793 7.727645 2.870872 4.834555 6.643159 26 C 4.040241 4.387082 4.430797 11.355585 4.673339 27 C 4.418626 4.497353 5.187959 11.523990 4.802101 28 C 5.508349 5.082061 6.537527 12.838381 5.656945 29 C 6.200768 5.544867 7.212196 13.928792 6.332952 30 C 5.938016 5.451351 6.692970 13.799929 6.235338 31 C 4.926539 4.892801 5.367633 12.579617 5.455483 32 H 2.100653 2.150704 6.345819 9.643918 1.081798 33 H 3.232810 2.148435 6.164830 12.287096 3.146260 34 H 3.236932 5.018435 1.923267 8.170296 4.374814 35 H 5.085780 6.138606 3.322420 10.949545 6.146259 36 H 6.882987 8.920775 3.350368 7.716594 8.183094 37 H 6.890666 9.102482 4.073077 5.635881 8.091081 38 H 8.082399 10.314741 5.836246 3.491381 9.116723 39 H 6.632132 8.682444 4.892001 3.495051 7.487219 40 H 5.126892 7.214418 2.524153 5.648955 6.214554 41 H 4.205658 4.556723 4.930910 10.716224 4.600341 42 H 7.149801 6.273226 8.285405 14.930586 7.160767 43 H 6.734103 6.123904 7.453803 14.712531 7.004749 44 H 3.259344 3.960027 4.091327 10.986368 4.117526 45 H 2.515483 4.185657 2.765599 9.230718 3.745522 46 H 5.641790 6.968396 2.991343 9.638835 6.671275 47 H 6.638334 7.928665 3.469657 10.542117 7.746926 48 H 6.090859 6.953589 4.180226 11.327955 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672453 4.387708 4.272788 3.671321 4.347497 19 C 10.377968 8.975835 8.934457 8.921989 9.263415 20 C 7.387281 5.369418 5.286383 4.934339 5.478747 21 C 8.374876 6.411896 6.531468 6.147078 6.769748 22 C 9.255016 7.492894 7.598794 7.345469 7.885330 23 C 9.259101 7.685875 7.634348 7.544825 7.934185 24 C 8.374595 6.841821 6.603049 6.599905 6.872066 25 C 7.397448 5.642500 5.347181 5.237728 5.561888 26 C 3.316195 2.517891 1.524981 2.537841 2.998737 27 C 3.735551 3.585940 2.534092 3.623079 3.665549 28 C 4.403929 4.727779 3.809470 4.770806 4.657941 29 C 4.715029 5.087899 4.353907 5.125968 5.096590 30 C 4.383800 4.399080 3.851564 4.424417 4.637555 31 C 3.688599 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221281 6.632454 7.638495 33 H 1.081084 2.861281 3.589941 4.875656 5.919119 34 H 4.381070 2.658091 1.923805 2.480358 3.077309 35 H 4.916038 2.739051 2.169165 1.093557 2.154789 36 H 8.130256 5.747209 5.878397 4.951789 5.672672 37 H 8.615754 6.563357 6.822464 6.313260 7.047947 38 H 10.091254 8.353767 8.560450 8.276653 8.864351 39 H 8.625386 7.299656 6.944824 7.075910 7.213835 40 H 6.849639 5.155487 4.630782 4.613399 4.789698 41 H 4.018551 3.824976 2.724824 3.863038 3.818561 42 H 5.547999 6.136043 5.437769 6.176809 6.060449 43 H 5.032436 5.080066 4.700884 5.099364 5.350144 44 H 2.725449 1.091295 2.189207 2.816854 4.227865 45 H 3.301903 1.091380 2.177689 2.730013 4.176171 46 H 6.076293 4.224452 2.785718 2.169520 1.092366 47 H 6.848960 4.712428 3.515193 2.172166 1.093082 48 H 5.880665 4.241900 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299708 6.767792 27 C 4.873461 7.239191 6.556103 10.533278 7.373753 28 C 6.128308 8.532099 7.909043 11.868539 8.753721 29 C 6.579227 8.992130 8.556428 12.919285 9.552184 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771877 32 H 6.759453 7.926010 7.041809 8.887145 7.135259 33 H 5.733877 7.630304 7.224156 11.294900 8.086357 34 H 2.436317 4.187173 3.172120 7.107402 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768498 6.907814 42 H 7.643534 10.058871 9.632879 13.936941 10.622501 43 H 6.519899 8.782622 8.670868 13.633833 9.877281 44 H 3.386230 5.145637 5.014337 9.892383 6.135879 45 H 2.552523 3.923283 3.538366 8.138949 4.486239 46 H 2.767248 4.799250 4.189986 8.574623 5.085812 47 H 2.690992 4.482876 4.394824 9.432145 5.580341 48 H 3.436270 5.707383 5.404079 10.242595 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038866 7.930659 6.719316 27 C 8.705466 9.614343 9.370980 8.149452 7.063853 28 C 10.088786 10.997926 10.730238 9.486769 8.425428 29 C 10.851019 11.859843 11.718468 10.529489 9.386770 30 C 10.333761 11.442485 11.463917 10.369443 9.137862 31 C 8.979628 10.112093 10.194820 9.152683 7.889554 32 H 7.905779 8.355893 8.091645 7.332406 6.823931 33 H 9.102249 10.066483 10.126395 9.223663 8.166964 34 H 5.112887 6.007114 5.854242 4.737407 3.545489 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676758 7.403524 6.419217 42 H 11.928308 12.926133 12.755880 11.546295 10.425415 43 H 11.064423 12.225354 12.329758 11.281035 10.016775 44 H 7.100248 8.259308 8.573412 7.796364 6.559628 45 H 5.426213 6.528716 6.830086 6.111437 4.920057 46 H 6.442875 7.429719 7.308379 6.150467 4.920317 47 H 6.778483 7.934060 8.088422 7.122525 5.810869 48 H 7.832886 8.935621 8.935807 7.822510 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645149 5.637846 6.466881 7.232485 7.238945 33 H 3.156601 3.668814 4.082583 4.086010 3.621150 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764374 4.042399 5.000502 5.057350 4.104268 36 H 7.302353 8.315328 9.603055 10.032398 9.217267 37 H 8.342475 9.148846 10.519217 11.167779 10.526096 38 H 10.060717 10.637997 12.023836 12.856386 12.392937 39 H 8.154360 8.188486 9.471598 10.606723 10.588464 40 H 5.900468 6.128602 7.467396 8.477622 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988558 4.927993 4.985113 4.051185 45 H 3.462573 4.491588 5.717455 6.140463 5.434900 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008385 4.727611 5.639640 5.960340 5.406267 48 H 2.666758 3.192205 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495188 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005955 4.958714 0.000000 35 H 2.832796 7.123843 4.789525 3.483054 0.000000 36 H 7.857475 8.727959 8.554360 5.229401 5.206397 37 H 9.148616 8.359622 9.279021 5.640851 6.817416 38 H 11.046503 9.108785 10.906907 7.030396 8.943288 39 H 9.448900 7.389553 9.498249 5.025224 8.085040 40 H 7.131758 6.464401 7.579270 2.761444 5.629921 41 H 3.369445 5.293521 4.221830 3.170553 4.522596 42 H 3.390731 8.017112 4.853209 6.933337 6.064454 43 H 2.136241 8.028754 4.131003 6.557885 4.576310 44 H 2.806413 5.154478 2.687446 3.641702 2.564518 45 H 4.106430 4.594262 3.791866 2.555337 3.019856 46 H 4.248283 7.414988 6.252106 2.655729 3.062789 47 H 4.428773 8.594208 6.840469 3.887190 2.514400 48 H 3.065552 7.890632 5.742567 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811201 10.096621 7.340881 5.439273 42 H 11.095206 12.250927 13.927996 11.582121 9.496001 43 H 9.728920 11.173584 13.144600 11.552265 9.241163 44 H 6.036967 7.111130 9.066921 8.311507 6.116879 45 H 4.828998 5.526258 7.347022 6.683758 4.608264 46 H 5.810309 6.879189 8.455283 6.376660 4.040553 47 H 5.373039 6.965499 8.863762 7.540644 5.153428 48 H 6.703480 8.112982 9.925165 8.087676 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473490 5.985212 4.530347 0.000000 45 H 4.567441 7.199673 6.085387 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767563 4.406541 47 H 4.897051 6.874099 5.985666 4.912792 4.822183 48 H 3.556630 5.132390 4.544114 4.416969 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587502934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000010 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2254 201. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000085 -0.000000163 -0.000000113 2 9 0.000000076 0.000000651 0.000000215 3 9 0.000000192 0.000000906 0.000000265 4 8 -0.000000150 0.000000239 -0.000000028 5 7 0.000000229 0.000000214 0.000000533 6 7 0.000000139 -0.000000527 0.000000557 7 7 -0.000000110 0.000000072 0.000000555 8 7 -0.000000000 -0.000000257 -0.000000266 9 7 -0.000000346 -0.000001328 -0.000000575 10 6 -0.000000074 -0.000000138 0.000000728 11 6 0.000000258 0.000000282 0.000000642 12 6 0.000000253 0.000000187 0.000000374 13 6 0.000000196 0.000000160 0.000000223 14 6 0.000000005 0.000000140 -0.000000042 15 6 -0.000000064 0.000000478 -0.000000318 16 6 -0.000000119 0.000000152 -0.000000239 17 6 -0.000000134 -0.000000313 -0.000000425 18 6 -0.000000181 -0.000000367 -0.000000099 19 6 -0.000000544 -0.000001030 -0.000000769 20 6 -0.000000245 -0.000000513 -0.000000420 21 6 -0.000000245 -0.000000793 -0.000000429 22 6 -0.000000249 -0.000001027 -0.000000475 23 6 -0.000000256 -0.000000978 -0.000000417 24 6 -0.000000269 -0.000000705 -0.000000432 25 6 -0.000000195 -0.000000541 -0.000000429 26 6 0.000000351 0.000000447 0.000000167 27 6 0.000000153 0.000000541 0.000000189 28 6 0.000000240 0.000000829 0.000000137 29 6 0.000000294 0.000000937 0.000000392 30 6 0.000000216 0.000000882 0.000000436 31 6 0.000000219 0.000000693 0.000000097 32 1 0.000000168 -0.000000297 0.000000750 33 1 0.000000314 0.000000294 0.000000860 34 1 -0.000000007 0.000000021 -0.000000194 35 1 0.000000145 0.000000305 0.000000035 36 1 -0.000000192 -0.000000495 -0.000000359 37 1 -0.000000255 -0.000000830 -0.000000360 38 1 -0.000000364 -0.000001154 -0.000000495 39 1 -0.000000268 -0.000000665 -0.000000526 40 1 -0.000000155 -0.000000332 -0.000000408 41 1 0.000000104 0.000000468 0.000000131 42 1 0.000000336 0.000001138 0.000000413 43 1 0.000000313 0.000000985 0.000000442 44 1 0.000000193 0.000000097 0.000000492 45 1 0.000000030 0.000000006 0.000000302 46 1 0.000000024 0.000000352 -0.000000374 47 1 0.000000006 0.000000405 -0.000000475 48 1 0.000000058 0.000000574 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001328 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000079 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= -2.77D-11 DEPred=-1.73D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-6.94124713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.912189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977244 6.694370 2 9 0 -2.005369 10.811612 2.790469 3 9 0 2.380433 9.362865 -0.051216 4 8 0 1.084753 8.431520 4.468645 5 7 0 1.112912 11.206997 5.095349 6 7 0 2.111549 10.935088 5.962617 7 7 0 2.702776 12.624646 4.577904 8 7 0 -0.487058 7.380674 6.491408 9 7 0 3.763372 4.203131 11.978402 10 6 0 3.037991 11.809903 5.611568 11 6 0 1.483539 12.211771 4.279371 12 6 0 -0.111169 10.438705 5.109431 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363112 7.114366 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182729 7.278560 8.051755 18 6 0 -0.862549 7.032621 7.771373 19 6 0 2.980396 4.686044 11.266895 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109193 6.369110 10.064295 22 6 0 0.820804 5.793646 10.914439 23 6 0 2.016783 5.278598 10.393133 24 6 0 2.266421 5.349695 9.015740 25 6 0 1.326844 5.924534 8.174061 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182090 9.293444 1.967008 28 6 0 1.293247 9.720937 0.652489 29 6 0 0.324976 10.502244 0.040655 30 6 0 -0.793878 10.863903 0.784495 31 6 0 -0.902673 10.436147 2.097906 32 1 0 3.987993 11.865128 6.126091 33 1 0 0.841839 12.607254 3.504414 34 1 0 0.914042 7.995893 5.326336 35 1 0 -2.211644 8.972416 4.139679 36 1 0 -2.732904 7.070626 8.958189 37 1 0 -1.018918 6.784545 10.485367 38 1 0 0.632218 5.747670 11.981607 39 1 0 3.191817 4.952211 8.612755 40 1 0 1.515713 5.973334 7.107562 41 1 0 1.958475 8.684672 2.413070 42 1 0 0.446212 10.817720 -0.989482 43 1 0 -1.583698 11.472981 0.358739 44 1 0 -0.939512 11.090514 4.826734 45 1 0 -0.259652 10.114521 6.140919 46 1 0 -0.479555 6.497708 3.633352 47 1 0 -2.255041 6.509368 3.635957 48 1 0 -1.366252 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246171 4.793260 0.000000 5 N 5.441774 3.897753 5.612002 2.845492 0.000000 6 N 5.920295 5.198730 6.221766 3.090973 1.350321 7 N 7.628566 5.352443 5.672026 4.495802 2.192064 8 N 2.556261 5.270062 7.413333 2.768833 4.376029 9 N 9.350309 12.703092 13.162337 9.025006 10.171308 10 C 7.203528 5.864356 6.203830 4.066311 2.082284 11 C 6.599082 4.043483 5.260673 3.805937 1.346386 12 C 4.088023 3.017389 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499594 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230797 7.163820 2.935760 4.262561 17 C 1.715142 6.339957 9.530211 4.984419 5.918970 18 C 2.543650 6.355802 8.782931 4.081288 5.337505 19 C 8.190296 11.585778 12.261005 7.989885 9.170513 20 C 3.983503 7.641127 9.482816 4.759615 6.048890 21 C 4.700518 8.731543 10.839020 6.081968 7.041953 22 C 6.074956 9.958219 11.636896 6.969670 7.953081 23 C 6.765799 10.227046 11.220424 6.775630 8.001838 24 C 6.297189 9.318516 9.916059 5.618724 7.141991 25 C 4.981782 7.998140 8.977046 4.480367 6.117896 26 C 5.265523 2.375786 3.626384 2.357951 3.023883 27 C 6.424483 3.625303 2.348207 2.647749 3.667831 28 C 7.594249 4.079387 1.343648 4.033499 4.688272 29 C 7.840138 3.617692 2.351920 4.946944 5.164054 30 C 6.926091 2.344009 3.609401 4.797781 4.726206 31 C 5.605759 1.355196 4.068102 3.686298 3.693434 32 H 7.985913 6.939500 6.855997 4.792243 3.124365 33 H 6.789736 3.441024 5.053300 4.292494 2.136650 34 H 4.112716 4.783499 5.739075 0.977009 3.225537 35 H 2.843151 2.290319 6.229224 3.356639 4.118171 36 H 2.449579 7.250177 10.609900 6.048351 6.842617 37 H 4.424841 8.740814 11.367626 6.583229 7.290753 38 H 6.772131 10.820230 12.685216 7.990771 8.800901 39 H 7.122529 9.759219 9.755850 5.806803 7.471033 40 H 4.925249 7.378635 7.967733 3.632119 5.621608 41 H 6.562392 4.514240 2.590502 2.247858 3.777793 42 H 8.873690 4.505365 2.595797 5.991063 6.133612 43 H 7.366602 2.555098 4.509434 5.767360 5.456916 44 H 4.157020 2.315214 6.148269 3.360971 2.073202 45 H 3.491432 3.841741 6.773299 2.726980 2.042217 46 H 4.211113 4.652777 5.474002 2.623815 5.181775 47 H 3.465802 4.391639 6.574595 3.942367 5.961598 48 H 4.611161 3.471378 4.882544 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434663 6.429290 0.000000 9 N 9.178096 11.261179 7.633483 0.000000 10 C 1.321678 1.358174 5.728713 9.946142 0.000000 11 C 2.204004 1.321411 5.667085 11.340681 2.086281 12 C 2.432036 3.602658 3.376789 10.053717 3.471244 13 C 3.301930 4.417507 2.973569 10.018733 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729355 15 C 5.741651 6.939653 3.172840 10.364800 6.787841 16 C 4.703154 6.428540 1.304543 8.894709 5.976569 17 C 6.014609 8.032212 2.306601 7.760988 7.330996 18 C 5.229350 7.360742 1.378566 6.863255 6.534630 19 C 8.242621 10.384655 6.487646 1.162970 9.095900 20 C 5.618665 7.859353 2.462813 5.393770 6.839227 21 C 6.527143 8.782902 3.732501 4.832395 7.702841 22 C 7.254032 9.505579 4.877742 3.510052 8.320559 23 C 7.185703 9.394248 5.090325 2.592351 8.158687 24 C 6.367272 8.532860 4.251915 3.511815 7.342887 25 C 5.532801 7.727679 2.870872 4.834555 6.643189 26 C 4.040204 4.387071 4.430798 11.355582 4.673306 27 C 4.418572 4.497352 5.187960 11.523989 4.802057 28 C 5.508288 5.082045 6.537529 12.838381 5.656887 29 C 6.200712 5.544831 7.212199 13.928791 6.332890 30 C 5.937973 5.451308 6.692972 13.799927 6.235285 31 C 4.926507 4.892768 5.367635 12.579614 5.455443 32 H 2.100652 2.150704 6.345854 9.643973 1.081798 33 H 3.232811 2.148434 6.164839 12.287112 3.146260 34 H 3.236934 5.018472 1.923271 8.170295 4.374835 35 H 5.085783 6.138595 3.322419 10.949543 6.146256 36 H 6.883041 8.920799 3.350368 7.716594 8.183145 37 H 6.890726 9.102522 4.073078 5.635881 8.091147 38 H 8.082447 10.314786 5.836246 3.491381 9.116786 39 H 6.632120 8.682478 4.892001 3.495050 7.487237 40 H 5.126882 7.214446 2.524152 5.648954 6.214569 41 H 4.205601 4.556740 4.930910 10.716224 4.600305 42 H 7.149742 6.273185 8.285408 14.930585 7.160699 43 H 6.734065 6.123851 7.453806 14.712528 7.004695 44 H 3.259350 3.960018 4.091303 10.986334 4.117526 45 H 2.515496 4.185656 2.765588 9.230682 3.745529 46 H 5.641776 6.968413 2.991349 9.638848 6.671273 47 H 6.638332 7.928671 3.469659 10.542127 7.746928 48 H 6.090841 6.953591 4.180230 11.327965 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673557 18 C 6.672466 4.387700 4.272788 3.671321 4.347500 19 C 10.377988 8.975815 8.934452 8.921989 9.263424 20 C 7.387298 5.369405 5.286381 4.934339 5.478752 21 C 8.374892 6.411886 6.531468 6.147078 6.769752 22 C 9.255035 7.492881 7.598792 7.345469 7.885335 23 C 9.259121 7.685857 7.634344 7.544826 7.934193 24 C 8.374616 6.841799 6.603043 6.599906 6.872076 25 C 7.397466 5.642479 5.347175 5.237729 5.561897 26 C 3.316203 2.517893 1.524982 2.537842 2.998740 27 C 3.735576 3.585939 2.534092 3.623081 3.665552 28 C 4.403946 4.727780 3.809470 4.770809 4.657945 29 C 4.715026 5.087902 4.353908 5.125972 5.096595 30 C 4.383781 4.399086 3.851566 4.424421 4.637560 31 C 3.688582 3.113802 2.564738 3.127536 3.617185 32 H 3.130946 4.457736 5.221271 6.632457 7.638488 33 H 1.081084 2.861278 3.589968 4.875660 5.919140 34 H 4.381106 2.658088 1.923804 2.480358 3.077307 35 H 4.916027 2.739054 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615769 6.563352 6.822466 6.313260 7.047948 38 H 10.091272 8.353755 8.560449 8.276653 8.864355 39 H 8.625407 7.299631 6.944816 7.075911 7.213848 40 H 6.849657 5.155464 4.630774 4.613400 4.789710 41 H 4.018591 3.824972 2.724822 3.863038 3.818562 42 H 5.547994 6.136046 5.437770 6.176812 6.060454 43 H 5.032406 5.080073 4.700886 5.099368 5.350149 44 H 2.725436 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730023 4.176177 46 H 6.076314 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719370 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373755 28 C 6.128310 8.532101 7.909046 11.868539 8.753722 29 C 6.579230 8.992133 8.556430 12.919284 9.552185 30 C 5.874462 8.221719 7.968682 12.739380 9.100331 31 C 4.532895 6.859826 6.616178 11.498359 7.771877 32 H 6.759481 7.926071 7.041863 8.887203 7.135319 33 H 5.733874 7.630289 7.224155 11.294915 8.086362 34 H 2.436320 4.187179 3.172125 7.107402 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768499 6.907814 42 H 7.643537 10.058874 9.632881 13.936941 10.622503 43 H 6.519903 8.782625 8.670870 13.633831 9.877282 44 H 3.386211 5.145614 5.014311 9.892350 6.135850 45 H 2.552530 3.923289 3.538357 8.138914 4.486218 46 H 2.767250 4.799252 4.189992 8.574635 5.085820 47 H 2.690992 4.482874 4.394825 9.432154 5.580346 48 H 3.436271 5.707382 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930656 6.719314 27 C 8.705469 9.614345 9.370981 8.149451 7.063852 28 C 10.088789 10.997928 10.730239 9.486769 8.425428 29 C 10.851021 11.859845 11.718468 10.529488 9.386770 30 C 10.333762 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194819 9.152681 7.889553 32 H 7.905858 8.355971 8.091706 7.332446 6.823969 33 H 9.102249 10.066487 10.126408 9.223682 8.166981 34 H 5.112894 6.007119 5.854244 4.737404 3.545486 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676759 7.403523 6.419216 42 H 11.928310 12.926135 12.755881 11.546295 10.425416 43 H 11.064424 12.225354 12.329757 11.281034 10.016775 44 H 7.100220 8.259278 8.573380 7.796331 6.559597 45 H 5.426198 6.528694 6.830054 6.111400 4.920023 46 H 6.442882 7.429728 7.308391 6.150481 4.920330 47 H 6.778485 7.934065 8.088431 7.122536 5.810879 48 H 7.832890 8.935628 8.935816 7.822521 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645107 5.637785 6.466802 7.232405 7.238880 33 H 3.156640 3.668886 4.082655 4.086055 3.621161 34 H 3.196446 3.611173 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032401 9.217270 37 H 8.342478 9.148850 10.519221 11.167782 10.526098 38 H 10.060718 10.638000 12.023839 12.856387 12.392937 39 H 8.154356 8.188483 9.471597 10.606722 10.588462 40 H 5.900464 6.128599 7.467395 8.477621 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739531 3.988570 4.928009 4.985133 4.051205 45 H 3.462575 4.491583 5.717452 6.140467 5.434910 46 H 3.324001 3.654299 4.734720 5.439766 5.222876 47 H 4.008389 4.727614 5.639646 5.960347 5.406274 48 H 2.666763 3.192210 3.928300 4.235708 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495142 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005973 4.958756 0.000000 35 H 2.832799 7.123842 4.789507 3.483055 0.000000 36 H 7.857478 8.728030 8.554339 5.229407 5.206396 37 H 9.148618 8.359712 9.279012 5.640861 6.817414 38 H 11.046503 9.108874 10.906907 7.030403 8.943286 39 H 9.448897 7.389575 9.498275 5.025217 8.085039 40 H 7.131756 6.464418 7.579293 2.761435 5.629921 41 H 3.369445 5.293464 4.221914 3.170547 4.522595 42 H 3.390731 8.017023 4.853252 6.933335 6.064457 43 H 2.136240 8.028691 4.130991 6.557886 4.576314 44 H 2.806431 5.154480 2.687423 3.641695 2.564509 45 H 4.106442 4.594272 3.791854 2.555326 3.019874 46 H 4.248284 7.414980 6.252141 2.655724 3.062789 47 H 4.428779 8.594208 6.840481 3.887187 2.514403 48 H 3.065557 7.890612 5.742594 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811205 10.096624 7.340878 5.439269 42 H 11.095209 12.250930 13.927998 11.582120 9.496001 43 H 9.728924 11.173586 13.144600 11.552263 9.241162 44 H 6.036943 7.111105 9.066891 8.311474 6.116849 45 H 4.829005 5.526252 7.347003 6.683716 4.608227 46 H 5.810311 6.879194 8.455292 6.376676 4.040569 47 H 5.373037 6.965497 8.863764 7.540658 5.153441 48 H 6.703479 8.112983 9.925170 8.087690 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985233 4.530369 0.000000 45 H 4.567429 7.199677 6.085402 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874107 5.985675 4.912786 4.822192 48 H 3.556634 5.132398 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583961366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000011 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2074. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1719 1631. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000008 -0.000000323 2 9 0.000000329 0.000000474 0.000000434 3 9 0.000000282 0.000000869 0.000000175 4 8 0.000000224 0.000000041 0.000000064 5 7 0.000000016 -0.000000160 0.000000469 6 7 0.000000022 0.000000226 0.000000423 7 7 0.000000524 0.000000044 0.000001077 8 7 -0.000000173 -0.000000034 -0.000000195 9 7 -0.000000486 -0.000001258 -0.000000706 10 6 0.000000351 -0.000000145 0.000000627 11 6 0.000000126 0.000000036 0.000000744 12 6 -0.000000077 -0.000000038 0.000000258 13 6 -0.000000044 0.000000323 -0.000000017 14 6 0.000000063 0.000000390 -0.000000148 15 6 0.000000096 0.000000370 -0.000000305 16 6 0.000000045 -0.000000129 -0.000000111 17 6 -0.000000158 -0.000000396 -0.000000196 18 6 -0.000000107 -0.000000352 -0.000000520 19 6 -0.000000193 -0.000001239 -0.000000395 20 6 -0.000000158 -0.000000608 -0.000000329 21 6 -0.000000265 -0.000000796 -0.000000363 22 6 -0.000000366 -0.000000941 -0.000000458 23 6 -0.000000371 -0.000000904 -0.000000610 24 6 -0.000000254 -0.000000711 -0.000000544 25 6 -0.000000214 -0.000000502 -0.000000414 26 6 -0.000000080 0.000000550 0.000000204 27 6 0.000000168 0.000000625 0.000000140 28 6 0.000000208 0.000000787 0.000000367 29 6 0.000000263 0.000000980 0.000000297 30 6 0.000000316 0.000000862 0.000000309 31 6 0.000000167 0.000000595 0.000000512 32 1 0.000000061 -0.000000240 0.000000694 33 1 0.000000164 0.000000357 0.000000616 34 1 -0.000000031 -0.000000018 0.000000055 35 1 -0.000000017 0.000000379 -0.000000066 36 1 -0.000000182 -0.000000487 -0.000000375 37 1 -0.000000254 -0.000000832 -0.000000353 38 1 -0.000000337 -0.000001174 -0.000000464 39 1 -0.000000258 -0.000000685 -0.000000529 40 1 -0.000000176 -0.000000348 -0.000000408 41 1 0.000000127 0.000000477 0.000000038 42 1 0.000000320 0.000001131 0.000000403 43 1 0.000000300 0.000000975 0.000000462 44 1 0.000000056 0.000000237 0.000000313 45 1 0.000000052 -0.000000203 0.000000213 46 1 -0.000000062 0.000000362 -0.000000401 47 1 -0.000000043 0.000000455 -0.000000422 48 1 0.000000072 0.000000647 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000086 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= -1.41D-11 DEPred=-1.91D-11 R= 7.37D-01 Trust test= 7.37D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-8.21865180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.134459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977255 6.694373 2 9 0 -2.005379 10.811602 2.790463 3 9 0 2.380426 9.362864 -0.051223 4 8 0 1.084754 8.431538 4.468651 5 7 0 1.112905 11.207000 5.095358 6 7 0 2.111504 10.935110 5.962677 7 7 0 2.702808 12.624612 4.577930 8 7 0 -0.487055 7.380681 6.491406 9 7 0 3.763377 4.203118 11.978390 10 6 0 3.037972 11.809902 5.611635 11 6 0 1.483577 12.211741 4.279361 12 6 0 -0.111184 10.438719 5.109418 13 6 0 -0.054421 9.196625 4.176823 14 6 0 -1.350909 8.340590 4.375884 15 6 0 -1.363106 7.114366 3.453561 16 6 0 -1.472198 7.893357 5.806944 17 6 0 -2.182722 7.278571 8.051757 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980401 4.686035 11.266884 20 6 0 0.125106 6.437948 8.682744 21 6 0 -0.109181 6.369121 10.064293 22 6 0 0.820816 5.793652 10.914434 23 6 0 2.016789 5.278594 10.393125 24 6 0 2.266421 5.349686 9.015730 25 6 0 1.326844 5.924529 8.174053 26 6 0 0.065208 9.648515 2.725254 27 6 0 1.182086 9.293447 1.967003 28 6 0 1.293239 9.720935 0.652483 29 6 0 0.324964 10.502234 0.040646 30 6 0 -0.793891 10.863891 0.784486 31 6 0 -0.902683 10.436141 2.097900 32 1 0 3.987952 11.865135 6.126195 33 1 0 0.841915 12.607204 3.504363 34 1 0 0.914042 7.995912 5.326342 35 1 0 -2.211647 8.972414 4.139674 36 1 0 -2.732896 7.070639 8.958193 37 1 0 -1.018902 6.784563 10.485369 38 1 0 0.632234 5.747681 11.981603 39 1 0 3.191812 4.952194 8.612742 40 1 0 1.515708 5.973324 7.107554 41 1 0 1.958474 8.684681 2.413067 42 1 0 0.446196 10.817707 -0.989492 43 1 0 -1.583715 11.472964 0.358728 44 1 0 -0.939517 11.090533 4.826702 45 1 0 -0.259688 10.114542 6.140905 46 1 0 -0.479548 6.497710 3.633358 47 1 0 -2.255034 6.509368 3.635959 48 1 0 -1.366244 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793265 0.000000 5 N 5.441758 3.897766 5.612018 2.845477 0.000000 6 N 5.920250 5.198743 6.221838 3.090987 1.350321 7 N 7.628552 5.352482 5.672036 4.495766 2.192064 8 N 2.556261 5.270058 7.413332 2.768831 4.376019 9 N 9.350309 12.703094 13.162337 9.025006 10.171307 10 C 7.203491 5.864384 6.203896 4.066302 2.082285 11 C 6.599083 4.043516 5.260646 3.805894 1.346386 12 C 4.088017 3.017378 5.830763 2.422731 1.445284 13 C 4.036466 2.887280 4.881853 1.402940 2.499593 14 C 2.847954 3.007955 5.879386 2.439125 3.847639 15 C 3.716405 3.810744 5.599401 2.959285 5.057250 16 C 1.738193 4.230791 7.163818 2.935758 4.262551 17 C 1.715143 6.339951 9.530209 4.984414 5.918953 18 C 2.543650 6.355798 8.782929 4.081284 5.337492 19 C 8.190297 11.585780 12.261005 7.989884 9.170510 20 C 3.983503 7.641125 9.482815 4.759612 6.048879 21 C 4.700520 8.731541 10.839018 6.081962 7.041937 22 C 6.074957 9.958218 11.636894 6.969665 7.953068 23 C 6.765799 10.227046 11.220423 6.775628 8.001833 24 C 6.297189 9.318517 9.916059 5.618726 7.141992 25 C 4.981781 7.998140 8.977046 4.480370 6.117894 26 C 5.265519 2.375785 3.626384 2.357952 3.023895 27 C 6.424480 3.625302 2.348207 2.647753 3.667843 28 C 7.594246 4.079387 1.343649 4.033503 4.688289 29 C 7.840133 3.617693 2.351920 4.946948 5.164074 30 C 6.926085 2.344010 3.609401 4.797783 4.726226 31 C 5.605753 1.355195 4.068102 3.686298 3.693451 32 H 7.985863 6.939529 6.856092 4.792244 3.124366 33 H 6.789759 3.441064 5.053212 4.292436 2.136650 34 H 4.112709 4.783494 5.739080 0.977009 3.225521 35 H 2.843150 2.290313 6.229222 3.356640 4.118174 36 H 2.449580 7.250171 10.609898 6.048346 6.842599 37 H 4.424843 8.740810 11.367622 6.583220 7.290731 38 H 6.772132 10.820229 12.685213 7.990765 8.800885 39 H 7.122528 9.759221 9.755852 5.806808 7.471040 40 H 4.925247 7.378635 7.967735 3.632127 5.621614 41 H 6.562392 4.514239 2.590502 2.247864 3.777799 42 H 8.873686 4.505366 2.595797 5.991067 6.133633 43 H 7.366596 2.555099 4.509434 5.767361 5.456937 44 H 4.157037 2.315196 6.148253 3.360971 2.073204 45 H 3.491408 3.841718 6.773306 2.726987 2.042216 46 H 4.211114 4.652773 5.474002 2.623823 5.181772 47 H 3.465808 4.391630 6.574591 3.942372 5.961595 48 H 4.611165 3.471373 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434640 6.429264 0.000000 9 N 9.178083 11.261136 7.633483 0.000000 10 C 1.321678 1.358174 5.728683 9.946101 0.000000 11 C 2.204004 1.321411 5.667070 11.340660 2.086282 12 C 2.432036 3.602660 3.376798 10.053741 3.471245 13 C 3.301945 4.417499 2.973570 10.018739 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939645 3.172836 10.364791 6.787844 16 C 4.703131 6.428524 1.304543 8.894709 5.976546 17 C 6.014559 8.032187 2.306601 7.760988 7.330947 18 C 5.229311 7.360712 1.378566 6.863255 6.534586 19 C 8.242605 10.384612 6.487647 1.162970 9.095858 20 C 5.618631 7.859317 2.462813 5.393771 6.839180 21 C 6.527094 8.782860 3.732501 4.832395 7.702780 22 C 7.253990 9.505535 4.877742 3.510052 8.320499 23 C 7.185681 9.394205 5.090325 2.592351 8.158641 24 C 6.367268 8.532823 4.251915 3.511815 7.342857 25 C 5.532793 7.727645 2.870872 4.834555 6.643158 26 C 4.040243 4.387083 4.430797 11.355585 4.673341 27 C 4.418629 4.497354 5.187959 11.523991 4.802103 28 C 5.508352 5.082063 6.537527 12.838382 5.656948 29 C 6.200771 5.544869 7.212196 13.928793 6.332956 30 C 5.938018 5.451354 6.692969 13.799930 6.235341 31 C 4.926540 4.892803 5.367632 12.579617 5.455485 32 H 2.100653 2.150704 6.345817 9.643916 1.081798 33 H 3.232810 2.148435 6.164830 12.287096 3.146260 34 H 3.236932 5.018433 1.923267 8.170296 4.374813 35 H 5.085780 6.138606 3.322420 10.949545 6.146259 36 H 6.882984 8.920774 3.350368 7.716594 8.183091 37 H 6.890662 9.102479 4.073077 5.635881 8.091077 38 H 8.082397 10.314739 5.836246 3.491380 9.116720 39 H 6.632134 8.682444 4.892001 3.495051 7.487220 40 H 5.126893 7.214418 2.524153 5.648955 6.214555 41 H 4.205661 4.556723 4.930910 10.716225 4.600344 42 H 7.149804 6.273228 8.285405 14.930587 7.160771 43 H 6.734105 6.123907 7.453803 14.712531 7.004752 44 H 3.259344 3.960027 4.091328 10.986370 4.117527 45 H 2.515483 4.185657 2.765600 9.230721 3.745522 46 H 5.641791 6.968395 2.991343 9.638834 6.671275 47 H 6.638334 7.928665 3.469656 10.542116 7.746926 48 H 6.090859 6.953590 4.180226 11.327954 6.995645 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969473 2.523072 1.504214 2.481358 17 C 7.211719 4.789067 4.819099 3.915589 4.673557 18 C 6.672453 4.387708 4.272788 3.671321 4.347497 19 C 10.377968 8.975837 8.934457 8.921989 9.263415 20 C 7.387281 5.369419 5.286383 4.934339 5.478746 21 C 8.374875 6.411896 6.531468 6.147078 6.769748 22 C 9.255016 7.492895 7.598794 7.345469 7.885329 23 C 9.259101 7.685877 7.634349 7.544825 7.934184 24 C 8.374595 6.841822 6.603050 6.599905 6.872065 25 C 7.397448 5.642501 5.347182 5.237728 5.561887 26 C 3.316195 2.517891 1.524981 2.537840 2.998737 27 C 3.735550 3.585940 2.534092 3.623079 3.665549 28 C 4.403929 4.727779 3.809470 4.770806 4.657941 29 C 4.715029 5.087899 4.353907 5.125968 5.096589 30 C 4.383801 4.399080 3.851564 4.424417 4.637554 31 C 3.688600 3.113795 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221282 6.632454 7.638495 33 H 1.081084 2.861281 3.589940 4.875656 5.919119 34 H 4.381068 2.658091 1.923805 2.480358 3.077309 35 H 4.916039 2.739051 2.169165 1.093557 2.154789 36 H 8.130255 5.747209 5.878397 4.951789 5.672672 37 H 8.615753 6.563357 6.822464 6.313260 7.047947 38 H 10.091254 8.353767 8.560450 8.276653 8.864350 39 H 8.625386 7.299658 6.944825 7.075910 7.213835 40 H 6.849639 5.155489 4.630783 4.613399 4.789697 41 H 4.018549 3.824977 2.724824 3.863039 3.818562 42 H 5.548000 6.136042 5.437769 6.176808 6.060448 43 H 5.032438 5.080065 4.700883 5.099363 5.350143 44 H 2.725449 1.091295 2.189207 2.816854 4.227865 45 H 3.301904 1.091380 2.177688 2.730012 4.176171 46 H 6.076293 4.224452 2.785718 2.169521 1.092366 47 H 6.848960 4.712428 3.515193 2.172166 1.093082 48 H 5.880665 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533279 7.373754 28 C 6.128308 8.532099 7.909043 11.868540 8.753721 29 C 6.579227 8.992130 8.556428 12.919286 9.552184 30 C 5.874458 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771877 32 H 6.759452 7.926006 7.041806 8.887143 7.135257 33 H 5.733878 7.630305 7.224156 11.294900 8.086357 34 H 2.436316 4.187173 3.172119 7.107402 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034051 2.686794 4.593742 2.151946 41 H 4.890206 7.135929 6.276850 9.768499 6.907814 42 H 7.643534 10.058871 9.632879 13.936942 10.622501 43 H 6.519898 8.782621 8.670867 13.633833 9.877281 44 H 3.386231 5.145638 5.014338 9.892386 6.135880 45 H 2.552523 3.923282 3.538367 8.138951 4.486240 46 H 2.767248 4.799250 4.189986 8.574622 5.085811 47 H 2.690992 4.482876 4.394823 9.432144 5.580341 48 H 3.436270 5.707383 5.404078 10.242594 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038867 7.930659 6.719316 27 C 8.705466 9.614343 9.370981 8.149453 7.063854 28 C 10.088786 10.997926 10.730239 9.486770 8.425429 29 C 10.851019 11.859843 11.718468 10.529489 9.386771 30 C 10.333760 11.442485 11.463917 10.369443 9.137862 31 C 8.979628 10.112093 10.194820 9.152684 7.889555 32 H 7.905776 8.355889 8.091643 7.332405 6.823930 33 H 9.102250 10.066483 10.126396 9.223663 8.166964 34 H 5.112887 6.007114 5.854242 4.737407 3.545489 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051274 8.676759 7.403525 6.419218 42 H 11.928308 12.926133 12.755881 11.546296 10.425416 43 H 11.064422 12.225353 12.329758 11.281035 10.016775 44 H 7.100250 8.259310 8.573414 7.796366 6.559630 45 H 5.426214 6.528718 6.830088 6.111440 4.920059 46 H 6.442874 7.429718 7.308378 6.150466 4.920316 47 H 6.778483 7.934060 8.088422 7.122524 5.810868 48 H 7.832886 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645151 5.637849 6.466885 7.232489 7.238948 33 H 3.156600 3.668811 4.082580 4.086009 3.621150 34 H 3.196447 3.611177 4.996444 5.879392 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104267 36 H 7.302353 8.315328 9.603055 10.032397 9.217266 37 H 8.342475 9.148846 10.519217 11.167779 10.526095 38 H 10.060717 10.637998 12.023836 12.856386 12.392937 39 H 8.154361 8.188487 9.471600 10.606724 10.588465 40 H 5.900468 6.128603 7.467397 8.477622 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988557 4.927992 4.985111 4.051183 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008385 4.727611 5.639640 5.960340 5.406266 48 H 2.666758 3.192204 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495191 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005954 4.958712 0.000000 35 H 2.832795 7.123843 4.789526 3.483054 0.000000 36 H 7.857475 8.727956 8.554361 5.229401 5.206397 37 H 9.148615 8.359617 9.279021 5.640851 6.817416 38 H 11.046503 9.108781 10.906907 7.030396 8.943288 39 H 9.448901 7.389554 9.498249 5.025225 8.085040 40 H 7.131758 6.464402 7.579270 2.761445 5.629921 41 H 3.369445 5.293524 4.221827 3.170554 4.522596 42 H 3.390731 8.017116 4.853208 6.933337 6.064453 43 H 2.136241 8.028758 4.131004 6.557885 4.576309 44 H 2.806412 5.154478 2.687447 3.641703 2.564518 45 H 4.106429 4.594262 3.791866 2.555337 3.019855 46 H 4.248283 7.414988 6.252105 2.655729 3.062789 47 H 4.428772 8.594208 6.840469 3.887191 2.514400 48 H 3.065552 7.890633 5.742566 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811202 10.096622 7.340882 5.439274 42 H 11.095206 12.250926 13.927997 11.582122 9.496002 43 H 9.728919 11.173583 13.144600 11.552265 9.241163 44 H 6.036968 7.111131 9.066922 8.311509 6.116881 45 H 4.828997 5.526258 7.347023 6.683761 4.608267 46 H 5.810309 6.879189 8.455282 6.376659 4.040552 47 H 5.373039 6.965499 8.863761 7.540643 5.153427 48 H 6.703480 8.112981 9.925164 8.087675 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473490 5.985211 4.530346 0.000000 45 H 4.567442 7.199672 6.085386 1.772528 0.000000 46 H 3.495126 6.394538 6.057683 4.767563 4.406541 47 H 4.897051 6.874098 5.985666 4.912792 4.822182 48 H 3.556630 5.132390 4.544114 4.416968 4.736577 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587526296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000012 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2642 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 -0.000000179 -0.000000104 2 9 0.000000037 0.000000674 0.000000192 3 9 0.000000182 0.000000911 0.000000274 4 8 -0.000000174 0.000000257 -0.000000054 5 7 0.000000234 0.000000233 0.000000543 6 7 0.000000143 -0.000000575 0.000000556 7 7 -0.000000130 0.000000071 0.000000530 8 7 0.000000010 -0.000000268 -0.000000273 9 7 -0.000000337 -0.000001331 -0.000000567 10 6 -0.000000106 -0.000000126 0.000000729 11 6 0.000000273 0.000000290 0.000000638 12 6 0.000000272 0.000000212 0.000000397 13 6 0.000000196 0.000000162 0.000000231 14 6 -0.000000006 0.000000124 -0.000000034 15 6 -0.000000072 0.000000483 -0.000000314 16 6 -0.000000131 0.000000163 -0.000000248 17 6 -0.000000134 -0.000000306 -0.000000430 18 6 -0.000000189 -0.000000365 -0.000000082 19 6 -0.000000562 -0.000001023 -0.000000786 20 6 -0.000000250 -0.000000511 -0.000000427 21 6 -0.000000247 -0.000000794 -0.000000426 22 6 -0.000000248 -0.000001029 -0.000000471 23 6 -0.000000247 -0.000000982 -0.000000406 24 6 -0.000000267 -0.000000706 -0.000000431 25 6 -0.000000195 -0.000000540 -0.000000435 26 6 0.000000393 0.000000430 0.000000177 27 6 0.000000142 0.000000536 0.000000200 28 6 0.000000239 0.000000833 0.000000114 29 6 0.000000292 0.000000932 0.000000408 30 6 0.000000214 0.000000883 0.000000438 31 6 0.000000245 0.000000698 0.000000056 32 1 0.000000169 -0.000000300 0.000000752 33 1 0.000000318 0.000000291 0.000000868 34 1 0.000000001 0.000000014 -0.000000207 35 1 0.000000156 0.000000291 0.000000046 36 1 -0.000000191 -0.000000493 -0.000000360 37 1 -0.000000254 -0.000000830 -0.000000360 38 1 -0.000000366 -0.000001153 -0.000000497 39 1 -0.000000267 -0.000000664 -0.000000526 40 1 -0.000000154 -0.000000330 -0.000000408 41 1 0.000000109 0.000000462 0.000000141 42 1 0.000000336 0.000001138 0.000000418 43 1 0.000000314 0.000000986 0.000000440 44 1 0.000000212 0.000000088 0.000000511 45 1 0.000000031 0.000000019 0.000000310 46 1 0.000000028 0.000000350 -0.000000372 47 1 0.000000010 0.000000402 -0.000000478 48 1 0.000000057 0.000000571 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001331 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000093 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= 3.77D-11 DEPred=-2.13D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-9.65493305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11693 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 0.00000 0.00000 -0.00001 -0.00001 1.26254 D6 -0.84226 0.00000 0.00000 -0.00001 -0.00001 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00001 -0.00001 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56876 0.00000 0.00000 0.00004 0.00004 -1.56872 D15 2.56796 0.00000 0.00000 0.00004 0.00004 2.56799 D16 0.52848 0.00000 0.00000 0.00004 0.00004 0.52852 D17 1.53699 0.00000 0.00000 0.00004 0.00004 1.53703 D18 -0.60947 0.00000 0.00000 0.00004 0.00004 -0.60943 D19 -2.64895 0.00000 0.00000 0.00004 0.00004 -2.64891 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12401 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91559 0.00000 0.00000 0.00003 0.00003 0.91561 D31 3.03149 -0.00000 0.00000 0.00002 0.00002 3.03152 D32 -1.13780 0.00000 0.00000 0.00003 0.00003 -1.13777 D33 3.04615 -0.00000 0.00000 0.00002 0.00002 3.04618 D34 -1.12113 -0.00000 0.00000 0.00002 0.00002 -1.12111 D35 0.99276 0.00000 0.00000 0.00002 0.00002 0.99279 D36 -1.14975 0.00000 0.00000 0.00002 0.00002 -1.14973 D37 0.96615 -0.00000 0.00000 0.00002 0.00002 0.96617 D38 3.08005 0.00000 0.00000 0.00002 0.00002 3.08007 D39 -1.05279 0.00000 0.00000 0.00001 0.00001 -1.05278 D40 1.07699 0.00000 0.00000 0.00001 0.00001 1.07699 D41 3.14084 0.00000 0.00000 0.00001 0.00001 3.14084 D42 3.11901 0.00000 0.00000 0.00001 0.00001 3.11901 D43 -1.03440 0.00000 0.00000 0.00001 0.00001 -1.03440 D44 1.02945 0.00000 0.00000 0.00001 0.00001 1.02945 D45 1.01202 -0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D50 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 -0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96194 -0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 -0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 -0.00000 -0.00000 -1.10264 D62 0.98848 0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 0.00000 0.00000 0.00001 0.00001 2.36089 D64 -0.80861 0.00000 0.00000 0.00001 0.00001 -0.80861 D65 -1.77172 0.00000 0.00000 0.00001 0.00001 -1.77172 D66 1.34196 0.00000 0.00000 0.00001 0.00001 1.34197 D67 0.30059 0.00000 0.00000 0.00001 0.00001 0.30060 D68 -2.86891 0.00000 0.00000 0.00001 0.00001 -2.86890 D69 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01284 D70 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D71 3.10298 -0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 -0.00000 0.00000 -0.00000 -0.00000 -0.02294 D73 2.86891 0.00000 0.00000 0.00000 0.00000 2.86892 D74 -0.27440 0.00000 0.00000 0.00001 0.00001 -0.27439 D75 -0.28915 0.00000 0.00000 0.00001 0.00001 -0.28915 D76 2.85072 0.00000 0.00000 0.00001 0.00001 2.85072 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12914 D78 -0.03177 0.00000 0.00000 0.00000 0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11153 -0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D82 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D83 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.380819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977243 6.694370 2 9 0 -2.005369 10.811613 2.790469 3 9 0 2.380434 9.362864 -0.051215 4 8 0 1.084752 8.431519 4.468645 5 7 0 1.112912 11.206997 5.095349 6 7 0 2.111552 10.935086 5.962614 7 7 0 2.702775 12.624647 4.577903 8 7 0 -0.487059 7.380674 6.491408 9 7 0 3.763373 4.203132 11.978403 10 6 0 3.037992 11.809902 5.611565 11 6 0 1.483537 12.211772 4.279372 12 6 0 -0.111168 10.438704 5.109431 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363113 7.114366 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182729 7.278559 8.051755 18 6 0 -0.862550 7.032621 7.771373 19 6 0 2.980396 4.686045 11.266895 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109193 6.369110 10.064295 22 6 0 0.820804 5.793646 10.914439 23 6 0 2.016783 5.278599 10.393134 24 6 0 2.266421 5.349696 9.015740 25 6 0 1.326844 5.924535 8.174061 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293444 1.967009 28 6 0 1.293248 9.720937 0.652490 29 6 0 0.324977 10.502244 0.040655 30 6 0 -0.793877 10.863903 0.784495 31 6 0 -0.902673 10.436147 2.097907 32 1 0 3.987995 11.865128 6.126086 33 1 0 0.841836 12.607256 3.504417 34 1 0 0.914042 7.995892 5.326335 35 1 0 -2.211645 8.972416 4.139679 36 1 0 -2.732905 7.070625 8.958189 37 1 0 -1.018919 6.784543 10.485367 38 1 0 0.632217 5.747670 11.981607 39 1 0 3.191818 4.952213 8.612756 40 1 0 1.515713 5.973335 7.107562 41 1 0 1.958474 8.684672 2.413071 42 1 0 0.446213 10.817721 -0.989481 43 1 0 -1.583697 11.472982 0.358739 44 1 0 -0.939512 11.090513 4.826736 45 1 0 -0.259651 10.114520 6.140920 46 1 0 -0.479556 6.497708 3.633351 47 1 0 -2.255042 6.509369 3.635957 48 1 0 -1.366253 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918730 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793259 0.000000 5 N 5.441775 3.897753 5.612001 2.845492 0.000000 6 N 5.920297 5.198729 6.221762 3.090972 1.350321 7 N 7.628567 5.352441 5.672025 4.495804 2.192064 8 N 2.556261 5.270062 7.413333 2.768833 4.376029 9 N 9.350309 12.703092 13.162335 9.025006 10.171307 10 C 7.203530 5.864355 6.203826 4.066311 2.082284 11 C 6.599083 4.043481 5.260674 3.805939 1.346386 12 C 4.088024 3.017390 5.830762 2.422731 1.445284 13 C 4.036470 2.887286 4.881852 1.402939 2.499595 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599405 2.959280 5.057252 16 C 1.738193 4.230798 7.163820 2.935760 4.262562 17 C 1.715142 6.339958 9.530211 4.984419 5.918971 18 C 2.543650 6.355802 8.782930 4.081288 5.337506 19 C 8.190296 11.585778 12.261004 7.989884 9.170512 20 C 3.983503 7.641128 9.482816 4.759615 6.048890 21 C 4.700518 8.731544 10.839020 6.081968 7.041954 22 C 6.074956 9.958220 11.636896 6.969670 7.953082 23 C 6.765799 10.227046 11.220423 6.775630 8.001838 24 C 6.297189 9.318516 9.916058 5.618723 7.141990 25 C 4.981782 7.998140 8.977045 4.480367 6.117895 26 C 5.265523 2.375786 3.626384 2.357950 3.023882 27 C 6.424483 3.625303 2.348207 2.647748 3.667831 28 C 7.594250 4.079387 1.343648 4.033498 4.688271 29 C 7.840139 3.617692 2.351920 4.946944 5.164053 30 C 6.926092 2.344009 3.609401 4.797781 4.726205 31 C 5.605760 1.355196 4.068102 3.686298 3.693433 32 H 7.985915 6.939499 6.855992 4.792243 3.124365 33 H 6.789736 3.441022 5.053304 4.292496 2.136650 34 H 4.112716 4.783499 5.739074 0.977009 3.225538 35 H 2.843151 2.290320 6.229224 3.356638 4.118171 36 H 2.449579 7.250178 10.609900 6.048351 6.842618 37 H 4.424841 8.740815 11.367626 6.583230 7.290754 38 H 6.772131 10.820231 12.685216 7.990772 8.800901 39 H 7.122529 9.759218 9.755849 5.806802 7.471032 40 H 4.925249 7.378635 7.967732 3.632118 5.621607 41 H 6.562392 4.514240 2.590502 2.247857 3.777792 42 H 8.873691 4.505365 2.595797 5.991063 6.133611 43 H 7.366603 2.555098 4.509434 5.767360 5.456915 44 H 4.157020 2.315215 6.148270 3.360971 2.073202 45 H 3.491434 3.841743 6.773298 2.726979 2.042217 46 H 4.211113 4.652777 5.474002 2.623814 5.181775 47 H 3.465802 4.391639 6.574596 3.942367 5.961598 48 H 4.611161 3.471378 4.882544 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434664 6.429291 0.000000 9 N 9.178095 11.261180 7.633483 0.000000 10 C 1.321678 1.358174 5.728715 9.946143 0.000000 11 C 2.204004 1.321411 5.667086 11.340681 2.086281 12 C 2.432036 3.602658 3.376788 10.053715 3.471244 13 C 3.301930 4.417507 2.973568 10.018732 4.295432 14 C 4.608446 5.901384 2.478528 10.053491 5.729356 15 C 5.741651 6.939653 3.172840 10.364801 6.787840 16 C 4.703156 6.428540 1.304543 8.894709 5.976571 17 C 6.014611 8.032213 2.306601 7.760988 7.330998 18 C 5.229352 7.360743 1.378566 6.863255 6.534632 19 C 8.242621 10.384656 6.487646 1.162970 9.095901 20 C 5.618666 7.859355 2.462813 5.393770 6.839229 21 C 6.527146 8.782904 3.732501 4.832395 7.702844 22 C 7.254034 9.505581 4.877742 3.510052 8.320561 23 C 7.185703 9.394249 5.090325 2.592351 8.158688 24 C 6.367272 8.532861 4.251915 3.511815 7.342888 25 C 5.532801 7.727680 2.870872 4.834555 6.643189 26 C 4.040202 4.387070 4.430798 11.355582 4.673304 27 C 4.418569 4.497351 5.187960 11.523988 4.802055 28 C 5.508285 5.082043 6.537529 12.838380 5.656884 29 C 6.200709 5.544829 7.212199 13.928790 6.332887 30 C 5.937971 5.451306 6.692972 13.799926 6.235282 31 C 4.926505 4.892767 5.367635 12.579613 5.455441 32 H 2.100652 2.150704 6.345856 9.643975 1.081798 33 H 3.232811 2.148434 6.164839 12.287112 3.146260 34 H 3.236934 5.018474 1.923271 8.170295 4.374837 35 H 5.085783 6.138595 3.322419 10.949543 6.146256 36 H 6.883044 8.920801 3.350368 7.716594 8.183148 37 H 6.890729 9.102524 4.073078 5.635881 8.091150 38 H 8.082449 10.314788 5.836246 3.491381 9.116789 39 H 6.632118 8.682478 4.892001 3.495050 7.487236 40 H 5.126881 7.214447 2.524152 5.648954 6.214569 41 H 4.205598 4.556740 4.930910 10.716223 4.600303 42 H 7.149738 6.273183 8.285408 14.930584 7.160695 43 H 6.734064 6.123848 7.453806 14.712527 7.004692 44 H 3.259350 3.960017 4.091302 10.986332 4.117526 45 H 2.515496 4.185656 2.765587 9.230679 3.745529 46 H 5.641775 6.968413 2.991349 9.638849 6.671273 47 H 6.638332 7.928672 3.469660 10.542127 7.746928 48 H 6.090840 6.953591 4.180230 11.327966 6.995630 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545023 1.566303 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673557 18 C 6.672466 4.387700 4.272788 3.671321 4.347500 19 C 10.377989 8.975813 8.934451 8.921989 9.263425 20 C 7.387298 5.369404 5.286381 4.934339 5.478752 21 C 8.374893 6.411885 6.531468 6.147078 6.769752 22 C 9.255035 7.492880 7.598792 7.345469 7.885336 23 C 9.259122 7.685855 7.634344 7.544826 7.934194 24 C 8.374616 6.841797 6.603042 6.599906 6.872077 25 C 7.397467 5.642478 5.347175 5.237729 5.561898 26 C 3.316203 2.517893 1.524982 2.537843 2.998740 27 C 3.735577 3.585939 2.534091 3.623081 3.665552 28 C 4.403946 4.727780 3.809470 4.770809 4.657945 29 C 4.715025 5.087903 4.353908 5.125972 5.096595 30 C 4.383780 4.399086 3.851566 4.424421 4.637560 31 C 3.688581 3.113803 2.564739 3.127536 3.617185 32 H 3.130946 4.457736 5.221270 6.632457 7.638487 33 H 1.081084 2.861278 3.589969 4.875660 5.919141 34 H 4.381108 2.658088 1.923804 2.480358 3.077306 35 H 4.916026 2.739055 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615769 6.563352 6.822466 6.313260 7.047949 38 H 10.091273 8.353755 8.560449 8.276653 8.864355 39 H 8.625407 7.299629 6.944815 7.075911 7.213848 40 H 6.849657 5.155462 4.630773 4.613400 4.789711 41 H 4.018592 3.824972 2.724821 3.863038 3.818562 42 H 5.547993 6.136046 5.437770 6.176813 6.060454 43 H 5.032405 5.080074 4.700886 5.099369 5.350150 44 H 2.725435 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730024 4.176178 46 H 6.076315 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880677 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719370 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909046 11.868539 8.753722 29 C 6.579230 8.992133 8.556430 12.919284 9.552185 30 C 5.874463 8.221720 7.968683 12.739379 9.100331 31 C 4.532896 6.859827 6.616179 11.498359 7.771877 32 H 6.759483 7.926074 7.041866 8.887205 7.135321 33 H 5.733874 7.630288 7.224154 11.294915 8.086362 34 H 2.436321 4.187179 3.172125 7.107402 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768498 6.907814 42 H 7.643537 10.058875 9.632882 13.936940 10.622503 43 H 6.519903 8.782626 8.670871 13.633830 9.877282 44 H 3.386210 5.145613 5.014310 9.892348 6.135848 45 H 2.552531 3.923289 3.538357 8.138911 4.486217 46 H 2.767250 4.799252 4.189993 8.574636 5.085821 47 H 2.690992 4.482874 4.394826 9.432155 5.580346 48 H 3.436271 5.707382 5.404082 10.242606 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930656 6.719313 27 C 8.705468 9.614344 9.370980 8.149450 7.063851 28 C 10.088789 10.997928 10.730238 9.486768 8.425428 29 C 10.851021 11.859845 11.718468 10.529488 9.386770 30 C 10.333762 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194818 9.152681 7.889553 32 H 7.905862 8.355975 8.091708 7.332446 6.823970 33 H 9.102249 10.066487 10.126408 9.223682 8.166981 34 H 5.112894 6.007119 5.854243 4.737403 3.545485 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676758 7.403522 6.419215 42 H 11.928310 12.926135 12.755880 11.546294 10.425415 43 H 11.064424 12.225354 12.329757 11.281033 10.016774 44 H 7.100218 8.259276 8.573378 7.796329 6.559595 45 H 5.426197 6.528692 6.830052 6.111398 4.920021 46 H 6.442883 7.429729 7.308392 6.150482 4.920331 47 H 6.778486 7.934065 8.088431 7.122537 5.810880 48 H 7.832890 8.935628 8.935817 7.822522 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645105 5.637782 6.466797 7.232400 7.238877 33 H 3.156641 3.668889 4.082658 4.086057 3.621161 34 H 3.196446 3.611172 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032401 9.217270 37 H 8.342478 9.148850 10.519221 11.167783 10.526098 38 H 10.060718 10.638000 12.023839 12.856387 12.392937 39 H 8.154355 8.188482 9.471596 10.606721 10.588461 40 H 5.900464 6.128598 7.467394 8.477620 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739532 3.988571 4.928010 4.985134 4.051207 45 H 3.462576 4.491583 5.717452 6.140468 5.434911 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008389 4.727614 5.639646 5.960348 5.406275 48 H 2.666763 3.192210 3.928300 4.235709 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495140 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005974 4.958758 0.000000 35 H 2.832799 7.123842 4.789506 3.483055 0.000000 36 H 7.857479 8.728033 8.554338 5.229408 5.206396 37 H 9.148619 8.359717 9.279012 5.640861 6.817414 38 H 11.046503 9.108878 10.906907 7.030403 8.943286 39 H 9.448897 7.389575 9.498275 5.025217 8.085039 40 H 7.131756 6.464418 7.579293 2.761434 5.629921 41 H 3.369445 5.293461 4.221917 3.170547 4.522595 42 H 3.390731 8.017018 4.853254 6.933334 6.064458 43 H 2.136240 8.028687 4.130990 6.557886 4.576315 44 H 2.806432 5.154480 2.687422 3.641695 2.564509 45 H 4.106443 4.594272 3.791854 2.555325 3.019875 46 H 4.248285 7.414980 6.252142 2.655723 3.062789 47 H 4.428780 8.594208 6.840482 3.887187 2.514403 48 H 3.065557 7.890611 5.742594 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811205 10.096624 7.340877 5.439268 42 H 11.095209 12.250930 13.927998 11.582119 9.496000 43 H 9.728925 11.173586 13.144601 11.552262 9.241162 44 H 6.036942 7.111103 9.066889 8.311471 6.116847 45 H 4.829006 5.526252 7.347002 6.683713 4.608224 46 H 5.810311 6.879194 8.455292 6.376677 4.040570 47 H 5.373037 6.965497 8.863765 7.540659 5.153442 48 H 6.703479 8.112983 9.925170 8.087691 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985235 4.530370 0.000000 45 H 4.567428 7.199677 6.085403 1.772527 0.000000 46 H 3.495123 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874107 5.985676 4.912786 4.822193 48 H 3.556635 5.132398 4.544121 4.416970 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583942930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000013 -0.000007 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2419 2239. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000048 0.000000024 -0.000000334 2 9 0.000000366 0.000000451 0.000000457 3 9 0.000000292 0.000000864 0.000000165 4 8 0.000000250 0.000000022 0.000000088 5 7 0.000000012 -0.000000180 0.000000458 6 7 0.000000018 0.000000276 0.000000423 7 7 0.000000547 0.000000045 0.000001104 8 7 -0.000000184 -0.000000023 -0.000000188 9 7 -0.000000496 -0.000001255 -0.000000714 10 6 0.000000384 -0.000000158 0.000000626 11 6 0.000000110 0.000000026 0.000000749 12 6 -0.000000097 -0.000000063 0.000000237 13 6 -0.000000048 0.000000324 -0.000000027 14 6 0.000000073 0.000000407 -0.000000156 15 6 0.000000105 0.000000363 -0.000000308 16 6 0.000000058 -0.000000141 -0.000000100 17 6 -0.000000158 -0.000000403 -0.000000189 18 6 -0.000000098 -0.000000353 -0.000000539 19 6 -0.000000175 -0.000001246 -0.000000376 20 6 -0.000000153 -0.000000612 -0.000000321 21 6 -0.000000264 -0.000000796 -0.000000365 22 6 -0.000000367 -0.000000939 -0.000000462 23 6 -0.000000379 -0.000000900 -0.000000621 24 6 -0.000000256 -0.000000710 -0.000000545 25 6 -0.000000214 -0.000000502 -0.000000409 26 6 -0.000000122 0.000000566 0.000000194 27 6 0.000000178 0.000000630 0.000000130 28 6 0.000000208 0.000000783 0.000000390 29 6 0.000000264 0.000000986 0.000000281 30 6 0.000000319 0.000000862 0.000000305 31 6 0.000000143 0.000000590 0.000000553 32 1 0.000000059 -0.000000237 0.000000691 33 1 0.000000159 0.000000360 0.000000606 34 1 -0.000000038 -0.000000012 0.000000070 35 1 -0.000000028 0.000000392 -0.000000077 36 1 -0.000000182 -0.000000489 -0.000000374 37 1 -0.000000255 -0.000000832 -0.000000352 38 1 -0.000000336 -0.000001175 -0.000000463 39 1 -0.000000259 -0.000000687 -0.000000529 40 1 -0.000000177 -0.000000350 -0.000000408 41 1 0.000000123 0.000000483 0.000000028 42 1 0.000000320 0.000001132 0.000000398 43 1 0.000000298 0.000000974 0.000000464 44 1 0.000000037 0.000000246 0.000000295 45 1 0.000000052 -0.000000217 0.000000205 46 1 -0.000000067 0.000000363 -0.000000403 47 1 -0.000000046 0.000000458 -0.000000419 48 1 0.000000073 0.000000651 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000643 RMS 0.000000101 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= -2.59D-11 DEPred=-2.38D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.12262117D-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= 2.33368442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 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2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00001 0.00001 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.666142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977256 6.694373 2 9 0 -2.005380 10.811602 2.790463 3 9 0 2.380425 9.362864 -0.051224 4 8 0 1.084754 8.431540 4.468651 5 7 0 1.112905 11.207000 5.095359 6 7 0 2.111502 10.935112 5.962680 7 7 0 2.702809 12.624611 4.577931 8 7 0 -0.487054 7.380681 6.491406 9 7 0 3.763376 4.203117 11.978389 10 6 0 3.037970 11.809902 5.611639 11 6 0 1.483579 12.211740 4.279360 12 6 0 -0.111184 10.438720 5.109417 13 6 0 -0.054421 9.196625 4.176822 14 6 0 -1.350908 8.340590 4.375884 15 6 0 -1.363105 7.114366 3.453562 16 6 0 -1.472198 7.893358 5.806944 17 6 0 -2.182721 7.278572 8.051757 18 6 0 -0.862543 7.032630 7.771372 19 6 0 2.980401 4.686034 11.266884 20 6 0 0.125106 6.437948 8.682744 21 6 0 -0.109180 6.369122 10.064293 22 6 0 0.820817 5.793653 10.914434 23 6 0 2.016789 5.278594 10.393124 24 6 0 2.266421 5.349684 9.015729 25 6 0 1.326844 5.924529 8.174053 26 6 0 0.065207 9.648515 2.725254 27 6 0 1.182086 9.293447 1.967003 28 6 0 1.293239 9.720935 0.652482 29 6 0 0.324963 10.502234 0.040645 30 6 0 -0.793892 10.863890 0.784485 31 6 0 -0.902683 10.436140 2.097899 32 1 0 3.987950 11.865136 6.126201 33 1 0 0.841919 12.607202 3.504360 34 1 0 0.914042 7.995913 5.326342 35 1 0 -2.211647 8.972413 4.139674 36 1 0 -2.732895 7.070640 8.958193 37 1 0 -1.018901 6.784564 10.485369 38 1 0 0.632235 5.747682 11.981603 39 1 0 3.191811 4.952192 8.612742 40 1 0 1.515707 5.973323 7.107553 41 1 0 1.958474 8.684681 2.413066 42 1 0 0.446194 10.817706 -0.989493 43 1 0 -1.583717 11.472962 0.358728 44 1 0 -0.939517 11.090534 4.826700 45 1 0 -0.259690 10.114543 6.140904 46 1 0 -0.479548 6.497710 3.633358 47 1 0 -2.255033 6.509367 3.635959 48 1 0 -1.366243 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918719 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793266 0.000000 5 N 5.441757 3.897766 5.612019 2.845477 0.000000 6 N 5.920247 5.198743 6.221842 3.090988 1.350321 7 N 7.628551 5.352484 5.672037 4.495764 2.192064 8 N 2.556261 5.270057 7.413332 2.768830 4.376018 9 N 9.350309 12.703094 13.162338 9.025006 10.171308 10 C 7.203489 5.864385 6.203900 4.066301 2.082285 11 C 6.599083 4.043518 5.260645 3.805891 1.346386 12 C 4.088016 3.017377 5.830764 2.422731 1.445284 13 C 4.036465 2.887280 4.881853 1.402940 2.499593 14 C 2.847954 3.007955 5.879386 2.439125 3.847639 15 C 3.716405 3.810744 5.599401 2.959285 5.057250 16 C 1.738193 4.230791 7.163818 2.935758 4.262551 17 C 1.715143 6.339950 9.530209 4.984414 5.918952 18 C 2.543650 6.355797 8.782929 4.081284 5.337491 19 C 8.190297 11.585780 12.261006 7.989884 9.170510 20 C 3.983503 7.641125 9.482815 4.759612 6.048879 21 C 4.700520 8.731541 10.839018 6.081961 7.041936 22 C 6.074957 9.958218 11.636894 6.969665 7.953068 23 C 6.765799 10.227046 11.220424 6.775628 8.001833 24 C 6.297189 9.318517 9.916060 5.618726 7.141992 25 C 4.981781 7.998140 8.977047 4.480370 6.117895 26 C 5.265519 2.375785 3.626384 2.357952 3.023895 27 C 6.424480 3.625302 2.348207 2.647754 3.667844 28 C 7.594246 4.079387 1.343649 4.033504 4.688290 29 C 7.840133 3.617693 2.351920 4.946948 5.164075 30 C 6.926085 2.344010 3.609401 4.797783 4.726227 31 C 5.605753 1.355195 4.068102 3.686298 3.693451 32 H 7.985860 6.939530 6.856098 4.792244 3.124366 33 H 6.789760 3.441066 5.053208 4.292433 2.136650 34 H 4.112709 4.783493 5.739081 0.977009 3.225520 35 H 2.843150 2.290312 6.229222 3.356640 4.118174 36 H 2.449580 7.250170 10.609898 6.048346 6.842598 37 H 4.424843 8.740809 11.367622 6.583220 7.290730 38 H 6.772132 10.820229 12.685214 7.990764 8.800884 39 H 7.122528 9.759221 9.755853 5.806809 7.471041 40 H 4.925247 7.378635 7.967736 3.632128 5.621615 41 H 6.562392 4.514239 2.590502 2.247865 3.777800 42 H 8.873685 4.505366 2.595797 5.991067 6.133635 43 H 7.366595 2.555099 4.509434 5.767361 5.456938 44 H 4.157037 2.315195 6.148252 3.360971 2.073205 45 H 3.491406 3.841716 6.773307 2.726988 2.042216 46 H 4.211114 4.652773 5.474002 2.623824 5.181772 47 H 3.465809 4.391629 6.574590 3.942373 5.961595 48 H 4.611165 3.471373 4.882536 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434639 6.429262 0.000000 9 N 9.178083 11.261135 7.633483 0.000000 10 C 1.321678 1.358174 5.728681 9.946100 0.000000 11 C 2.204004 1.321412 5.667069 11.340660 2.086282 12 C 2.432036 3.602660 3.376799 10.053743 3.471245 13 C 3.301946 4.417499 2.973570 10.018740 4.295439 14 C 4.608443 5.901380 2.478528 10.053491 5.729352 15 C 5.741661 6.939645 3.172836 10.364790 6.787844 16 C 4.703129 6.428523 1.304543 8.894709 5.976544 17 C 6.014556 8.032186 2.306601 7.760988 7.330945 18 C 5.229309 7.360710 1.378566 6.863255 6.534584 19 C 8.242605 10.384611 6.487647 1.162970 9.095856 20 C 5.618629 7.859315 2.462813 5.393771 6.839178 21 C 6.527091 8.782858 3.732501 4.832395 7.702777 22 C 7.253988 9.505533 4.877742 3.510052 8.320497 23 C 7.185680 9.394204 5.090325 2.592351 8.158640 24 C 6.367269 8.532822 4.251915 3.511815 7.342856 25 C 5.532793 7.727644 2.870872 4.834555 6.643157 26 C 4.040245 4.387084 4.430797 11.355586 4.673343 27 C 4.418632 4.497355 5.187959 11.523991 4.802106 28 C 5.508356 5.082064 6.537527 12.838383 5.656952 29 C 6.200774 5.544872 7.212196 13.928794 6.332959 30 C 5.938020 5.451356 6.692969 13.799931 6.235344 31 C 4.926542 4.892805 5.367632 12.579617 5.455487 32 H 2.100653 2.150704 6.345815 9.643914 1.081798 33 H 3.232810 2.148435 6.164830 12.287096 3.146260 34 H 3.236931 5.018431 1.923267 8.170296 4.374811 35 H 5.085779 6.138607 3.322420 10.949546 6.146259 36 H 6.882981 8.920772 3.350368 7.716594 8.183088 37 H 6.890659 9.102477 4.073077 5.635881 8.091073 38 H 8.082394 10.314736 5.836246 3.491380 9.116716 39 H 6.632135 8.682444 4.892001 3.495051 7.487220 40 H 5.126895 7.214418 2.524153 5.648955 6.214555 41 H 4.205664 4.556723 4.930911 10.716226 4.600346 42 H 7.149807 6.273231 8.285405 14.930588 7.160775 43 H 6.734107 6.123910 7.453802 14.712532 7.004755 44 H 3.259344 3.960027 4.091329 10.986373 4.117527 45 H 2.515482 4.185657 2.765601 9.230724 3.745521 46 H 5.641791 6.968395 2.991342 9.638833 6.671275 47 H 6.638334 7.928664 3.469656 10.542115 7.746926 48 H 6.090860 6.953590 4.180226 11.327953 6.995645 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386278 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969473 2.523072 1.504214 2.481358 17 C 7.211719 4.789067 4.819099 3.915589 4.673557 18 C 6.672452 4.387709 4.272788 3.671321 4.347496 19 C 10.377967 8.975839 8.934458 8.921989 9.263414 20 C 7.387280 5.369420 5.286384 4.934339 5.478746 21 C 8.374874 6.411897 6.531469 6.147078 6.769748 22 C 9.255015 7.492896 7.598794 7.345469 7.885329 23 C 9.259100 7.685878 7.634349 7.544825 7.934184 24 C 8.374595 6.841824 6.603051 6.599905 6.872064 25 C 7.397447 5.642503 5.347182 5.237728 5.561886 26 C 3.316195 2.517891 1.524981 2.537840 2.998737 27 C 3.735549 3.585940 2.534092 3.623079 3.665549 28 C 4.403928 4.727779 3.809470 4.770806 4.657941 29 C 4.715030 5.087898 4.353907 5.125968 5.096589 30 C 4.383802 4.399079 3.851564 4.424416 4.637554 31 C 3.688601 3.113795 2.564736 3.127531 3.617180 32 H 3.130947 4.457737 5.221282 6.632454 7.638495 33 H 1.081084 2.861281 3.589939 4.875656 5.919118 34 H 4.381066 2.658091 1.923805 2.480358 3.077309 35 H 4.916040 2.739051 2.169165 1.093557 2.154789 36 H 8.130255 5.747209 5.878396 4.951789 5.672672 37 H 8.615752 6.563357 6.822464 6.313260 7.047947 38 H 10.091253 8.353768 8.560450 8.276653 8.864350 39 H 8.625386 7.299661 6.944826 7.075910 7.213834 40 H 6.849639 5.155491 4.630784 4.613399 4.789696 41 H 4.018547 3.824977 2.724825 3.863039 3.818562 42 H 5.548001 6.136042 5.437769 6.176808 6.060448 43 H 5.032440 5.080065 4.700883 5.099363 5.350143 44 H 2.725450 1.091295 2.189207 2.816854 4.227866 45 H 3.301904 1.091380 2.177688 2.730011 4.176170 46 H 6.076292 4.224452 2.785718 2.169521 1.092366 47 H 6.848959 4.712428 3.515193 2.172166 1.093082 48 H 5.880665 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533279 7.373754 28 C 6.128308 8.532099 7.909044 11.868541 8.753721 29 C 6.579227 8.992129 8.556428 12.919286 9.552184 30 C 5.874458 8.221715 7.968679 12.739383 9.100330 31 C 4.532891 6.859822 6.616176 11.498362 7.771876 32 H 6.759450 7.926003 7.041803 8.887141 7.135253 33 H 5.733878 7.630305 7.224156 11.294900 8.086357 34 H 2.436316 4.187172 3.172119 7.107403 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742442 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768500 6.907815 42 H 7.643533 10.058871 9.632878 13.936943 10.622502 43 H 6.519898 8.782620 8.670867 13.633834 9.877281 44 H 3.386232 5.145640 5.014340 9.892388 6.135882 45 H 2.552522 3.923282 3.538368 8.138954 4.486242 46 H 2.767248 4.799249 4.189985 8.574621 5.085810 47 H 2.690992 4.482876 4.394823 9.432143 5.580340 48 H 3.436270 5.707383 5.404078 10.242594 6.527087 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038867 7.930660 6.719317 27 C 8.705467 9.614343 9.370982 8.149453 7.063854 28 C 10.088787 10.997926 10.730239 9.486771 8.425430 29 C 10.851019 11.859843 11.718469 10.529490 9.386771 30 C 10.333760 11.442485 11.463918 10.369443 9.137862 31 C 8.979627 10.112093 10.194820 9.152684 7.889555 32 H 7.905771 8.355885 8.091641 7.332404 6.823929 33 H 9.102250 10.066483 10.126395 9.223663 8.166964 34 H 5.112887 6.007114 5.854243 4.737408 3.545490 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932485 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051274 8.676760 7.403526 6.419219 42 H 11.928308 12.926134 12.755881 11.546296 10.425416 43 H 11.064422 12.225353 12.329759 11.281035 10.016775 44 H 7.100252 8.259312 8.573417 7.796368 6.559632 45 H 5.426215 6.528719 6.830091 6.111443 4.920062 46 H 6.442874 7.429718 7.308377 6.150465 4.920315 47 H 6.778483 7.934059 8.088421 7.122523 5.810867 48 H 7.832885 8.935621 8.935805 7.822508 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645154 5.637853 6.466890 7.232494 7.238952 33 H 3.156598 3.668808 4.082577 4.086007 3.621150 34 H 3.196447 3.611177 4.996445 5.879392 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104267 36 H 7.302352 8.315328 9.603054 10.032397 9.217265 37 H 8.342475 9.148846 10.519217 11.167779 10.526095 38 H 10.060717 10.637998 12.023837 12.856386 12.392936 39 H 8.154362 8.188488 9.471601 10.606725 10.588465 40 H 5.900469 6.128604 7.467398 8.477623 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739519 3.988556 4.927990 4.985110 4.051181 45 H 3.462572 4.491589 5.717455 6.140463 5.434898 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008385 4.727610 5.639640 5.960339 5.406266 48 H 2.666758 3.192204 3.928292 4.235700 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495193 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005953 4.958710 0.000000 35 H 2.832795 7.123843 4.789527 3.483054 0.000000 36 H 7.857474 8.727952 8.554362 5.229400 5.206397 37 H 9.148615 8.359612 9.279021 5.640850 6.817416 38 H 11.046502 9.108776 10.906907 7.030395 8.943288 39 H 9.448902 7.389554 9.498249 5.025225 8.085040 40 H 7.131758 6.464402 7.579270 2.761446 5.629922 41 H 3.369445 5.293527 4.221823 3.170555 4.522596 42 H 3.390731 8.017122 4.853206 6.933338 6.064452 43 H 2.136241 8.028762 4.131005 6.557885 4.576308 44 H 2.806410 5.154478 2.687448 3.641703 2.564518 45 H 4.106428 4.594262 3.791867 2.555338 3.019854 46 H 4.248283 7.414989 6.252104 2.655729 3.062789 47 H 4.428772 8.594207 6.840469 3.887191 2.514400 48 H 3.065552 7.890634 5.742565 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811202 10.096622 7.340884 5.439275 42 H 11.095205 12.250926 13.927997 11.582123 9.496002 43 H 9.728918 11.173582 13.144600 11.552266 9.241163 44 H 6.036969 7.111133 9.066924 8.311512 6.116883 45 H 4.828997 5.526258 7.347025 6.683765 4.608270 46 H 5.810309 6.879188 8.455282 6.376657 4.040551 47 H 5.373039 6.965499 8.863761 7.540642 5.153425 48 H 6.703480 8.112981 9.925164 8.087674 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473489 5.985209 4.530344 0.000000 45 H 4.567443 7.199672 6.085385 1.772528 0.000000 46 H 3.495126 6.394538 6.057683 4.767564 4.406541 47 H 4.897051 6.874098 5.985665 4.912793 4.822182 48 H 3.556630 5.132389 4.544114 4.416968 4.736577 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587610908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000014 0.000007 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000085 -0.000000195 -0.000000092 2 9 -0.000000000 0.000000697 0.000000169 3 9 0.000000172 0.000000915 0.000000284 4 8 -0.000000201 0.000000276 -0.000000078 5 7 0.000000240 0.000000253 0.000000555 6 7 0.000000147 -0.000000625 0.000000556 7 7 -0.000000155 0.000000071 0.000000501 8 7 0.000000021 -0.000000279 -0.000000281 9 7 -0.000000326 -0.000001334 -0.000000558 10 6 -0.000000140 -0.000000115 0.000000732 11 6 0.000000287 0.000000300 0.000000634 12 6 0.000000293 0.000000237 0.000000417 13 6 0.000000201 0.000000160 0.000000242 14 6 -0.000000015 0.000000107 -0.000000026 15 6 -0.000000082 0.000000490 -0.000000311 16 6 -0.000000143 0.000000175 -0.000000258 17 6 -0.000000134 -0.000000299 -0.000000438 18 6 -0.000000197 -0.000000365 -0.000000062 19 6 -0.000000584 -0.000001013 -0.000000808 20 6 -0.000000255 -0.000000507 -0.000000435 21 6 -0.000000248 -0.000000795 -0.000000424 22 6 -0.000000245 -0.000001032 -0.000000467 23 6 -0.000000238 -0.000000987 -0.000000393 24 6 -0.000000265 -0.000000706 -0.000000427 25 6 -0.000000194 -0.000000540 -0.000000440 26 6 0.000000436 0.000000414 0.000000186 27 6 0.000000132 0.000000532 0.000000210 28 6 0.000000239 0.000000838 0.000000091 29 6 0.000000292 0.000000926 0.000000424 30 6 0.000000211 0.000000884 0.000000443 31 6 0.000000268 0.000000703 0.000000015 32 1 0.000000171 -0.000000303 0.000000754 33 1 0.000000324 0.000000287 0.000000879 34 1 0.000000008 0.000000009 -0.000000223 35 1 0.000000168 0.000000279 0.000000058 36 1 -0.000000191 -0.000000492 -0.000000361 37 1 -0.000000253 -0.000000830 -0.000000361 38 1 -0.000000367 -0.000001152 -0.000000499 39 1 -0.000000267 -0.000000662 -0.000000527 40 1 -0.000000153 -0.000000329 -0.000000408 41 1 0.000000113 0.000000456 0.000000151 42 1 0.000000337 0.000001137 0.000000422 43 1 0.000000315 0.000000987 0.000000438 44 1 0.000000230 0.000000078 0.000000529 45 1 0.000000031 0.000000033 0.000000317 46 1 0.000000034 0.000000349 -0.000000371 47 1 0.000000013 0.000000399 -0.000000482 48 1 0.000000056 0.000000566 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001334 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000701 RMS 0.000000108 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= 3.14D-11 DEPred=-2.67D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.29682051D-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= 2.33368363D-03 Quartic linear search produced a step of -0.78735. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 0.00000 3.28471 R2 3.24115 -0.00000 -0.00000 0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 0.00000 2.56095 R4 2.53913 -0.00000 -0.00000 0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 -0.00000 0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 -0.00000 0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 -0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 -0.00000 0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 0.00000 2.56658 R12 2.49711 -0.00000 -0.00000 0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 -0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 -0.00000 0.00000 2.04430 R17 2.04295 -0.00000 -0.00000 0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 -0.00000 0.00000 2.93714 R19 2.06225 -0.00000 -0.00000 0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 -0.00000 0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R27 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R29 2.59242 -0.00000 -0.00000 0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 0.00000 2.04191 R31 2.77712 -0.00000 -0.00000 0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 -0.00000 0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 -0.00000 0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 0.00000 2.65003 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 -0.00000 0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 -0.00000 0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 -0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 -0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 -0.00000 0.00000 -0.00000 2.04994 R42 2.04883 0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 -0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 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 2.61839 -0.00000 -0.00000 0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.469625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694373 2 9 0 -2.005367 10.811608 2.790471 3 9 0 2.380434 9.362862 -0.051218 4 8 0 1.084756 8.431523 4.468650 5 7 0 1.112910 11.207004 5.095345 6 7 0 2.111547 10.935099 5.962615 7 7 0 2.702771 12.624658 4.577902 8 7 0 -0.487056 7.380677 6.491409 9 7 0 3.763367 4.203114 11.978400 10 6 0 3.037987 11.809917 5.611566 11 6 0 1.483535 12.211779 4.279368 12 6 0 -0.111169 10.438708 5.109427 13 6 0 -0.054414 9.196617 4.176827 14 6 0 -1.350906 8.340588 4.375887 15 6 0 -1.363109 7.114366 3.453562 16 6 0 -1.472198 7.893354 5.806947 17 6 0 -2.182726 7.278566 8.051758 18 6 0 -0.862548 7.032624 7.771374 19 6 0 2.980392 4.686031 11.266893 20 6 0 0.125100 6.437942 8.682748 21 6 0 -0.109191 6.369110 10.064296 22 6 0 0.820804 5.793642 10.914439 23 6 0 2.016780 5.278589 10.393132 24 6 0 2.266417 5.349685 9.015739 25 6 0 1.326842 5.924529 8.174061 26 6 0 0.065216 9.648512 2.725260 27 6 0 1.182093 9.293443 1.967008 28 6 0 1.293248 9.720934 0.652488 29 6 0 0.324975 10.502238 0.040654 30 6 0 -0.793879 10.863896 0.784494 31 6 0 -0.902672 10.436143 2.097907 32 1 0 3.987988 11.865146 6.126091 33 1 0 0.841835 12.607259 3.504409 34 1 0 0.914045 7.995898 5.326341 35 1 0 -2.211641 8.972417 4.139678 36 1 0 -2.732902 7.070632 8.958192 37 1 0 -1.018915 6.784548 10.485370 38 1 0 0.632219 5.747667 11.981607 39 1 0 3.191811 4.952198 8.612753 40 1 0 1.515710 5.973327 7.107561 41 1 0 1.958479 8.684673 2.413070 42 1 0 0.446208 10.817713 -0.989484 43 1 0 -1.583701 11.472973 0.358738 44 1 0 -0.939514 11.090515 4.826728 45 1 0 -0.259653 10.114527 6.140916 46 1 0 -0.479552 6.497709 3.633355 47 1 0 -2.255037 6.509369 3.635962 48 1 0 -1.366250 7.421432 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642855 4.246169 4.793264 0.000000 5 N 5.441772 3.897747 5.612004 2.845494 0.000000 6 N 5.920293 5.198724 6.221770 3.090975 1.350321 7 N 7.628563 5.352440 5.672033 4.495808 2.192064 8 N 2.556261 5.270057 7.413335 2.768832 4.376033 9 N 9.350309 12.703091 13.162341 9.025006 10.171324 10 C 7.203526 5.864352 6.203836 4.066315 2.082285 11 C 6.599080 4.043480 5.260678 3.805942 1.346386 12 C 4.088021 3.017383 5.830762 2.422732 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499595 14 C 2.847954 3.007956 5.879388 2.439124 3.847642 15 C 3.716402 3.810745 5.599404 2.959282 5.057253 16 C 1.738193 4.230791 7.163820 2.935759 4.262562 17 C 1.715142 6.339951 9.530212 4.984417 5.918971 18 C 2.543650 6.355797 8.782932 4.081287 5.337510 19 C 8.190297 11.585776 12.261009 7.989884 9.170528 20 C 3.983503 7.641123 9.482818 4.759614 6.048899 21 C 4.700519 8.731540 10.839022 6.081966 7.041961 22 C 6.074956 9.958217 11.636899 6.969669 7.953091 23 C 6.765799 10.227044 11.220427 6.775629 8.001852 24 C 6.297189 9.318513 9.916062 5.618724 7.142006 25 C 4.981781 7.998137 8.977049 4.480367 6.117908 26 C 5.265521 2.375785 3.626384 2.357952 3.023883 27 C 6.424482 3.625302 2.348207 2.647752 3.667833 28 C 7.594248 4.079387 1.343649 4.033502 4.688273 29 C 7.840135 3.617693 2.351920 4.946947 5.164053 30 C 6.926086 2.344010 3.609401 4.797782 4.726204 31 C 5.605754 1.355196 4.068102 3.686298 3.693432 32 H 7.985910 6.939496 6.856005 4.792247 3.124365 33 H 6.789734 3.441022 5.053304 4.292499 2.136650 34 H 4.112713 4.783495 5.739079 0.977009 3.225540 35 H 2.843151 2.290312 6.229222 3.356639 4.118169 36 H 2.449579 7.250171 10.609900 6.048349 6.842618 37 H 4.424842 8.740810 11.367627 6.583227 7.290758 38 H 6.772131 10.820228 12.685219 7.990770 8.800910 39 H 7.122529 9.759217 9.755854 5.806804 7.471050 40 H 4.925248 7.378632 7.967736 3.632121 5.621622 41 H 6.562394 4.514239 2.590502 2.247862 3.777796 42 H 8.873687 4.505366 2.595797 5.991066 6.133611 43 H 7.366596 2.555099 4.509434 5.767361 5.456913 44 H 4.157017 2.315205 6.148267 3.360971 2.073202 45 H 3.491429 3.841734 6.773299 2.726979 2.042218 46 H 4.211115 4.652772 5.474002 2.623816 5.181776 47 H 3.465803 4.391634 6.574596 3.942368 5.961598 48 H 4.611161 3.471374 4.882544 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434669 6.429296 0.000000 9 N 9.178115 11.261200 7.633483 0.000000 10 C 1.321678 1.358174 5.728719 9.946164 0.000000 11 C 2.204004 1.321411 5.667090 11.340699 2.086281 12 C 2.432037 3.602659 3.376792 10.053728 3.471245 13 C 3.301931 4.417509 2.973569 10.018735 4.295434 14 C 4.608446 5.901386 2.478528 10.053491 5.729357 15 C 5.741653 6.939656 3.172839 10.364796 6.787844 16 C 4.703156 6.428541 1.304543 8.894709 5.976571 17 C 6.014611 8.032213 2.306601 7.760989 7.330998 18 C 5.229356 7.360748 1.378566 6.863255 6.534636 19 C 8.242640 10.384675 6.487646 1.162970 9.095921 20 C 5.618676 7.859363 2.462813 5.393771 6.839238 21 C 6.527153 8.782911 3.732501 4.832395 7.702851 22 C 7.254044 9.505592 4.877742 3.510052 8.320572 23 C 7.185720 9.394265 5.090325 2.592351 8.158705 24 C 6.367291 8.532879 4.251915 3.511815 7.342908 25 C 5.532818 7.727695 2.870872 4.834555 6.643206 26 C 4.040204 4.387074 4.430798 11.355584 4.673308 27 C 4.418574 4.497357 5.187961 11.523992 4.802061 28 C 5.508290 5.082050 6.537529 12.838384 5.656891 29 C 6.200713 5.544835 7.212197 13.928793 6.332893 30 C 5.937972 5.451310 6.692970 13.799929 6.235285 31 C 4.926505 4.892769 5.367632 12.579615 5.455443 32 H 2.100652 2.150704 6.345861 9.643999 1.081798 33 H 3.232811 2.148434 6.164843 12.287128 3.146260 34 H 3.236937 5.018478 1.923269 8.170295 4.374840 35 H 5.085782 6.138594 3.322419 10.949544 6.146255 36 H 6.883043 8.920800 3.350368 7.716594 8.183146 37 H 6.890731 9.102527 4.073078 5.635881 8.091152 38 H 8.082458 10.314797 5.836246 3.491381 9.116798 39 H 6.632142 8.682501 4.892001 3.495051 7.487262 40 H 5.126900 7.214464 2.524152 5.648954 6.214588 41 H 4.205605 4.556747 4.930913 10.716227 4.600311 42 H 7.149742 6.273189 8.285407 14.930588 7.160702 43 H 6.734063 6.123852 7.453802 14.712529 7.004694 44 H 3.259351 3.960018 4.091306 10.986345 4.117527 45 H 2.515496 4.185657 2.765592 9.230694 3.745529 46 H 5.641780 6.968417 2.991348 9.638843 6.671278 47 H 6.638333 7.928674 3.469657 10.542119 7.746931 48 H 6.090843 6.953595 4.180229 11.327961 6.995635 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386296 1.554270 0.000000 14 C 4.798905 2.545022 1.566302 0.000000 15 C 5.896520 3.919246 2.563506 1.534423 0.000000 16 C 5.451481 2.969471 2.523073 1.504214 2.481359 17 C 7.211726 4.789066 4.819100 3.915589 4.673557 18 C 6.672471 4.387704 4.272788 3.671321 4.347499 19 C 10.378005 8.975825 8.934454 8.921989 9.263420 20 C 7.387306 5.369411 5.286382 4.934339 5.478750 21 C 8.374900 6.411892 6.531469 6.147079 6.769750 22 C 9.255045 7.492888 7.598793 7.345469 7.885333 23 C 9.259135 7.685866 7.634346 7.544825 7.934189 24 C 8.374631 6.841808 6.603045 6.599905 6.872071 25 C 7.397479 5.642488 5.347177 5.237728 5.561893 26 C 3.316205 2.517891 1.524981 2.537841 2.998739 27 C 3.735580 3.585939 2.534092 3.623081 3.665552 28 C 4.403949 4.727779 3.809470 4.770808 4.657944 29 C 4.715028 5.087900 4.353908 5.125969 5.096592 30 C 4.383781 4.399082 3.851565 4.424417 4.637556 31 C 3.688582 3.113798 2.564737 3.127532 3.617181 32 H 3.130946 4.457737 5.221273 6.632459 7.638492 33 H 1.081084 2.861278 3.589971 4.875661 5.919142 34 H 4.381110 2.658089 1.923804 2.480358 3.077309 35 H 4.916025 2.739052 2.169165 1.093557 2.154789 36 H 8.130260 5.747209 5.878398 4.951789 5.672671 37 H 8.615773 6.563356 6.822467 6.313260 7.047948 38 H 10.091282 8.353762 8.560450 8.276654 8.864353 39 H 8.625425 7.299641 6.944819 7.075910 7.213842 40 H 6.849671 5.155473 4.630776 4.613399 4.789705 41 H 4.018596 3.824974 2.724823 3.863040 3.818565 42 H 5.547996 6.136044 5.437770 6.176809 6.060451 43 H 5.032405 5.080069 4.700884 5.099364 5.350144 44 H 2.725436 1.091295 2.189206 2.816841 4.227857 45 H 3.301898 1.091380 2.177689 2.730022 4.176177 46 H 6.076318 4.224449 2.785715 2.169520 1.092367 47 H 6.848969 4.712429 3.515193 2.172167 1.093082 48 H 5.880678 4.241902 2.830543 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767792 27 C 4.873462 7.239193 6.556106 10.533280 7.373756 28 C 6.128310 8.532101 7.909046 11.868542 8.753723 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874459 8.221716 7.968680 12.739381 9.100330 31 C 4.532892 6.859823 6.616176 11.498360 7.771876 32 H 6.759483 7.926073 7.041870 8.887227 7.135331 33 H 5.733875 7.630290 7.224159 11.294930 8.086370 34 H 2.436319 4.187177 3.172123 7.107402 3.783533 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742440 2.729792 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890208 7.135932 6.276853 9.768502 6.907817 42 H 7.643535 10.058872 9.632880 13.936943 10.622503 43 H 6.519898 8.782621 8.670867 13.633831 9.877280 44 H 3.386210 5.145615 5.014314 9.892361 6.135856 45 H 2.552530 3.923290 3.538362 8.138925 4.486226 46 H 2.767250 4.799252 4.189991 8.574631 5.085818 47 H 2.690991 4.482873 4.394822 9.432147 5.580341 48 H 3.436270 5.707382 5.404081 10.242601 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038866 7.930658 6.719314 27 C 8.705470 9.614346 9.370983 8.149453 7.063854 28 C 10.088790 10.997930 10.730241 9.486771 8.425430 29 C 10.851021 11.859845 11.718470 10.529490 9.386771 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979628 10.112093 10.194819 9.152681 7.889552 32 H 7.905868 8.355986 8.091726 7.332469 6.823988 33 H 9.102256 10.066497 10.126421 9.223696 8.166992 34 H 5.112892 6.007117 5.854243 4.737405 3.545487 35 H 6.804307 8.074510 8.404142 7.546731 6.171444 36 H 2.932484 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257018 9.051278 8.676762 7.403526 6.419219 42 H 11.928310 12.926136 12.755883 11.546296 10.425417 43 H 11.064422 12.225353 12.329757 11.281033 10.016773 44 H 7.100227 8.259286 8.573390 7.796341 6.559605 45 H 5.426205 6.528703 6.830065 6.111412 4.920034 46 H 6.442880 7.429726 7.308387 6.150476 4.920325 47 H 6.778481 7.934059 8.088424 7.122529 5.810872 48 H 7.832888 8.935625 8.935813 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645109 5.637790 6.466807 7.232408 7.238881 33 H 3.156643 3.668891 4.082658 4.086057 3.621162 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104267 36 H 7.302354 8.315331 9.603057 10.032398 9.217266 37 H 8.342478 9.148851 10.519221 11.167782 10.526097 38 H 10.060718 10.638002 12.023841 12.856388 12.392937 39 H 8.154358 8.188486 9.471600 10.606724 10.588463 40 H 5.900465 6.128601 7.467397 8.477622 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988568 4.928006 4.985128 4.051199 45 H 3.462574 4.491583 5.717452 6.140465 5.434906 46 H 3.323999 3.654299 4.734719 5.439763 5.222873 47 H 4.008388 4.727614 5.639645 5.960345 5.406271 48 H 2.666762 3.192211 3.928299 4.235706 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495142 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005977 4.958760 0.000000 35 H 2.832794 7.123841 4.789505 3.483055 0.000000 36 H 7.857475 8.728031 8.554340 5.229405 5.206397 37 H 9.148617 8.359717 9.279018 5.640858 6.817416 38 H 11.046503 9.108886 10.906917 7.030400 8.943288 39 H 9.448898 7.389604 9.498291 5.025220 8.085039 40 H 7.131755 6.464439 7.579305 2.761438 5.629921 41 H 3.369445 5.293471 4.221919 3.170553 4.522596 42 H 3.390731 8.017027 4.853254 6.933337 6.064453 43 H 2.136241 8.028690 4.130990 6.557885 4.576308 44 H 2.806425 5.154480 2.687423 3.641695 2.564504 45 H 4.106438 4.594272 3.791854 2.555326 3.019872 46 H 4.248281 7.414986 6.252143 2.655727 3.062789 47 H 4.428776 8.594211 6.840482 3.887188 2.514403 48 H 3.065554 7.890616 5.742595 3.750287 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212966 8.811207 10.096627 7.340882 5.439273 42 H 11.095207 12.250929 13.927999 11.582122 9.496002 43 H 9.728919 11.173584 13.144600 11.552263 9.241161 44 H 6.036944 7.111110 9.066899 8.311484 6.116856 45 H 4.829006 5.526257 7.347011 6.683728 4.608238 46 H 5.810311 6.879193 8.455289 6.376670 4.040564 47 H 5.373035 6.965494 8.863760 7.540649 5.153434 48 H 6.703478 8.112982 9.925168 8.087685 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473497 5.985229 4.530362 0.000000 45 H 4.567431 7.199675 6.085397 1.772527 0.000000 46 H 3.495125 6.394537 6.057681 4.767554 4.406540 47 H 4.897054 6.874104 5.985670 4.912782 4.822191 48 H 3.556637 5.132395 4.544115 4.416966 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2581932192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-115556.chk" B after Tr= -0.000008 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000007 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2562. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2562. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 2 cycles NFock= 2 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 -0.000000100 -0.000000074 -0.000000251 2 9 0.000000246 0.000000557 0.000000179 3 9 0.000000250 0.000000888 0.000000201 4 8 0.000000098 0.000000240 -0.000000112 5 7 0.000000096 0.000000124 0.000000396 6 7 0.000000238 -0.000000194 0.000000720 7 7 0.000000095 -0.000000088 0.000000871 8 7 -0.000000060 -0.000000219 -0.000000143 9 7 -0.000000501 -0.000001224 -0.000000721 10 6 0.000000052 -0.000000077 0.000000636 11 6 0.000000371 0.000000260 0.000000546 12 6 -0.000000053 0.000000008 0.000000372 13 6 0.000000043 0.000000306 0.000000049 14 6 0.000000040 0.000000300 -0.000000068 15 6 0.000000040 0.000000382 -0.000000319 16 6 -0.000000060 -0.000000006 -0.000000124 17 6 -0.000000122 -0.000000392 -0.000000278 18 6 -0.000000108 -0.000000300 -0.000000398 19 6 0.000000120 -0.000001456 -0.000000120 20 6 -0.000000204 -0.000000583 -0.000000344 21 6 -0.000000284 -0.000000754 -0.000000498 22 6 -0.000000622 -0.000000847 -0.000000370 23 6 -0.000000480 -0.000000826 -0.000000696 24 6 -0.000000214 -0.000000678 -0.000000815 25 6 -0.000000324 -0.000000475 -0.000000441 26 6 0.000000195 0.000000443 0.000000192 27 6 0.000000162 0.000000560 0.000000189 28 6 0.000000259 0.000000760 0.000000319 29 6 0.000000265 0.000000977 0.000000316 30 6 0.000000249 0.000000890 0.000000352 31 6 0.000000032 0.000000762 0.000000421 32 1 0.000000087 -0.000000292 0.000000714 33 1 0.000000234 0.000000292 0.000000726 34 1 -0.000000021 -0.000000051 -0.000000041 35 1 0.000000043 0.000000294 0.000000017 36 1 -0.000000184 -0.000000477 -0.000000381 37 1 -0.000000229 -0.000000848 -0.000000346 38 1 -0.000000319 -0.000001187 -0.000000404 39 1 -0.000000190 -0.000000708 -0.000000514 40 1 -0.000000151 -0.000000344 -0.000000389 41 1 0.000000126 0.000000456 0.000000082 42 1 0.000000328 0.000001135 0.000000398 43 1 0.000000306 0.000000985 0.000000445 44 1 0.000000190 0.000000226 0.000000422 45 1 0.000000047 -0.000000169 0.000000289 46 1 -0.000000023 0.000000351 -0.000000372 47 1 -0.000000029 0.000000446 -0.000000450 48 1 0.000000070 0.000000625 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001456 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000609 RMS 0.000000064 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= -7.28D-12 DEPred=-2.47D-11 R= 2.95D-01 Trust test= 2.95D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.99519451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 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2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.630262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964433 7.977243 6.694369 2 9 0 -2.005378 10.811609 2.790464 3 9 0 2.380426 9.362865 -0.051221 4 8 0 1.084750 8.431531 4.468647 5 7 0 1.112909 11.206992 5.095360 6 7 0 2.111512 10.935097 5.962672 7 7 0 2.702811 12.624603 4.577929 8 7 0 -0.487058 7.380679 6.491404 9 7 0 3.763385 4.203141 11.978394 10 6 0 3.037979 11.809888 5.611629 11 6 0 1.483579 12.211736 4.279364 12 6 0 -0.111181 10.438713 5.109423 13 6 0 -0.054423 9.196621 4.176823 14 6 0 -1.350913 8.340589 4.375883 15 6 0 -1.363113 7.114367 3.453558 16 6 0 -1.472203 7.893353 5.806942 17 6 0 -2.182727 7.278561 8.051754 18 6 0 -0.862547 7.032625 7.771369 19 6 0 2.980407 4.686052 11.266887 20 6 0 0.125104 6.437948 8.682742 21 6 0 -0.109185 6.369118 10.064291 22 6 0 0.820814 5.793655 10.914434 23 6 0 2.016792 5.278606 10.393126 24 6 0 2.266426 5.349699 9.015731 25 6 0 1.326846 5.924538 8.174054 26 6 0 0.065206 9.648516 2.725255 27 6 0 1.182084 9.293446 1.967005 28 6 0 1.293240 9.720937 0.652485 29 6 0 0.324967 10.502241 0.040649 30 6 0 -0.793887 10.863900 0.784489 31 6 0 -0.902682 10.436146 2.097902 32 1 0 3.987962 11.865118 6.126185 33 1 0 0.841913 12.607203 3.504370 34 1 0 0.914039 7.995904 5.326338 35 1 0 -2.211650 8.972415 4.139676 36 1 0 -2.732901 7.070625 8.958188 37 1 0 -1.018909 6.784554 10.485366 38 1 0 0.632231 5.747682 11.981603 39 1 0 3.191820 4.952215 8.612745 40 1 0 1.515712 5.973335 7.107554 41 1 0 1.958470 8.684676 2.413067 42 1 0 0.446202 10.817716 -0.989488 43 1 0 -1.583709 11.472976 0.358732 44 1 0 -0.939514 11.090529 4.826711 45 1 0 -0.259682 10.114533 6.140909 46 1 0 -0.479556 6.497710 3.633352 47 1 0 -2.255042 6.509370 3.635954 48 1 0 -1.366252 7.421434 2.404881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441767 3.897767 5.612013 2.845478 0.000000 6 N 5.920261 5.198744 6.221827 3.090986 1.350321 7 N 7.628560 5.352478 5.672027 4.495767 2.192064 8 N 2.556261 5.270061 7.413330 2.768830 4.376015 9 N 9.350310 12.703092 13.162331 9.025003 10.171289 10 C 7.203502 5.864383 6.203884 4.066301 2.082285 11 C 6.599090 4.043513 5.260643 3.805895 1.346386 12 C 4.088023 3.017384 5.830763 2.422730 1.445284 13 C 4.036468 2.887283 4.881852 1.402940 2.499593 14 C 2.847954 3.007960 5.879387 2.439125 3.847640 15 C 3.716401 3.810747 5.599401 2.959284 5.057250 16 C 1.738193 4.230796 7.163818 2.935758 4.262553 17 C 1.715143 6.339957 9.530209 4.984416 5.918957 18 C 2.543650 6.355801 8.782927 4.081284 5.337490 19 C 8.190298 11.585778 12.261000 7.989881 9.170494 20 C 3.983503 7.641127 9.482812 4.759611 6.048873 21 C 4.700519 8.731543 10.839016 6.081962 7.041933 22 C 6.074957 9.958218 11.636890 6.969664 7.953060 23 C 6.765800 10.227045 11.220418 6.775625 8.001819 24 C 6.297189 9.318515 9.916053 5.618721 7.141974 25 C 4.981781 7.998139 8.977041 4.480365 6.117880 26 C 5.265522 2.375785 3.626384 2.357951 3.023892 27 C 6.424481 3.625302 2.348207 2.647751 3.667840 28 C 7.594248 4.079387 1.343649 4.033500 4.688285 29 C 7.840137 3.617692 2.351920 4.946945 5.164070 30 C 6.926091 2.344009 3.609401 4.797782 4.726223 31 C 5.605759 1.355195 4.068102 3.686298 3.693449 32 H 7.985875 6.939528 6.856076 4.792243 3.124366 33 H 6.789763 3.441059 5.053215 4.292438 2.136650 34 H 4.112712 4.783497 5.739077 0.977009 3.225521 35 H 2.843150 2.290318 6.229224 3.356640 4.118175 36 H 2.449580 7.250177 10.609897 6.048348 6.842604 37 H 4.424842 8.740813 11.367621 6.583223 7.290732 38 H 6.772132 10.820230 12.685210 7.990765 8.800878 39 H 7.122529 9.759218 9.755844 5.806802 7.471019 40 H 4.925248 7.378634 7.967729 3.632120 5.621597 41 H 6.562391 4.514240 2.590502 2.247860 3.777796 42 H 8.873690 4.505365 2.595797 5.991064 6.133629 43 H 7.366603 2.555099 4.509434 5.767361 5.456934 44 H 4.157041 2.315203 6.148256 3.360971 2.073204 45 H 3.491419 3.841726 6.773304 2.726986 2.042216 46 H 4.211111 4.652775 5.474001 2.623821 5.181771 47 H 3.465802 4.391634 6.574592 3.942371 5.961595 48 H 4.611161 3.471375 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434638 6.429261 0.000000 9 N 9.178062 11.261116 7.633484 0.000000 10 C 1.321677 1.358173 5.728681 9.946080 0.000000 11 C 2.204004 1.321411 5.667067 11.340643 2.086282 12 C 2.432035 3.602659 3.376793 10.053725 3.471245 13 C 3.301944 4.417498 2.973568 10.018734 4.295438 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741659 6.939643 3.172839 10.364799 6.787842 16 C 4.703134 6.428526 1.304543 8.894710 5.976548 17 C 6.014566 8.032192 2.306601 7.760990 7.330955 18 C 5.229312 7.360711 1.378566 6.863256 6.534587 19 C 8.242587 10.384595 6.487647 1.162970 9.095839 20 C 5.618625 7.859311 2.462813 5.393772 6.839175 21 C 6.527092 8.782858 3.732501 4.832396 7.702779 22 C 7.253983 9.505528 4.877742 3.510053 8.320493 23 C 7.185665 9.394191 5.090325 2.592352 8.158626 24 C 6.367247 8.532804 4.251915 3.511816 7.342836 25 C 5.532776 7.727631 2.870872 4.834556 6.643143 26 C 4.040238 4.387078 4.430797 11.355581 4.673335 27 C 4.418621 4.497349 5.187958 11.523985 4.802095 28 C 5.508343 5.082054 6.537526 12.838376 5.656938 29 C 6.200763 5.544859 7.212196 13.928788 6.332945 30 C 5.938012 5.451345 6.692970 13.799925 6.235332 31 C 4.926537 4.892796 5.367633 12.579613 5.455479 32 H 2.100652 2.150704 6.345816 9.643893 1.081798 33 H 3.232811 2.148435 6.164827 12.287080 3.146260 34 H 3.236930 5.018434 1.923267 8.170293 4.374813 35 H 5.085781 6.138606 3.322419 10.949544 6.146260 36 H 6.882993 8.920780 3.350368 7.716596 8.183100 37 H 6.890667 9.102482 4.073077 5.635882 8.091083 38 H 8.082392 10.314734 5.836246 3.491381 9.116717 39 H 6.632106 8.682420 4.892001 3.495052 7.487192 40 H 5.126872 7.214401 2.524152 5.648956 6.214535 41 H 4.205652 4.556720 4.930908 10.716219 4.600336 42 H 7.149795 6.273217 8.285406 14.930582 7.160759 43 H 6.734101 6.123897 7.453804 14.712527 7.004744 44 H 3.259345 3.960026 4.091321 10.986353 4.117526 45 H 2.515483 4.185657 2.765593 9.230702 3.745521 46 H 5.641788 6.968394 2.991347 9.638845 6.671272 47 H 6.638333 7.928663 3.469660 10.542128 7.746926 48 H 6.090857 6.953587 4.180229 11.327962 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386278 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523073 1.504214 2.481358 17 C 7.211722 4.789068 4.819100 3.915589 4.673557 18 C 6.672451 4.387704 4.272787 3.671321 4.347499 19 C 10.377952 8.975823 8.934453 8.921990 9.263423 20 C 7.387275 5.369410 5.286381 4.934339 5.478751 21 C 8.374871 6.411889 6.531467 6.147078 6.769751 22 C 9.255008 7.492885 7.598791 7.345469 7.885334 23 C 9.259087 7.685864 7.634344 7.544825 7.934191 24 C 8.374579 6.841807 6.603044 6.599905 6.872073 25 C 7.397435 5.642488 5.347176 5.237728 5.561894 26 C 3.316192 2.517891 1.524981 2.537841 2.998738 27 C 3.735548 3.585939 2.534092 3.623080 3.665549 28 C 4.403925 4.727779 3.809470 4.770807 4.657942 29 C 4.715024 5.087900 4.353907 5.125970 5.096592 30 C 4.383795 4.399082 3.851565 4.424420 4.637557 31 C 3.688595 3.113798 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221280 6.632454 7.638493 33 H 1.081084 2.861281 3.589941 4.875655 5.919118 34 H 4.381069 2.658090 1.923805 2.480358 3.077309 35 H 4.916038 2.739053 2.169165 1.093557 2.154789 36 H 8.130260 5.747210 5.878398 4.951789 5.672671 37 H 8.615753 6.563354 6.822464 6.313259 7.047949 38 H 10.091247 8.353759 8.560448 8.276653 8.864354 39 H 8.625366 7.299641 6.944818 7.075910 7.213844 40 H 6.849624 5.155474 4.630776 4.613400 4.789706 41 H 4.018549 3.824975 2.724823 3.863037 3.818560 42 H 5.547995 6.136043 5.437770 6.176811 6.060451 43 H 5.032432 5.080068 4.700885 5.099367 5.350147 44 H 2.725449 1.091295 2.189207 2.816854 4.227866 45 H 3.301904 1.091380 2.177689 2.730015 4.176172 46 H 6.076292 4.224452 2.785717 2.169520 1.092367 47 H 6.848959 4.712429 3.515193 2.172167 1.093082 48 H 5.880664 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718135 1.402963 22 C 5.979392 4.406942 3.774600 2.452519 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801423 24 C 5.544713 4.944160 3.764458 2.453141 2.424959 25 C 4.161025 3.763700 2.486656 3.719372 1.402333 26 C 3.865361 6.248318 5.759069 10.299705 6.767790 27 C 4.873460 7.239191 6.556102 10.533274 7.373751 28 C 6.128309 8.532099 7.909043 11.868535 8.753719 29 C 6.579229 8.992132 8.556428 12.919281 9.552183 30 C 5.874461 8.221719 7.968681 12.739378 9.100330 31 C 4.532895 6.859826 6.616177 11.498359 7.771876 32 H 6.759455 7.926015 7.041808 8.887124 7.135253 33 H 5.733877 7.630306 7.224153 11.294886 8.086350 34 H 2.436318 4.187174 3.172120 7.107400 3.783530 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648818 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675819 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890204 7.135927 6.276847 9.768494 6.907811 42 H 7.643536 10.058873 9.632879 13.936937 10.622500 43 H 6.519902 8.782626 8.670870 13.633830 9.877281 44 H 3.386229 5.145637 5.014332 9.892369 6.135870 45 H 2.552525 3.923285 3.538362 8.138933 4.486230 46 H 2.767248 4.799249 4.189989 8.574632 5.085817 47 H 2.690992 4.482875 4.394826 9.432155 5.580346 48 H 3.436270 5.707382 5.404080 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401638 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082595 9.038863 7.930654 6.719312 27 C 8.705465 9.614340 9.370976 8.149447 7.063849 28 C 10.088785 10.997923 10.730234 9.486764 8.425424 29 C 10.851018 11.859841 11.718464 10.529484 9.386767 30 C 10.333760 11.442483 11.463914 10.369439 9.137859 31 C 8.979628 10.112092 10.194817 9.152680 7.889552 32 H 7.905777 8.355885 8.091628 7.332383 6.823914 33 H 9.102244 10.066475 10.126383 9.223648 8.166953 34 H 5.112888 6.007113 5.854240 4.737402 3.545484 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932484 4.252816 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409907 2.158004 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257011 9.051270 8.676754 7.403518 6.419212 42 H 11.928307 12.926131 12.755877 11.546291 10.425413 43 H 11.064423 12.225352 12.329756 11.281032 10.016773 44 H 7.100240 8.259297 8.573399 7.796350 6.559616 45 H 5.426206 6.528705 6.830071 6.111421 4.920042 46 H 6.442879 7.429725 7.308387 6.150476 4.920325 47 H 6.778487 7.934066 8.088431 7.122535 5.810878 48 H 7.832889 8.935626 8.935813 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645145 5.637839 6.466871 7.232475 7.238938 33 H 3.156600 3.668814 4.082582 4.086008 3.621146 34 H 3.196447 3.611174 4.996442 5.879390 5.636559 35 H 2.764376 4.042399 5.000504 5.057353 4.104272 36 H 7.302354 8.315328 9.603055 10.032400 9.217270 37 H 8.342475 9.148846 10.519217 11.167780 10.526096 38 H 10.060715 10.637996 12.023834 12.856384 12.392935 39 H 8.154355 8.188480 9.471592 10.606718 10.588459 40 H 5.900463 6.128597 7.467392 8.477618 8.320638 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739522 3.988560 4.927995 4.985116 4.051189 45 H 3.462574 4.491587 5.717454 6.140464 5.434902 46 H 3.324001 3.654299 4.734719 5.439764 5.222876 47 H 4.008386 4.727611 5.639642 5.960343 5.406270 48 H 2.666759 3.192206 3.928295 4.235704 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495184 0.000000 33 H 3.120136 4.161998 0.000000 34 H 4.435995 5.005954 4.958713 0.000000 35 H 2.832799 7.123843 4.789525 3.483055 0.000000 36 H 7.857478 8.727967 8.554362 5.229403 5.206397 37 H 9.148617 8.359626 9.279019 5.640853 6.817415 38 H 11.046501 9.108780 10.906899 7.030396 8.943287 39 H 9.448896 7.389523 9.498231 5.025218 8.085039 40 H 7.131755 6.464380 7.579257 2.761437 5.629921 41 H 3.369445 5.293514 4.221831 3.170550 4.522596 42 H 3.390731 8.017101 4.853207 6.933336 6.064457 43 H 2.136241 8.028748 4.130999 6.557886 4.576314 44 H 2.806417 5.154478 2.687446 3.641701 2.564519 45 H 4.106433 4.594262 3.791866 2.555335 3.019859 46 H 4.248284 7.414985 6.252105 2.655729 3.062789 47 H 4.428776 8.594206 6.840469 3.887191 2.514400 48 H 3.065554 7.890629 5.742566 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212961 8.811200 10.096619 7.340874 5.439266 42 H 11.095208 12.250927 13.927995 11.582116 9.495998 43 H 9.728924 11.173585 13.144599 11.552261 9.241161 44 H 6.036967 7.111125 9.066911 8.311491 6.116867 45 H 4.829001 5.526255 7.347013 6.683740 4.608248 46 H 5.810308 6.879192 8.455289 6.376670 4.040563 47 H 5.373037 6.965500 8.863767 7.540656 5.153438 48 H 6.703479 8.112983 9.925168 8.087684 5.702441 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985216 4.530352 0.000000 45 H 4.567439 7.199674 6.085391 1.772528 0.000000 46 H 3.495123 6.394539 6.057685 4.767563 4.406541 47 H 4.897049 6.874102 5.985671 4.912793 4.822185 48 H 3.556630 5.132393 4.544117 4.416970 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2589697350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000004 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2576. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2873 885. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2576. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000041 -0.000000117 -0.000000111 2 9 0.000000068 0.000000622 0.000000434 3 9 0.000000183 0.000000899 0.000000277 4 8 -0.000000096 0.000000119 0.000000112 5 7 0.000000210 0.000000116 0.000000572 6 7 -0.000000077 -0.000000356 0.000000396 7 7 0.000000034 0.000000254 0.000000516 8 7 -0.000000065 -0.000000124 -0.000000310 9 7 -0.000000326 -0.000001367 -0.000000550 10 6 0.000000091 -0.000000210 0.000000746 11 6 0.000000158 0.000000067 0.000000836 12 6 0.000000284 0.000000195 0.000000281 13 6 0.000000166 0.000000136 0.000000245 14 6 0.000000065 0.000000135 -0.000000057 15 6 -0.000000056 0.000000493 -0.000000323 16 6 -0.000000032 0.000000117 -0.000000297 17 6 -0.000000131 -0.000000302 -0.000000392 18 6 -0.000000228 -0.000000440 -0.000000090 19 6 -0.000000806 -0.000000837 -0.000001014 20 6 -0.000000222 -0.000000517 -0.000000406 21 6 -0.000000202 -0.000000817 -0.000000403 22 6 -0.000000045 -0.000001109 -0.000000529 23 6 -0.000000213 -0.000001022 -0.000000353 24 6 -0.000000289 -0.000000730 -0.000000230 25 6 -0.000000145 -0.000000560 -0.000000381 26 6 0.000000112 0.000000523 0.000000169 27 6 0.000000182 0.000000578 0.000000119 28 6 0.000000153 0.000000907 0.000000078 29 6 0.000000285 0.000000923 0.000000446 30 6 0.000000325 0.000000833 0.000000404 31 6 0.000000395 0.000000558 0.000000003 32 1 0.000000205 -0.000000257 0.000000764 33 1 0.000000320 0.000000315 0.000000859 34 1 -0.000000031 0.000000074 -0.000000195 35 1 0.000000115 0.000000364 -0.000000008 36 1 -0.000000191 -0.000000509 -0.000000356 37 1 -0.000000274 -0.000000822 -0.000000358 38 1 -0.000000368 -0.000001153 -0.000000543 39 1 -0.000000315 -0.000000653 -0.000000519 40 1 -0.000000162 -0.000000341 -0.000000420 41 1 0.000000101 0.000000482 0.000000126 42 1 0.000000331 0.000001128 0.000000442 43 1 0.000000317 0.000000971 0.000000462 44 1 0.000000131 0.000000114 0.000000457 45 1 0.000000008 -0.000000012 0.000000226 46 1 0.000000007 0.000000354 -0.000000384 47 1 0.000000001 0.000000405 -0.000000472 48 1 0.000000067 0.000000574 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000068 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= -1.59D-11 DEPred=-1.63D-11 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.14240378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 -0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 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D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.602263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977249 6.694372 2 9 0 -2.005369 10.811609 2.790470 3 9 0 2.380432 9.362865 -0.051219 4 8 0 1.084756 8.431522 4.468646 5 7 0 1.112911 11.207001 5.095347 6 7 0 2.111549 10.935093 5.962615 7 7 0 2.702773 12.624653 4.577904 8 7 0 -0.487056 7.380676 6.491409 9 7 0 3.763367 4.203120 11.978403 10 6 0 3.037990 11.809910 5.611567 11 6 0 1.483536 12.211776 4.279371 12 6 0 -0.111169 10.438707 5.109428 13 6 0 -0.054415 9.196617 4.176826 14 6 0 -1.350907 8.340587 4.375886 15 6 0 -1.363108 7.114365 3.453561 16 6 0 -1.472198 7.893353 5.806946 17 6 0 -2.182726 7.278564 8.051757 18 6 0 -0.862548 7.032623 7.771374 19 6 0 2.980392 4.686035 11.266895 20 6 0 0.125100 6.437943 8.682748 21 6 0 -0.109192 6.369111 10.064296 22 6 0 0.820804 5.793644 10.914439 23 6 0 2.016781 5.278593 10.393134 24 6 0 2.266419 5.349689 9.015740 25 6 0 1.326843 5.924531 8.174061 26 6 0 0.065214 9.648514 2.725259 27 6 0 1.182091 9.293444 1.967007 28 6 0 1.293246 9.720937 0.652487 29 6 0 0.324974 10.502241 0.040653 30 6 0 -0.793880 10.863899 0.784494 31 6 0 -0.902674 10.436145 2.097906 32 1 0 3.987991 11.865137 6.126090 33 1 0 0.841837 12.607259 3.504414 34 1 0 0.914045 7.995896 5.326338 35 1 0 -2.211642 8.972415 4.139678 36 1 0 -2.732902 7.070631 8.958191 37 1 0 -1.018916 6.784548 10.485369 38 1 0 0.632217 5.747669 11.981607 39 1 0 3.191813 4.952203 8.612756 40 1 0 1.515711 5.973329 7.107562 41 1 0 1.958477 8.684674 2.413068 42 1 0 0.446207 10.817717 -0.989484 43 1 0 -1.583702 11.472976 0.358739 44 1 0 -0.939512 11.090515 4.826730 45 1 0 -0.259653 10.114524 6.140917 46 1 0 -0.479552 6.497708 3.633355 47 1 0 -2.255037 6.509368 3.635959 48 1 0 -1.366248 7.421431 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246170 4.793262 0.000000 5 N 5.441771 3.897751 5.612004 2.845492 0.000000 6 N 5.920292 5.198727 6.221769 3.090973 1.350321 7 N 7.628563 5.352443 5.672032 4.495805 2.192064 8 N 2.556261 5.270059 7.413335 2.768833 4.376031 9 N 9.350309 12.703093 13.162343 9.025009 10.171319 10 C 7.203525 5.864355 6.203834 4.066312 2.082285 11 C 6.599079 4.043483 5.260677 3.805939 1.346386 12 C 4.088020 3.017386 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499595 14 C 2.847954 3.007959 5.879388 2.439124 3.847642 15 C 3.716402 3.810748 5.599404 2.959280 5.057252 16 C 1.738193 4.230794 7.163820 2.935759 4.262560 17 C 1.715142 6.339953 9.530212 4.984419 5.918969 18 C 2.543650 6.355799 8.782933 4.081289 5.337507 19 C 8.190297 11.585778 12.261011 7.989887 9.170522 20 C 3.983503 7.641125 9.482819 4.759616 6.048895 21 C 4.700518 8.731542 10.839023 6.081968 7.041957 22 C 6.074956 9.958218 11.636900 6.969671 7.953087 23 C 6.765799 10.227045 11.220429 6.775632 8.001846 24 C 6.297189 9.318516 9.916064 5.618726 7.142000 25 C 4.981781 7.998139 8.977050 4.480370 6.117903 26 C 5.265522 2.375786 3.626384 2.357951 3.023883 27 C 6.424482 3.625302 2.348207 2.647751 3.667833 28 C 7.594248 4.079387 1.343648 4.033501 4.688274 29 C 7.840135 3.617692 2.351920 4.946946 5.164055 30 C 6.926087 2.344009 3.609401 4.797782 4.726206 31 C 5.605756 1.355196 4.068102 3.686298 3.693434 32 H 7.985910 6.939499 6.856002 4.792244 3.124365 33 H 6.789733 3.441025 5.053305 4.292497 2.136650 34 H 4.112715 4.783497 5.739077 0.977009 3.225538 35 H 2.843150 2.290316 6.229222 3.356639 4.118170 36 H 2.449579 7.250173 10.609901 6.048351 6.842616 37 H 4.424841 8.740811 11.367628 6.583229 7.290755 38 H 6.772131 10.820229 12.685220 7.990772 8.800906 39 H 7.122529 9.759219 9.755857 5.806806 7.471044 40 H 4.925249 7.378635 7.967738 3.632122 5.621617 41 H 6.562393 4.514240 2.590502 2.247860 3.777795 42 H 8.873688 4.505365 2.595797 5.991065 6.133613 43 H 7.366598 2.555098 4.509434 5.767361 5.456915 44 H 4.157017 2.315209 6.148268 3.360971 2.073202 45 H 3.491428 3.841737 6.773300 2.726980 2.042218 46 H 4.211114 4.652776 5.474003 2.623815 5.181776 47 H 3.465804 4.391636 6.574595 3.942368 5.961598 48 H 4.611162 3.471378 4.882542 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434665 6.429293 0.000000 9 N 9.178108 11.261193 7.633483 0.000000 10 C 1.321678 1.358174 5.728715 9.946156 0.000000 11 C 2.204004 1.321411 5.667088 11.340693 2.086281 12 C 2.432036 3.602658 3.376790 10.053725 3.471245 13 C 3.301930 4.417508 2.973569 10.018736 4.295433 14 C 4.608445 5.901385 2.478528 10.053491 5.729355 15 C 5.741651 6.939655 3.172839 10.364798 6.787841 16 C 4.703154 6.428540 1.304543 8.894709 5.976569 17 C 6.014608 8.032211 2.306601 7.760988 7.330995 18 C 5.229352 7.360744 1.378566 6.863255 6.534632 19 C 8.242633 10.384668 6.487646 1.162970 9.095913 20 C 5.618670 7.859358 2.462813 5.393771 6.839232 21 C 6.527148 8.782906 3.732501 4.832395 7.702846 22 C 7.254039 9.505586 4.877742 3.510052 8.320566 23 C 7.185713 9.394258 5.090325 2.592351 8.158698 24 C 6.367283 8.532871 4.251915 3.511815 7.342899 25 C 5.532810 7.727688 2.870872 4.834555 6.643198 26 C 4.040204 4.387074 4.430799 11.355586 4.673308 27 C 4.418573 4.497356 5.187962 11.523994 4.802060 28 C 5.508290 5.082050 6.537530 12.838386 5.656890 29 C 6.200714 5.544836 7.212199 13.928796 6.332893 30 C 5.937973 5.451311 6.692971 13.799930 6.235286 31 C 4.926506 4.892770 5.367634 12.579616 5.455444 32 H 2.100652 2.150704 6.345857 9.643989 1.081798 33 H 3.232811 2.148434 6.164841 12.287123 3.146260 34 H 3.236934 5.018474 1.923271 8.170298 4.374836 35 H 5.085782 6.138595 3.322419 10.949544 6.146256 36 H 6.883040 8.920798 3.350368 7.716594 8.183144 37 H 6.890728 9.102523 4.073077 5.635881 8.091149 38 H 8.082453 10.314792 5.836246 3.491381 9.116793 39 H 6.632133 8.682493 4.892001 3.495050 7.487252 40 H 5.126892 7.214457 2.524153 5.648954 6.214580 41 H 4.205603 4.556745 4.930913 10.716230 4.600308 42 H 7.149743 6.273190 8.285408 14.930590 7.160702 43 H 6.734065 6.123854 7.453804 14.712531 7.004696 44 H 3.259351 3.960017 4.091305 10.986342 4.117526 45 H 2.515496 4.185656 2.765589 9.230690 3.745529 46 H 5.641776 6.968416 2.991348 9.638844 6.671275 47 H 6.638332 7.928673 3.469658 10.542122 7.746929 48 H 6.090840 6.953593 4.180229 11.327962 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386295 1.554270 0.000000 14 C 4.798905 2.545022 1.566302 0.000000 15 C 5.896520 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673557 18 C 6.672468 4.387702 4.272789 3.671321 4.347499 19 C 10.377999 8.975822 8.934455 8.921990 9.263421 20 C 7.387302 5.369408 5.286382 4.934339 5.478750 21 C 8.374896 6.411889 6.531469 6.147078 6.769750 22 C 9.255041 7.492885 7.598794 7.345469 7.885333 23 C 9.259130 7.685863 7.634347 7.544826 7.934191 24 C 8.374625 6.841805 6.603046 6.599906 6.872073 25 C 7.397474 5.642485 5.347178 5.237729 5.561894 26 C 3.316205 2.517892 1.524982 2.537842 2.998739 27 C 3.735580 3.585939 2.534092 3.623081 3.665552 28 C 4.403950 4.727779 3.809470 4.770808 4.657945 29 C 4.715029 5.087901 4.353908 5.125970 5.096594 30 C 4.383784 4.399084 3.851565 4.424419 4.637558 31 C 3.688584 3.113800 2.564738 3.127534 3.617184 32 H 3.130946 4.457736 5.221271 6.632457 7.638489 33 H 1.081084 2.861278 3.589970 4.875661 5.919143 34 H 4.381108 2.658088 1.923804 2.480358 3.077307 35 H 4.916026 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747207 5.878398 4.951789 5.672671 37 H 8.615770 6.563354 6.822467 6.313260 7.047948 38 H 10.091278 8.353760 8.560451 8.276654 8.864353 39 H 8.625419 7.299638 6.944820 7.075911 7.213844 40 H 6.849666 5.155470 4.630777 4.613400 4.789707 41 H 4.018595 3.824973 2.724823 3.863039 3.818563 42 H 5.547998 6.136045 5.437770 6.176811 6.060453 43 H 5.032408 5.080071 4.700885 5.099366 5.350148 44 H 2.725435 1.091295 2.189206 2.816843 4.227859 45 H 3.301898 1.091380 2.177689 2.730022 4.176176 46 H 6.076317 4.224449 2.785716 2.169520 1.092367 47 H 6.848969 4.712429 3.515193 2.172167 1.093082 48 H 5.880678 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299709 6.767793 27 C 4.873462 7.239193 6.556107 10.533282 7.373757 28 C 6.128310 8.532101 7.909047 11.868545 8.753725 29 C 6.579229 8.992132 8.556430 12.919288 9.552187 30 C 5.874460 8.221717 7.968681 12.739383 9.100331 31 C 4.532893 6.859824 6.616177 11.498362 7.771877 32 H 6.759481 7.926070 7.041866 8.887217 7.135324 33 H 5.733874 7.630288 7.224156 11.294925 8.086366 34 H 2.436320 4.187179 3.172125 7.107404 3.783536 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890207 7.135931 6.276853 9.768504 6.907818 42 H 7.643536 10.058873 9.632881 13.936945 10.622504 43 H 6.519900 8.782622 8.670869 13.633833 9.877282 44 H 3.386210 5.145614 5.014313 9.892357 6.135853 45 H 2.552529 3.923288 3.538359 8.138921 4.486222 46 H 2.767250 4.799252 4.189991 8.574632 5.085818 47 H 2.690992 4.482874 4.394824 9.432150 5.580344 48 H 3.436271 5.707382 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082600 9.038868 7.930659 6.719316 27 C 8.705471 9.614348 9.370985 8.149455 7.063856 28 C 10.088791 10.997931 10.730243 9.486773 8.425432 29 C 10.851022 11.859847 11.718472 10.529492 9.386773 30 C 10.333762 11.442486 11.463918 10.369444 9.137863 31 C 8.979629 10.112094 10.194820 9.152683 7.889554 32 H 7.905863 8.355979 8.091718 7.332459 6.823980 33 H 9.102252 10.066492 10.126416 9.223691 8.166988 34 H 5.112895 6.007120 5.854246 4.737407 3.545489 35 H 6.804306 8.074510 8.404141 7.546732 6.171444 36 H 2.932483 4.252814 5.275410 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051280 8.676764 7.403528 6.419221 42 H 11.928311 12.926137 12.755884 11.546299 10.425419 43 H 11.064423 12.225354 12.329759 11.281035 10.016775 44 H 7.100224 8.259283 8.573387 7.796338 6.559602 45 H 5.426201 6.528699 6.830061 6.111408 4.920030 46 H 6.442880 7.429726 7.308388 6.150478 4.920326 47 H 6.778483 7.934062 8.088427 7.122532 5.810875 48 H 7.832889 8.935626 8.935814 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645109 5.637788 6.466805 7.232408 7.238882 33 H 3.156643 3.668891 4.082660 4.086060 3.621165 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302354 8.315331 9.603057 10.032399 9.217267 37 H 8.342478 9.148851 10.519222 11.167783 10.526097 38 H 10.060720 10.638003 12.023842 12.856389 12.392938 39 H 8.154360 8.188489 9.471603 10.606726 10.588465 40 H 5.900467 6.128603 7.467399 8.477624 8.320642 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988569 4.928007 4.985130 4.051202 45 H 3.462575 4.491583 5.717452 6.140466 5.434908 46 H 3.324001 3.654301 4.734721 5.439766 5.222876 47 H 4.008388 4.727614 5.639645 5.960346 5.406272 48 H 2.666762 3.192209 3.928299 4.235707 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495143 0.000000 33 H 3.120147 4.161997 0.000000 34 H 4.435994 5.005973 4.958758 0.000000 35 H 2.832796 7.123841 4.789507 3.483054 0.000000 36 H 7.857476 8.728029 8.554338 5.229407 5.206396 37 H 9.148617 8.359714 9.279014 5.640860 6.817415 38 H 11.046504 9.108881 10.906912 7.030403 8.943287 39 H 9.448900 7.389592 9.498286 5.025221 8.085040 40 H 7.131757 6.464430 7.579301 2.761439 5.629922 41 H 3.369445 5.293468 4.221918 3.170550 4.522595 42 H 3.390731 8.017027 4.853256 6.933336 6.064454 43 H 2.136240 8.028692 4.130993 6.557886 4.576310 44 H 2.806428 5.154480 2.687422 3.641695 2.564507 45 H 4.106440 4.594273 3.791853 2.555326 3.019872 46 H 4.248284 7.414982 6.252144 2.655724 3.062789 47 H 4.428778 8.594208 6.840483 3.887188 2.514403 48 H 3.065556 7.890613 5.742596 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301533 4.959275 4.305050 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212966 8.811208 10.096628 7.340885 5.439274 42 H 11.095207 12.250930 13.928001 11.582125 9.496004 43 H 9.728920 11.173584 13.144601 11.552265 9.241164 44 H 6.036943 7.111107 9.066896 8.311481 6.116854 45 H 4.829004 5.526254 7.347008 6.683725 4.608234 46 H 5.810311 6.879192 8.455289 6.376672 4.040565 47 H 5.373037 6.965496 8.863762 7.540653 5.153437 48 H 6.703479 8.112982 9.925168 8.087687 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985230 4.530365 0.000000 45 H 4.567431 7.199676 6.085399 1.772527 0.000000 46 H 3.495126 6.394540 6.057686 4.767555 4.406539 47 H 4.897052 6.874105 5.985672 4.912784 4.822191 48 H 3.556634 5.132396 4.544119 4.416969 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297527 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2581952462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2221 1099. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2458 1408. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000029 -0.000000047 -0.000000296 2 9 0.000000222 0.000000542 0.000000335 3 9 0.000000251 0.000000883 0.000000207 4 8 0.000000185 0.000000138 -0.000000043 5 7 0.000000063 -0.000000016 0.000000422 6 7 0.000000092 0.000000054 0.000000523 7 7 0.000000352 -0.000000033 0.000001014 8 7 -0.000000080 -0.000000142 -0.000000219 9 7 -0.000000440 -0.000001266 -0.000000668 10 6 0.000000313 -0.000000100 0.000000662 11 6 0.000000168 0.000000099 0.000000653 12 6 -0.000000042 0.000000028 0.000000311 13 6 -0.000000040 0.000000312 -0.000000000 14 6 0.000000015 0.000000358 -0.000000125 15 6 0.000000076 0.000000381 -0.000000276 16 6 -0.000000092 -0.000000078 -0.000000134 17 6 -0.000000176 -0.000000391 -0.000000258 18 6 -0.000000133 -0.000000301 -0.000000416 19 6 -0.000000286 -0.000001206 -0.000000477 20 6 -0.000000175 -0.000000599 -0.000000360 21 6 -0.000000288 -0.000000799 -0.000000329 22 6 -0.000000364 -0.000000950 -0.000000452 23 6 -0.000000300 -0.000000936 -0.000000559 24 6 -0.000000240 -0.000000724 -0.000000517 25 6 -0.000000202 -0.000000505 -0.000000440 26 6 0.000000054 0.000000500 0.000000266 27 6 0.000000188 0.000000583 0.000000156 28 6 0.000000254 0.000000775 0.000000304 29 6 0.000000254 0.000000971 0.000000334 30 6 0.000000273 0.000000879 0.000000323 31 6 0.000000164 0.000000680 0.000000393 32 1 0.000000049 -0.000000264 0.000000692 33 1 0.000000178 0.000000339 0.000000646 34 1 -0.000000004 -0.000000063 0.000000045 35 1 0.000000010 0.000000333 -0.000000030 36 1 -0.000000173 -0.000000474 -0.000000390 37 1 -0.000000244 -0.000000830 -0.000000357 38 1 -0.000000348 -0.000001162 -0.000000471 39 1 -0.000000262 -0.000000673 -0.000000540 40 1 -0.000000174 -0.000000335 -0.000000423 41 1 0.000000139 0.000000455 0.000000068 42 1 0.000000322 0.000001131 0.000000406 43 1 0.000000305 0.000000977 0.000000460 44 1 0.000000110 0.000000211 0.000000364 45 1 0.000000060 -0.000000190 0.000000267 46 1 -0.000000042 0.000000353 -0.000000395 47 1 -0.000000035 0.000000454 -0.000000428 48 1 0.000000069 0.000000647 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000445 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 0.000000045 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= -2.64D-11 DEPred=-1.60D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.57459918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 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0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.287078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977251 6.694372 2 9 0 -2.005377 10.811606 2.790464 3 9 0 2.380428 9.362863 -0.051220 4 8 0 1.084753 8.431534 4.468650 5 7 0 1.112907 11.206999 5.095356 6 7 0 2.111513 10.935106 5.962666 7 7 0 2.702803 12.624616 4.577923 8 7 0 -0.487056 7.380680 6.491406 9 7 0 3.763378 4.203124 11.978392 10 6 0 3.037976 11.809901 5.611622 11 6 0 1.483571 12.211745 4.279361 12 6 0 -0.111181 10.438716 5.109422 13 6 0 -0.054421 9.196623 4.176824 14 6 0 -1.350910 8.340590 4.375885 15 6 0 -1.363109 7.114367 3.453561 16 6 0 -1.472200 7.893356 5.806944 17 6 0 -2.182724 7.278567 8.051757 18 6 0 -0.862546 7.032627 7.771372 19 6 0 2.980402 4.686039 11.266886 20 6 0 0.125104 6.437947 8.682744 21 6 0 -0.109184 6.369117 10.064293 22 6 0 0.820813 5.793650 10.914434 23 6 0 2.016789 5.278597 10.393126 24 6 0 2.266422 5.349690 9.015731 25 6 0 1.326845 5.924533 8.174055 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182086 9.293446 1.967005 28 6 0 1.293241 9.720935 0.652485 29 6 0 0.324968 10.502237 0.040648 30 6 0 -0.793887 10.863895 0.784488 31 6 0 -0.902681 10.436143 2.097901 32 1 0 3.987961 11.865134 6.126175 33 1 0 0.841902 12.607210 3.504370 34 1 0 0.914041 7.995907 5.326340 35 1 0 -2.211648 8.972415 4.139676 36 1 0 -2.732899 7.070634 8.958192 37 1 0 -1.018907 6.784556 10.485368 38 1 0 0.632231 5.747677 11.981603 39 1 0 3.191815 4.952203 8.612744 40 1 0 1.515710 5.973330 7.107555 41 1 0 1.958473 8.684678 2.413069 42 1 0 0.446201 10.817710 -0.989489 43 1 0 -1.583710 11.472969 0.358730 44 1 0 -0.939516 11.090529 4.826710 45 1 0 -0.259680 10.114537 6.140909 46 1 0 -0.479552 6.497710 3.633356 47 1 0 -2.255038 6.509369 3.635958 48 1 0 -1.366247 7.421432 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246169 4.793263 0.000000 5 N 5.441764 3.897764 5.612014 2.845480 0.000000 6 N 5.920261 5.198741 6.221824 3.090986 1.350321 7 N 7.628557 5.352474 5.672031 4.495772 2.192064 8 N 2.556261 5.270060 7.413331 2.768831 4.376021 9 N 9.350310 12.703094 13.162334 9.025005 10.171305 10 C 7.203501 5.864379 6.203882 4.066304 2.082285 11 C 6.599085 4.043509 5.260648 3.805901 1.346386 12 C 4.088020 3.017382 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402940 2.499594 14 C 2.847954 3.007958 5.879387 2.439125 3.847640 15 C 3.716403 3.810746 5.599401 2.959284 5.057251 16 C 1.738193 4.230794 7.163818 2.935758 4.262554 17 C 1.715143 6.339954 9.530209 4.984415 5.918958 18 C 2.543650 6.355800 8.782928 4.081285 5.337495 19 C 8.190297 11.585780 12.261002 7.989883 9.170508 20 C 3.983503 7.641127 9.482813 4.759612 6.048881 21 C 4.700520 8.731543 10.839017 6.081963 7.041941 22 C 6.074957 9.958220 11.636892 6.969666 7.953071 23 C 6.765799 10.227047 11.220420 6.775627 8.001832 24 C 6.297189 9.318517 9.916056 5.618724 7.141988 25 C 4.981781 7.998140 8.977043 4.480367 6.117892 26 C 5.265521 2.375785 3.626384 2.357952 3.023891 27 C 6.424481 3.625302 2.348207 2.647752 3.667840 28 C 7.594247 4.079387 1.343648 4.033501 4.688284 29 C 7.840135 3.617692 2.351920 4.946946 5.164069 30 C 6.926088 2.344010 3.609401 4.797782 4.726222 31 C 5.605756 1.355196 4.068102 3.686298 3.693447 32 H 7.985875 6.939523 6.856073 4.792245 3.124366 33 H 6.789756 3.441054 5.053224 4.292445 2.136650 34 H 4.112711 4.783496 5.739078 0.977009 3.225525 35 H 2.843150 2.290316 6.229223 3.356640 4.118174 36 H 2.449580 7.250175 10.609898 6.048347 6.842604 37 H 4.424842 8.740813 11.367622 6.583223 7.290738 38 H 6.772132 10.820231 12.685212 7.990766 8.800889 39 H 7.122529 9.759220 9.755847 5.806805 7.471034 40 H 4.925247 7.378635 7.967731 3.632123 5.621609 41 H 6.562391 4.514240 2.590502 2.247862 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133628 43 H 7.366599 2.555099 4.509434 5.767361 5.456932 44 H 4.157035 2.315202 6.148257 3.360971 2.073204 45 H 3.491416 3.841725 6.773304 2.726985 2.042216 46 H 4.211113 4.652775 5.474001 2.623821 5.181773 47 H 3.465806 4.391633 6.574591 3.942372 5.961595 48 H 4.611163 3.471374 4.882537 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434645 6.429268 0.000000 9 N 9.178083 11.261141 7.633483 0.000000 10 C 1.321678 1.358174 5.728689 9.946106 0.000000 11 C 2.204004 1.321411 5.667072 11.340662 2.086282 12 C 2.432036 3.602659 3.376796 10.053734 3.471245 13 C 3.301943 4.417500 2.973569 10.018737 4.295438 14 C 4.608445 5.901380 2.478528 10.053491 5.729353 15 C 5.741660 6.939645 3.172837 10.364794 6.787843 16 C 4.703137 6.428528 1.304543 8.894709 5.976551 17 C 6.014570 8.032194 2.306601 7.760989 7.330959 18 C 5.229320 7.360718 1.378566 6.863256 6.534595 19 C 8.242606 10.384618 6.487647 1.162970 9.095864 20 C 5.618638 7.859324 2.462813 5.393771 6.839189 21 C 6.527105 8.782869 3.732501 4.832395 7.702793 22 C 7.253998 9.505544 4.877742 3.510052 8.320511 23 C 7.185684 9.394211 5.090325 2.592351 8.158648 24 C 6.367266 8.532826 4.251915 3.511816 7.342859 25 C 5.532792 7.727648 2.870872 4.834555 6.643162 26 C 4.040236 4.387079 4.430797 11.355583 4.673333 27 C 4.418618 4.497351 5.187958 11.523988 4.802094 28 C 5.508339 5.082056 6.537527 12.838379 5.656935 29 C 6.200759 5.544858 7.212196 13.928790 6.332941 30 C 5.938009 5.451342 6.692970 13.799928 6.235329 31 C 4.926534 4.892794 5.367633 12.579615 5.455476 32 H 2.100653 2.150704 6.345825 9.643924 1.081798 33 H 3.232811 2.148434 6.164831 12.287096 3.146260 34 H 3.236934 5.018440 1.923267 8.170295 4.374818 35 H 5.085781 6.138604 3.322419 10.949545 6.146259 36 H 6.882997 8.920781 3.350368 7.716595 8.183104 37 H 6.890677 9.102491 4.073078 5.635881 8.091094 38 H 8.082407 10.314749 5.836246 3.491381 9.116734 39 H 6.632127 8.682445 4.892001 3.495051 7.487218 40 H 5.126888 7.214419 2.524152 5.648955 6.214553 41 H 4.205650 4.556724 4.930909 10.716222 4.600336 42 H 7.149791 6.273216 8.285405 14.930584 7.160755 43 H 6.734097 6.123893 7.453804 14.712529 7.004739 44 H 3.259345 3.960025 4.091322 10.986360 4.117526 45 H 2.515484 4.185657 2.765597 9.230710 3.745522 46 H 5.641789 6.968398 2.991344 9.638838 6.671275 47 H 6.638334 7.928665 3.469658 10.542120 7.746927 48 H 6.090856 6.953588 4.180227 11.327957 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969473 2.523073 1.504214 2.481358 17 C 7.211722 4.789068 4.819099 3.915589 4.673557 18 C 6.672456 4.387707 4.272788 3.671321 4.347498 19 C 10.377969 8.975831 8.934455 8.921989 9.263418 20 C 7.387284 5.369415 5.286382 4.934339 5.478748 21 C 8.374879 6.411894 6.531468 6.147078 6.769749 22 C 9.255020 7.492892 7.598793 7.345469 7.885331 23 C 9.259103 7.685871 7.634347 7.544825 7.934187 24 C 8.374596 6.841815 6.603047 6.599905 6.872068 25 C 7.397448 5.642494 5.347179 5.237728 5.561890 26 C 3.316194 2.517891 1.524981 2.537841 2.998737 27 C 3.735553 3.585940 2.534092 3.623080 3.665549 28 C 4.403929 4.727779 3.809470 4.770807 4.657941 29 C 4.715025 5.087900 4.353907 5.125969 5.096590 30 C 4.383794 4.399081 3.851564 4.424418 4.637556 31 C 3.688594 3.113797 2.564737 3.127533 3.617182 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861280 3.589944 4.875655 5.919120 34 H 4.381075 2.658091 1.923805 2.480358 3.077309 35 H 4.916036 2.739052 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878397 4.951789 5.672671 37 H 8.615759 6.563357 6.822465 6.313260 7.047948 38 H 10.091258 8.353765 8.560450 8.276654 8.864352 39 H 8.625385 7.299649 6.944821 7.075910 7.213838 40 H 6.849638 5.155481 4.630779 4.613399 4.789701 41 H 4.018555 3.824975 2.724824 3.863038 3.818561 42 H 5.547996 6.136043 5.437770 6.176809 6.060449 43 H 5.032429 5.080068 4.700884 5.099365 5.350145 44 H 2.725448 1.091295 2.189207 2.816852 4.227865 45 H 3.301903 1.091380 2.177689 2.730015 4.176173 46 H 6.076295 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880665 4.241900 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161024 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299707 6.767792 27 C 4.873461 7.239191 6.556103 10.533276 7.373753 28 C 6.128308 8.532099 7.909043 11.868538 8.753720 29 C 6.579228 8.992131 8.556428 12.919284 9.552184 30 C 5.874460 8.221718 7.968681 12.739381 9.100330 31 C 4.532893 6.859825 6.616177 11.498361 7.771877 32 H 6.759459 7.926021 7.041818 8.887153 7.135269 33 H 5.733877 7.630303 7.224156 11.294901 8.086357 34 H 2.436317 4.187174 3.172120 7.107401 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583559 2.162950 38 H 6.867240 5.070630 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782286 4.034052 2.686794 4.593743 2.151946 41 H 4.890205 7.135928 6.276849 9.768497 6.907812 42 H 7.643535 10.058872 9.632879 13.936940 10.622501 43 H 6.519900 8.782623 8.670869 13.633832 9.877282 44 H 3.386227 5.145634 5.014332 9.892376 6.135873 45 H 2.552525 3.923285 3.538365 8.138941 4.486235 46 H 2.767248 4.799249 4.189987 8.574625 5.085813 47 H 2.690992 4.482876 4.394824 9.432148 5.580343 48 H 3.436270 5.707382 5.404079 10.242597 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930657 6.719314 27 C 8.705466 9.614342 9.370979 8.149449 7.063851 28 C 10.088786 10.997925 10.730236 9.486767 8.425426 29 C 10.851019 11.859843 11.718467 10.529487 9.386769 30 C 10.333761 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194819 9.152682 7.889553 32 H 7.905793 8.355906 8.091654 7.332410 6.823935 33 H 9.102250 10.066484 10.126396 9.223663 8.166964 34 H 5.112889 6.007115 5.854242 4.737405 3.545487 35 H 6.804307 8.074510 8.404142 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051272 8.676756 7.403521 6.419215 42 H 11.928308 12.926133 12.755879 11.546293 10.425414 43 H 11.064424 12.225354 12.329758 11.281034 10.016774 44 H 7.100243 8.259302 8.573405 7.796356 6.559621 45 H 5.426211 6.528712 6.830079 6.111429 4.920049 46 H 6.442876 7.429721 7.308381 6.150470 4.920319 47 H 6.778484 7.934062 8.088425 7.122529 5.810872 48 H 7.832887 8.935623 8.935809 7.822512 6.540396 26 27 28 29 30 26 C 0.000000 27 C 1.395864 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645142 5.637836 6.466868 7.232471 7.238934 33 H 3.156604 3.668822 4.082590 4.086013 3.621148 34 H 3.196447 3.611175 4.996442 5.879390 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302353 8.315328 9.603055 10.032399 9.217268 37 H 8.342476 9.148847 10.519218 11.167780 10.526097 38 H 10.060717 10.637997 12.023836 12.856386 12.392937 39 H 8.154358 8.188483 9.471595 10.606721 10.588462 40 H 5.900465 6.128599 7.467393 8.477620 8.320639 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739523 3.988561 4.927996 4.985117 4.051189 45 H 3.462573 4.491587 5.717454 6.140464 5.434902 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406268 48 H 2.666758 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495181 0.000000 33 H 3.120137 4.161998 0.000000 34 H 4.435995 5.005959 4.958719 0.000000 35 H 2.832797 7.123843 4.789522 3.483055 0.000000 36 H 7.857477 8.727972 8.554359 5.229402 5.206397 37 H 9.148617 8.359639 9.279022 5.640853 6.817416 38 H 11.046503 9.108801 10.906908 7.030397 8.943288 39 H 9.448898 7.389553 9.498248 5.025221 8.085039 40 H 7.131756 6.464401 7.579270 2.761440 5.629921 41 H 3.369445 5.293513 4.221840 3.170551 4.522596 42 H 3.390731 8.017096 4.853212 6.933336 6.064455 43 H 2.136240 8.028743 4.130998 6.557886 4.576311 44 H 2.806417 5.154478 2.687444 3.641701 2.564516 45 H 4.106433 4.594263 3.791865 2.555335 3.019860 46 H 4.248284 7.414988 6.252109 2.655728 3.062789 47 H 4.428774 8.594209 6.840469 3.887190 2.514400 48 H 3.065553 7.890629 5.742568 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811202 10.096621 7.340878 5.439269 42 H 11.095207 12.250928 13.927997 11.582118 9.495999 43 H 9.728922 11.173585 13.144601 11.552263 9.241161 44 H 6.036963 7.111127 9.066916 8.311498 6.116871 45 H 4.829000 5.526258 7.347019 6.683748 4.608255 46 H 5.810308 6.879190 8.455285 6.376663 4.040557 47 H 5.373038 6.965498 8.863763 7.540648 5.153432 48 H 6.703479 8.112982 9.925166 8.087679 5.702437 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473492 5.985217 4.530352 0.000000 45 H 4.567439 7.199674 6.085391 1.772528 0.000000 46 H 3.495124 6.394538 6.057684 4.767562 4.406541 47 H 4.897050 6.874100 5.985668 4.912791 4.822185 48 H 3.556630 5.132391 4.544115 4.416969 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587170040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000004 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3295 3013. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000192 -0.000000085 -0.000000164 2 9 0.000000154 0.000000604 0.000000270 3 9 0.000000208 0.000000901 0.000000238 4 8 -0.000000132 0.000000182 0.000000051 5 7 0.000000207 0.000000155 0.000000559 6 7 0.000000146 -0.000000458 0.000000558 7 7 -0.000000088 0.000000114 0.000000577 8 7 -0.000000144 -0.000000181 -0.000000181 9 7 -0.000000335 -0.000001347 -0.000000562 10 6 -0.000000057 -0.000000175 0.000000683 11 6 0.000000306 0.000000314 0.000000667 12 6 0.000000162 0.000000097 0.000000313 13 6 0.000000201 0.000000167 0.000000167 14 6 0.000000021 0.000000174 -0.000000064 15 6 -0.000000038 0.000000471 -0.000000336 16 6 0.000000084 0.000000060 -0.000000163 17 6 -0.000000087 -0.000000336 -0.000000361 18 6 -0.000000036 -0.000000398 -0.000000299 19 6 -0.000000649 -0.000000952 -0.000000860 20 6 -0.000000245 -0.000000514 -0.000000431 21 6 -0.000000235 -0.000000792 -0.000000449 22 6 -0.000000163 -0.000001060 -0.000000498 23 6 -0.000000214 -0.000001005 -0.000000396 24 6 -0.000000313 -0.000000692 -0.000000371 25 6 -0.000000198 -0.000000543 -0.000000407 26 6 0.000000301 0.000000471 0.000000097 27 6 0.000000094 0.000000581 0.000000214 28 6 0.000000266 0.000000789 0.000000225 29 6 0.000000317 0.000000947 0.000000324 30 6 0.000000183 0.000000896 0.000000450 31 6 0.000000240 0.000000612 0.000000238 32 1 0.000000177 -0.000000288 0.000000750 33 1 0.000000306 0.000000301 0.000000864 34 1 -0.000000022 0.000000053 -0.000000192 35 1 0.000000126 0.000000334 0.000000012 36 1 -0.000000227 -0.000000506 -0.000000313 37 1 -0.000000274 -0.000000825 -0.000000353 38 1 -0.000000375 -0.000001152 -0.000000501 39 1 -0.000000286 -0.000000661 -0.000000528 40 1 -0.000000164 -0.000000340 -0.000000375 41 1 0.000000079 0.000000497 0.000000098 42 1 0.000000338 0.000001146 0.000000386 43 1 0.000000298 0.000000995 0.000000433 44 1 0.000000167 0.000000119 0.000000466 45 1 0.000000034 -0.000000005 0.000000278 46 1 -0.000000002 0.000000364 -0.000000382 47 1 -0.000000001 0.000000404 -0.000000472 48 1 0.000000059 0.000000569 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001347 RMS 0.000000450 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 0.000000063 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= 2.32D-11 DEPred=-1.29D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.69688420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 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0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.051899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977245 6.694370 2 9 0 -2.005366 10.811613 2.790474 3 9 0 2.380432 9.362866 -0.051219 4 8 0 1.084756 8.431517 4.468644 5 7 0 1.112913 11.206999 5.095346 6 7 0 2.111560 10.935086 5.962603 7 7 0 2.702767 12.624659 4.577899 8 7 0 -0.487057 7.380673 6.491408 9 7 0 3.763366 4.203126 11.978408 10 6 0 3.037995 11.809908 5.611552 11 6 0 1.483528 12.211782 4.279373 12 6 0 -0.111165 10.438702 5.109432 13 6 0 -0.054413 9.196614 4.176826 14 6 0 -1.350906 8.340586 4.375886 15 6 0 -1.363110 7.114365 3.453559 16 6 0 -1.472198 7.893350 5.806945 17 6 0 -2.182728 7.278560 8.051755 18 6 0 -0.862549 7.032620 7.771373 19 6 0 2.980391 4.686040 11.266900 20 6 0 0.125099 6.437941 8.682748 21 6 0 -0.109195 6.369110 10.064296 22 6 0 0.820801 5.793645 10.914441 23 6 0 2.016779 5.278595 10.393137 24 6 0 2.266419 5.349691 9.015744 25 6 0 1.326843 5.924531 8.174063 26 6 0 0.065215 9.648514 2.725260 27 6 0 1.182091 9.293444 1.967007 28 6 0 1.293247 9.720938 0.652488 29 6 0 0.324975 10.502245 0.040656 30 6 0 -0.793878 10.863904 0.784497 31 6 0 -0.902672 10.436147 2.097909 32 1 0 3.988001 11.865134 6.126067 33 1 0 0.841820 12.607269 3.504426 34 1 0 0.914046 7.995891 5.326335 35 1 0 -2.211641 8.972415 4.139678 36 1 0 -2.732904 7.070627 8.958189 37 1 0 -1.018920 6.784545 10.485368 38 1 0 0.632213 5.747670 11.981609 39 1 0 3.191814 4.952206 8.612760 40 1 0 1.515713 5.973330 7.107565 41 1 0 1.958476 8.684672 2.413067 42 1 0 0.446209 10.817723 -0.989481 43 1 0 -1.583699 11.472983 0.358743 44 1 0 -0.939511 11.090509 4.826739 45 1 0 -0.259644 10.114517 6.140920 46 1 0 -0.479553 6.497707 3.633352 47 1 0 -2.255039 6.509368 3.635957 48 1 0 -1.366249 7.421432 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246171 4.793261 0.000000 5 N 5.441775 3.897747 5.612001 2.845496 0.000000 6 N 5.920303 5.198723 6.221754 3.090970 1.350321 7 N 7.628566 5.352433 5.672030 4.495813 2.192064 8 N 2.556261 5.270060 7.413336 2.768834 4.376033 9 N 9.350308 12.703090 13.162346 9.025009 10.171317 10 C 7.203534 5.864347 6.203821 4.066314 2.082285 11 C 6.599079 4.043474 5.260684 3.805948 1.346386 12 C 4.088022 3.017387 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499595 14 C 2.847954 3.007960 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959279 5.057253 16 C 1.738193 4.230795 7.163820 2.935760 4.262563 17 C 1.715142 6.339953 9.530212 4.984420 5.918973 18 C 2.543650 6.355799 8.782933 4.081290 5.337510 19 C 8.190296 11.585776 12.261014 7.989888 9.170521 20 C 3.983503 7.641124 9.482821 4.759617 6.048896 21 C 4.700518 8.731540 10.839025 6.081970 7.041959 22 C 6.074955 9.958216 11.636902 6.969673 7.953088 23 C 6.765799 10.227044 11.220432 6.775633 8.001846 24 C 6.297189 9.318515 9.916067 5.618727 7.141999 25 C 4.981782 7.998139 8.977052 4.480370 6.117903 26 C 5.265522 2.375786 3.626384 2.357951 3.023881 27 C 6.424482 3.625302 2.348207 2.647750 3.667831 28 C 7.594248 4.079387 1.343648 4.033500 4.688270 29 C 7.840136 3.617692 2.351920 4.946945 5.164050 30 C 6.926088 2.344009 3.609401 4.797781 4.726201 31 C 5.605756 1.355196 4.068102 3.686298 3.693429 32 H 7.985922 6.939491 6.855982 4.792244 3.124365 33 H 6.789728 3.441014 5.053325 4.292510 2.136650 34 H 4.112717 4.783497 5.739076 0.977009 3.225541 35 H 2.843150 2.290317 6.229222 3.356638 4.118170 36 H 2.449579 7.250173 10.609901 6.048352 6.842620 37 H 4.424840 8.740809 11.367629 6.583231 7.290757 38 H 6.772130 10.820227 12.685222 7.990774 8.800907 39 H 7.122529 9.759219 9.755860 5.806806 7.471042 40 H 4.925250 7.378635 7.967740 3.632122 5.621616 41 H 6.562393 4.514240 2.590502 2.247859 3.777794 42 H 8.873688 4.505365 2.595797 5.991064 6.133608 43 H 7.366598 2.555098 4.509434 5.767361 5.456910 44 H 4.157013 2.315212 6.148272 3.360971 2.073202 45 H 3.491434 3.841742 6.773298 2.726977 2.042218 46 H 4.211113 4.652777 5.474004 2.623814 5.181776 47 H 3.465803 4.391639 6.574595 3.942367 5.961598 48 H 4.611161 3.471380 4.882542 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434670 6.429298 0.000000 9 N 9.178108 11.261200 7.633483 0.000000 10 C 1.321678 1.358174 5.728722 9.946162 0.000000 11 C 2.204004 1.321411 5.667090 11.340695 2.086281 12 C 2.432037 3.602658 3.376788 10.053717 3.471245 13 C 3.301927 4.417510 2.973569 10.018734 4.295432 14 C 4.608446 5.901386 2.478528 10.053491 5.729356 15 C 5.741649 6.939656 3.172840 10.364801 6.787841 16 C 4.703159 6.428543 1.304543 8.894709 5.976575 17 C 6.014619 8.032216 2.306601 7.760988 7.331006 18 C 5.229361 7.360750 1.378566 6.863255 6.534642 19 C 8.242634 10.384675 6.487646 1.162970 9.095920 20 C 5.618677 7.859365 2.462813 5.393770 6.839242 21 C 6.527157 8.782913 3.732501 4.832394 7.702857 22 C 7.254046 9.505594 4.877742 3.510052 8.320577 23 C 7.185716 9.394265 5.090325 2.592351 8.158706 24 C 6.367283 8.532879 4.251915 3.511815 7.342905 25 C 5.532812 7.727695 2.870872 4.834554 6.643205 26 C 4.040196 4.387071 4.430799 11.355585 4.673300 27 C 4.418562 4.497355 5.187962 11.523995 4.802050 28 C 5.508276 5.082046 6.537531 12.838388 5.656877 29 C 6.200701 5.544827 7.212199 13.928796 6.332879 30 C 5.937963 5.451300 6.692972 13.799930 6.235273 31 C 4.926499 4.892762 5.367634 12.579615 5.455434 32 H 2.100652 2.150704 6.345865 9.643999 1.081798 33 H 3.232811 2.148434 6.164842 12.287124 3.146260 34 H 3.236934 5.018482 1.923272 8.170298 4.374841 35 H 5.085783 6.138593 3.322419 10.949544 6.146255 36 H 6.883053 8.920803 3.350368 7.716593 8.183156 37 H 6.890740 9.102530 4.073077 5.635881 8.091162 38 H 8.082462 10.314799 5.836246 3.491381 9.116805 39 H 6.632129 8.682500 4.892001 3.495050 7.487255 40 H 5.126890 7.214464 2.524153 5.648954 6.214583 41 H 4.205591 4.556749 4.930913 10.716232 4.600301 42 H 7.149730 6.273180 8.285409 14.930592 7.160686 43 H 6.734056 6.123840 7.453805 14.712530 7.004683 44 H 3.259352 3.960015 4.091298 10.986331 4.117526 45 H 2.515499 4.185656 2.765585 9.230678 3.745531 46 H 5.641774 6.968420 2.991350 9.638850 6.671275 47 H 6.638332 7.928674 3.469660 10.542127 7.746929 48 H 6.090836 6.953593 4.180231 11.327966 6.995628 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386298 1.554270 0.000000 14 C 4.798906 2.545023 1.566302 0.000000 15 C 5.896522 3.919247 2.563506 1.534423 0.000000 16 C 5.451481 2.969470 2.523073 1.504214 2.481359 17 C 7.211725 4.789064 4.819100 3.915589 4.673557 18 C 6.672470 4.387699 4.272788 3.671321 4.347500 19 C 10.378001 8.975815 8.934453 8.921990 9.263425 20 C 7.387305 5.369404 5.286382 4.934340 5.478752 21 C 8.374898 6.411884 6.531468 6.147078 6.769752 22 C 9.255043 7.492880 7.598793 7.345469 7.885336 23 C 9.259133 7.685857 7.634346 7.544826 7.934194 24 C 8.374629 6.841799 6.603045 6.599907 6.872077 25 C 7.397478 5.642479 5.347177 5.237730 5.561898 26 C 3.316207 2.517893 1.524982 2.537842 2.998740 27 C 3.735586 3.585939 2.534092 3.623081 3.665552 28 C 4.403953 4.727780 3.809470 4.770808 4.657945 29 C 4.715028 5.087902 4.353908 5.125971 5.096595 30 C 4.383778 4.399085 3.851566 4.424420 4.637560 31 C 3.688579 3.113801 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221269 6.632458 7.638487 33 H 1.081084 2.861277 3.589975 4.875662 5.919147 34 H 4.381115 2.658087 1.923804 2.480358 3.077307 35 H 4.916023 2.739054 2.169165 1.093557 2.154789 36 H 8.130258 5.747207 5.878398 4.951789 5.672671 37 H 8.615771 6.563350 6.822466 6.313259 7.047948 38 H 10.091279 8.353754 8.560450 8.276653 8.864355 39 H 8.625423 7.299631 6.944819 7.075912 7.213849 40 H 6.849671 5.155465 4.630776 4.613402 4.789711 41 H 4.018604 3.824973 2.724822 3.863038 3.818563 42 H 5.547996 6.136046 5.437770 6.176811 6.060454 43 H 5.032400 5.080072 4.700886 5.099367 5.350149 44 H 2.725432 1.091295 2.189206 2.816841 4.227858 45 H 3.301897 1.091380 2.177689 2.730024 4.176178 46 H 6.076322 4.224449 2.785715 2.169520 1.092367 47 H 6.848970 4.712429 3.515193 2.172167 1.093082 48 H 5.880680 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406941 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544714 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719370 1.402333 26 C 3.865362 6.248318 5.759071 10.299709 6.767793 27 C 4.873463 7.239193 6.556107 10.533283 7.373758 28 C 6.128310 8.532102 7.909047 11.868546 8.753725 29 C 6.579229 8.992132 8.556431 12.919289 9.552187 30 C 5.874461 8.221717 7.968681 12.739382 9.100331 31 C 4.532894 6.859824 6.616177 11.498361 7.771877 32 H 6.759488 7.926085 7.041878 8.887228 7.135338 33 H 5.733873 7.630284 7.224155 11.294926 8.086366 34 H 2.436321 4.187181 3.172127 7.107405 3.783537 35 H 2.119182 4.263135 4.332673 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070628 4.648816 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675817 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890207 7.135932 6.276854 9.768506 6.907819 42 H 7.643536 10.058873 9.632882 13.936946 10.622505 43 H 6.519901 8.782622 8.670868 13.633832 9.877281 44 H 3.386205 5.145607 5.014305 9.892347 6.135845 45 H 2.552530 3.923289 3.538356 8.138910 4.486215 46 H 2.767250 4.799252 4.189992 8.574637 5.085821 47 H 2.690992 4.482874 4.394825 9.432154 5.580346 48 H 3.436271 5.707382 5.404082 10.242606 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082600 9.038868 7.930660 6.719316 27 C 8.705472 9.614349 9.370986 8.149457 7.063857 28 C 10.088792 10.997932 10.730245 9.486775 8.425434 29 C 10.851022 11.859847 11.718472 10.529493 9.386774 30 C 10.333761 11.442485 11.463918 10.369444 9.137863 31 C 8.979628 10.112093 10.194820 9.152683 7.889554 32 H 7.905880 8.355996 8.091730 7.332467 6.823988 33 H 9.102250 10.066491 10.126417 9.223695 8.166991 34 H 5.112896 6.007122 5.854246 4.737407 3.545489 35 H 6.804305 8.074509 8.404141 7.546732 6.171444 36 H 2.932482 4.252814 5.275410 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257020 9.051281 8.676766 7.403530 6.419222 42 H 11.928311 12.926138 12.755886 11.546300 10.425420 43 H 11.064422 12.225353 12.329758 11.281036 10.016776 44 H 7.100214 8.259273 8.573377 7.796329 6.559594 45 H 5.426195 6.528691 6.830051 6.111397 4.920020 46 H 6.442883 7.429729 7.308392 6.150483 4.920331 47 H 6.778485 7.934065 8.088431 7.122537 5.810880 48 H 7.832890 8.935628 8.935817 7.822522 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645099 5.637774 6.466787 7.232389 7.238867 33 H 3.156651 3.668907 4.082676 4.086069 3.621166 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764374 4.042397 5.000502 5.057350 4.104269 36 H 7.302354 8.315331 9.603057 10.032399 9.217267 37 H 8.342478 9.148852 10.519222 11.167782 10.526096 38 H 10.060719 10.638004 12.023843 12.856389 12.392937 39 H 8.154360 8.188490 9.471605 10.606728 10.588466 40 H 5.900468 6.128605 7.467401 8.477626 8.320643 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739533 3.988572 4.928012 4.985135 4.051207 45 H 3.462575 4.491582 5.717452 6.140467 5.434910 46 H 3.324002 3.654301 4.734722 5.439767 5.222878 47 H 4.008389 4.727614 5.639645 5.960347 5.406274 48 H 2.666763 3.192209 3.928299 4.235708 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495132 0.000000 33 H 3.120146 4.161997 0.000000 34 H 4.435995 5.005977 4.958767 0.000000 35 H 2.832796 7.123841 4.789502 3.483055 0.000000 36 H 7.857476 8.728046 8.554332 5.229409 5.206396 37 H 9.148616 8.359733 9.279009 5.640863 6.817413 38 H 11.046502 9.108899 10.906909 7.030405 8.943286 39 H 9.448900 7.389596 9.498291 5.025220 8.085040 40 H 7.131758 6.464434 7.579307 2.761438 5.629922 41 H 3.369445 5.293456 4.221937 3.170549 4.522594 42 H 3.390731 8.017006 4.853265 6.933335 6.064454 43 H 2.136240 8.028676 4.130989 6.557886 4.576311 44 H 2.806432 5.154481 2.687418 3.641693 2.564506 45 H 4.106442 4.594275 3.791851 2.555322 3.019877 46 H 4.248286 7.414981 6.252152 2.655724 3.062789 47 H 4.428779 8.594209 6.840485 3.887188 2.514403 48 H 3.065558 7.890607 5.742602 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301533 4.959275 4.305050 0.000000 40 H 4.762312 4.300231 4.958608 2.473383 0.000000 41 H 8.212966 8.811209 10.096630 7.340886 5.439276 42 H 11.095208 12.250930 13.928001 11.582127 9.496006 43 H 9.728920 11.173582 13.144599 11.552266 9.241165 44 H 6.036936 7.111098 9.066885 8.311472 6.116847 45 H 4.829005 5.526250 7.347000 6.683712 4.608224 46 H 5.810311 6.879194 8.455292 6.376678 4.040571 47 H 5.373037 6.965497 8.863764 7.540659 5.153442 48 H 6.703479 8.112983 9.925170 8.087692 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473499 5.985236 4.530370 0.000000 45 H 4.567428 7.199677 6.085402 1.772527 0.000000 46 H 3.495125 6.394542 6.057687 4.767554 4.406538 47 H 4.897052 6.874106 5.985674 4.912783 4.822193 48 H 3.556633 5.132398 4.544121 4.416969 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297527 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2581778064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000008 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2849 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 0.000000061 -0.000000054 -0.000000309 2 9 0.000000256 0.000000515 0.000000384 3 9 0.000000272 0.000000874 0.000000186 4 8 0.000000229 0.000000083 -0.000000019 5 7 0.000000047 -0.000000230 0.000000553 6 7 -0.000000037 0.000000284 0.000000302 7 7 0.000000678 0.000000041 0.000001124 8 7 -0.000000113 -0.000000061 -0.000000302 9 7 -0.000000494 -0.000001244 -0.000000716 10 6 0.000000312 -0.000000137 0.000000672 11 6 0.000000028 -0.000000055 0.000000744 12 6 0.000000001 0.000000058 0.000000331 13 6 -0.000000102 0.000000377 -0.000000016 14 6 0.000000038 0.000000377 -0.000000135 15 6 0.000000087 0.000000362 -0.000000287 16 6 -0.000000076 -0.000000075 -0.000000162 17 6 -0.000000231 -0.000000383 -0.000000174 18 6 -0.000000210 -0.000000303 -0.000000435 19 6 -0.000000177 -0.000001260 -0.000000376 20 6 -0.000000155 -0.000000624 -0.000000316 21 6 -0.000000273 -0.000000810 -0.000000260 22 6 -0.000000391 -0.000000931 -0.000000464 23 6 -0.000000362 -0.000000906 -0.000000607 24 6 -0.000000226 -0.000000728 -0.000000524 25 6 -0.000000168 -0.000000512 -0.000000445 26 6 -0.000000038 0.000000514 0.000000273 27 6 0.000000173 0.000000610 0.000000148 28 6 0.000000196 0.000000809 0.000000310 29 6 0.000000241 0.000000976 0.000000342 30 6 0.000000332 0.000000857 0.000000294 31 6 0.000000193 0.000000633 0.000000429 32 1 0.000000039 -0.000000234 0.000000684 33 1 0.000000134 0.000000377 0.000000551 34 1 -0.000000010 -0.000000063 0.000000083 35 1 -0.000000007 0.000000341 -0.000000043 36 1 -0.000000154 -0.000000479 -0.000000420 37 1 -0.000000240 -0.000000834 -0.000000361 38 1 -0.000000338 -0.000001169 -0.000000476 39 1 -0.000000255 -0.000000683 -0.000000540 40 1 -0.000000174 -0.000000341 -0.000000443 41 1 0.000000161 0.000000448 0.000000060 42 1 0.000000317 0.000001124 0.000000424 43 1 0.000000312 0.000000968 0.000000465 44 1 0.000000085 0.000000227 0.000000335 45 1 0.000000055 -0.000000204 0.000000203 46 1 -0.000000051 0.000000351 -0.000000400 47 1 -0.000000038 0.000000460 -0.000000424 48 1 0.000000071 0.000000652 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000081 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= 5.91D-12 DEPred=-2.05D-11 R=-2.88D-01 Trust test=-2.88D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.53025023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85702 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15930 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00001 0.00001 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11217 -0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 -0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56872 -0.00000 0.00000 -0.00005 -0.00005 -1.56876 D15 2.56800 -0.00000 0.00000 -0.00005 -0.00005 2.56795 D16 0.52852 -0.00000 0.00000 -0.00005 -0.00005 0.52847 D17 1.53704 -0.00000 0.00000 -0.00005 -0.00005 1.53699 D18 -0.60943 -0.00000 0.00000 -0.00005 -0.00005 -0.60948 D19 -2.64890 -0.00000 0.00000 -0.00005 -0.00005 -2.64896 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13390 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91562 -0.00000 0.00000 -0.00003 -0.00003 0.91559 D31 3.03152 -0.00000 0.00000 -0.00003 -0.00003 3.03149 D32 -1.13777 -0.00000 0.00000 -0.00003 -0.00003 -1.13780 D33 3.04618 -0.00000 0.00000 -0.00003 -0.00003 3.04615 D34 -1.12110 -0.00000 0.00000 -0.00003 -0.00003 -1.12113 D35 0.99279 -0.00000 0.00000 -0.00003 -0.00003 0.99276 D36 -1.14973 -0.00000 0.00000 -0.00003 -0.00003 -1.14975 D37 0.96618 -0.00000 0.00000 -0.00002 -0.00002 0.96615 D38 3.08007 -0.00000 0.00000 -0.00003 -0.00003 3.08005 D39 -1.05278 -0.00000 0.00000 -0.00001 -0.00001 -1.05279 D40 1.07700 -0.00000 0.00000 -0.00001 -0.00001 1.07699 D41 3.14085 -0.00000 0.00000 -0.00001 -0.00001 3.14084 D42 3.11901 -0.00000 0.00000 -0.00001 -0.00001 3.11901 D43 -1.03439 -0.00000 0.00000 -0.00001 -0.00001 -1.03440 D44 1.02946 -0.00000 0.00000 -0.00001 -0.00001 1.02945 D45 1.01203 0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 -0.00000 0.00000 -0.00001 -0.00001 -3.14139 D47 -1.07753 0.00000 0.00000 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D66 1.34197 -0.00000 0.00000 -0.00001 -0.00001 1.34196 D67 0.30060 -0.00000 0.00000 -0.00001 -0.00001 0.30059 D68 -2.86890 -0.00000 0.00000 -0.00001 -0.00001 -2.86891 D69 -0.01284 0.00000 0.00000 0.00000 0.00000 -0.01284 D70 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D71 3.10298 -0.00000 0.00000 -0.00000 -0.00000 3.10298 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86892 0.00000 0.00000 -0.00000 -0.00000 2.86891 D74 -0.27440 -0.00000 0.00000 -0.00000 -0.00000 -0.27440 D75 -0.28915 -0.00000 0.00000 -0.00000 -0.00000 -0.28915 D76 2.85072 -0.00000 0.00000 -0.00001 -0.00001 2.85072 D77 3.12914 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 -0.00000 0.00000 -0.00000 -0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 -0.00000 -0.00000 -0.01076 D80 3.11153 -0.00000 0.00000 -0.00000 -0.00000 3.11153 D81 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D83 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.181684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977254 6.694373 2 9 0 -2.005380 10.811603 2.790461 3 9 0 2.380426 9.362862 -0.051222 4 8 0 1.084752 8.431539 4.468651 5 7 0 1.112905 11.206999 5.095359 6 7 0 2.111501 10.935111 5.962682 7 7 0 2.702811 12.624607 4.577931 8 7 0 -0.487056 7.380681 6.491405 9 7 0 3.763380 4.203121 11.978387 10 6 0 3.037971 11.809900 5.611641 11 6 0 1.483581 12.211737 4.279360 12 6 0 -0.111185 10.438720 5.109418 13 6 0 -0.054422 9.196625 4.176823 14 6 0 -1.350910 8.340591 4.375884 15 6 0 -1.363108 7.114367 3.453561 16 6 0 -1.472199 7.893357 5.806944 17 6 0 -2.182722 7.278571 8.051757 18 6 0 -0.862544 7.032630 7.771371 19 6 0 2.980404 4.686037 11.266882 20 6 0 0.125106 6.437948 8.682743 21 6 0 -0.109181 6.369120 10.064292 22 6 0 0.820817 5.793652 10.914433 23 6 0 2.016790 5.278596 10.393123 24 6 0 2.266423 5.349689 9.015728 25 6 0 1.326845 5.924532 8.174053 26 6 0 0.065207 9.648516 2.725254 27 6 0 1.182085 9.293446 1.967004 28 6 0 1.293240 9.720934 0.652483 29 6 0 0.324965 10.502234 0.040646 30 6 0 -0.793890 10.863891 0.784485 31 6 0 -0.902683 10.436141 2.097899 32 1 0 3.987950 11.865134 6.126204 33 1 0 0.841922 12.607198 3.504358 34 1 0 0.914040 7.995912 5.326342 35 1 0 -2.211649 8.972414 4.139675 36 1 0 -2.732896 7.070638 8.958193 37 1 0 -1.018902 6.784561 10.485368 38 1 0 0.632236 5.747680 11.981602 39 1 0 3.191814 4.952199 8.612740 40 1 0 1.515709 5.973328 7.107553 41 1 0 1.958473 8.684680 2.413068 42 1 0 0.446198 10.817705 -0.989493 43 1 0 -1.583714 11.472964 0.358727 44 1 0 -0.939517 11.090535 4.826701 45 1 0 -0.259690 10.114543 6.140905 46 1 0 -0.479551 6.497711 3.633358 47 1 0 -2.255036 6.509369 3.635958 48 1 0 -1.366245 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793264 0.000000 5 N 5.441759 3.897768 5.612018 2.845476 0.000000 6 N 5.920249 5.198745 6.221842 3.090989 1.350321 7 N 7.628553 5.352485 5.672034 4.495762 2.192064 8 N 2.556260 5.270059 7.413330 2.768830 4.376017 9 N 9.350309 12.703095 13.162332 9.025005 10.171303 10 C 7.203490 5.864387 6.203899 4.066302 2.082285 11 C 6.599085 4.043519 5.260642 3.805889 1.346386 12 C 4.088018 3.017380 5.830763 2.422731 1.445285 13 C 4.036466 2.887281 4.881852 1.402940 2.499593 14 C 2.847954 3.007957 5.879386 2.439125 3.847639 15 C 3.716404 3.810745 5.599400 2.959285 5.057250 16 C 1.738193 4.230793 7.163817 2.935757 4.262551 17 C 1.715143 6.339954 9.530208 4.984414 5.918953 18 C 2.543650 6.355799 8.782927 4.081283 5.337490 19 C 8.190297 11.585781 12.261001 7.989883 9.170506 20 C 3.983503 7.641127 9.482812 4.759611 6.048877 21 C 4.700520 8.731543 10.839016 6.081961 7.041936 22 C 6.074957 9.958220 11.636891 6.969664 7.953066 23 C 6.765799 10.227047 11.220419 6.775627 8.001829 24 C 6.297189 9.318517 9.916055 5.618724 7.141987 25 C 4.981781 7.998140 8.977042 4.480368 6.117890 26 C 5.265520 2.375785 3.626384 2.357952 3.023895 27 C 6.424480 3.625302 2.348207 2.647752 3.667843 28 C 7.594246 4.079387 1.343648 4.033502 4.688289 29 C 7.840134 3.617693 2.351920 4.946947 5.164075 30 C 6.926087 2.344010 3.609401 4.797782 4.726228 31 C 5.605755 1.355195 4.068102 3.686298 3.693452 32 H 7.985861 6.939532 6.856098 4.792245 3.124366 33 H 6.789762 3.441066 5.053203 4.292430 2.136650 34 H 4.112709 4.783495 5.739079 0.977009 3.225520 35 H 2.843150 2.290315 6.229223 3.356640 4.118175 36 H 2.449580 7.250174 10.609897 6.048345 6.842599 37 H 4.424843 8.740813 11.367621 6.583220 7.290731 38 H 6.772133 10.820232 12.685210 7.990764 8.800883 39 H 7.122528 9.759221 9.755847 5.806806 7.471035 40 H 4.925247 7.378635 7.967731 3.632124 5.621609 41 H 6.562391 4.514240 2.590502 2.247863 3.777799 42 H 8.873687 4.505366 2.595797 5.991066 6.133634 43 H 7.366598 2.555099 4.509434 5.767361 5.456939 44 H 4.157040 2.315198 6.148252 3.360971 2.073205 45 H 3.491409 3.841719 6.773306 2.726988 2.042216 46 H 4.211113 4.652774 5.474001 2.623824 5.181772 47 H 3.465808 4.391630 6.574590 3.942373 5.961595 48 H 4.611164 3.471373 4.882536 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434638 6.429261 0.000000 9 N 9.178077 11.261128 7.633483 0.000000 10 C 1.321678 1.358174 5.728680 9.946093 0.000000 11 C 2.204004 1.321412 5.667068 11.340655 2.086282 12 C 2.432035 3.602660 3.376798 10.053740 3.471245 13 C 3.301946 4.417498 2.973570 10.018738 4.295440 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741662 6.939644 3.172836 10.364791 6.787844 16 C 4.703130 6.428523 1.304543 8.894709 5.976544 17 C 6.014555 8.032186 2.306601 7.760989 7.330945 18 C 5.229308 7.360709 1.378566 6.863256 6.534582 19 C 8.242600 10.384605 6.487647 1.162970 9.095850 20 C 5.618627 7.859312 2.462813 5.393771 6.839175 21 C 6.527090 8.782857 3.732501 4.832395 7.702776 22 C 7.253985 9.505530 4.877742 3.510052 8.320494 23 C 7.185676 9.394198 5.090325 2.592351 8.158634 24 C 6.367263 8.532814 4.251915 3.511815 7.342849 25 C 5.532788 7.727638 2.870872 4.834555 6.643151 26 C 4.040246 4.387083 4.430797 11.355584 4.673343 27 C 4.418633 4.497353 5.187958 11.523987 4.802106 28 C 5.508356 5.082062 6.537526 12.838378 5.656952 29 C 6.200775 5.544870 7.212196 13.928790 6.332959 30 C 5.938021 5.451355 6.692969 13.799928 6.235344 31 C 4.926543 4.892804 5.367633 12.579616 5.455488 32 H 2.100653 2.150704 6.345814 9.643906 1.081798 33 H 3.232810 2.148435 6.164828 12.287091 3.146260 34 H 3.236932 5.018430 1.923266 8.170295 4.374812 35 H 5.085780 6.138607 3.322420 10.949545 6.146260 36 H 6.882981 8.920773 3.350368 7.716595 8.183088 37 H 6.890659 9.102478 4.073078 5.635881 8.091074 38 H 8.082392 10.314735 5.836246 3.491380 9.116714 39 H 6.632128 8.682434 4.892001 3.495051 7.487211 40 H 5.126889 7.214410 2.524152 5.648955 6.214548 41 H 4.205665 4.556720 4.930908 10.716221 4.600346 42 H 7.149808 6.273229 8.285405 14.930584 7.160775 43 H 6.734108 6.123910 7.453803 14.712530 7.004755 44 H 3.259343 3.960028 4.091329 10.986370 4.117526 45 H 2.515481 4.185657 2.765600 9.230721 3.745521 46 H 5.641792 6.968394 2.991342 9.638834 6.671275 47 H 6.638334 7.928664 3.469657 10.542117 7.746926 48 H 6.090861 6.953589 4.180226 11.327954 6.995646 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386277 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896505 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789068 4.819099 3.915589 4.673557 18 C 6.672451 4.387708 4.272788 3.671321 4.347497 19 C 10.377962 8.975836 8.934456 8.921989 9.263415 20 C 7.387278 5.369418 5.286383 4.934339 5.478747 21 C 8.374874 6.411897 6.531468 6.147078 6.769748 22 C 9.255013 7.492895 7.598793 7.345469 7.885329 23 C 9.259096 7.685876 7.634348 7.544825 7.934184 24 C 8.374589 6.841821 6.603049 6.599905 6.872065 25 C 7.397442 5.642500 5.347180 5.237728 5.561887 26 C 3.316193 2.517891 1.524981 2.537841 2.998737 27 C 3.735547 3.585940 2.534092 3.623079 3.665548 28 C 4.403926 4.727779 3.809470 4.770806 4.657941 29 C 4.715028 5.087899 4.353907 5.125968 5.096589 30 C 4.383801 4.399080 3.851564 4.424417 4.637555 31 C 3.688600 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221283 6.632454 7.638496 33 H 1.081084 2.861281 3.589937 4.875655 5.919116 34 H 4.381065 2.658092 1.923805 2.480358 3.077309 35 H 4.916040 2.739052 2.169165 1.093557 2.154789 36 H 8.130256 5.747209 5.878397 4.951789 5.672671 37 H 8.615754 6.563358 6.822465 6.313260 7.047947 38 H 10.091252 8.353768 8.560450 8.276654 8.864350 39 H 8.625378 7.299656 6.944823 7.075909 7.213835 40 H 6.849632 5.155487 4.630781 4.613399 4.789698 41 H 4.018544 3.824976 2.724824 3.863038 3.818561 42 H 5.547999 6.136043 5.437769 6.176809 6.060448 43 H 5.032440 5.080066 4.700884 5.099364 5.350144 44 H 2.725451 1.091295 2.189207 2.816855 4.227866 45 H 3.301904 1.091380 2.177688 2.730012 4.176171 46 H 6.076290 4.224453 2.785718 2.169521 1.092366 47 H 6.848958 4.712428 3.515193 2.172166 1.093082 48 H 5.880663 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029352 2.503056 3.718134 1.402963 22 C 5.979392 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764459 2.453140 2.424959 25 C 4.161024 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759069 10.299707 6.767791 27 C 4.873460 7.239190 6.556102 10.533276 7.373752 28 C 6.128308 8.532099 7.909042 11.868537 8.753719 29 C 6.579227 8.992130 8.556427 12.919283 9.552183 30 C 5.874459 8.221717 7.968680 12.739381 9.100330 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759450 7.926002 7.041801 8.887134 7.135250 33 H 5.733878 7.630307 7.224155 11.294896 8.086355 34 H 2.436316 4.187172 3.172119 7.107401 3.783530 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742442 2.729792 4.583558 2.162950 38 H 6.867240 5.070630 4.648818 2.674285 3.408243 39 H 6.186754 5.883226 4.633996 2.675818 3.408380 40 H 3.782286 4.034052 2.686794 4.593743 2.151946 41 H 4.890204 7.135927 6.276848 9.768496 6.907812 42 H 7.643534 10.058871 9.632878 13.936939 10.622500 43 H 6.519899 8.782623 8.670868 13.633833 9.877282 44 H 3.386232 5.145641 5.014340 9.892386 6.135881 45 H 2.552523 3.923283 3.538367 8.138951 4.486240 46 H 2.767247 4.799249 4.189985 8.574622 5.085811 47 H 2.690992 4.482877 4.394824 9.432145 5.580342 48 H 3.436270 5.707383 5.404078 10.242594 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930658 6.719314 27 C 8.705465 9.614341 9.370978 8.149449 7.063851 28 C 10.088785 10.997924 10.730235 9.486766 8.425426 29 C 10.851018 11.859842 11.718466 10.529486 9.386768 30 C 10.333761 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194819 9.152682 7.889554 32 H 7.905769 8.355882 8.091635 7.332396 6.823922 33 H 9.102250 10.066482 10.126392 9.223657 8.166959 34 H 5.112887 6.007113 5.854241 4.737405 3.545487 35 H 6.804308 8.074511 8.404142 7.546732 6.171444 36 H 2.932485 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051271 8.676755 7.403521 6.419214 42 H 11.928307 12.926132 12.755878 11.546292 10.425413 43 H 11.064424 12.225354 12.329758 11.281034 10.016774 44 H 7.100252 8.259311 8.573414 7.796365 6.559630 45 H 5.426215 6.528718 6.830088 6.111439 4.920058 46 H 6.442874 7.429718 7.308378 6.150466 4.920316 47 H 6.778484 7.934061 8.088423 7.122526 5.810869 48 H 7.832886 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645154 5.637853 6.466890 7.232494 7.238953 33 H 3.156595 3.668803 4.082572 4.086003 3.621148 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104269 36 H 7.302353 8.315328 9.603054 10.032398 9.217268 37 H 8.342476 9.148846 10.519216 11.167780 10.526097 38 H 10.060716 10.637996 12.023835 12.856385 12.392937 39 H 8.154358 8.188483 9.471595 10.606720 10.588462 40 H 5.900466 6.128599 7.467393 8.477619 8.320639 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988557 4.927992 4.985112 4.051184 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008385 4.727610 5.639640 5.960340 5.406266 48 H 2.666758 3.192204 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495194 0.000000 33 H 3.120138 4.161998 0.000000 34 H 4.435994 5.005954 4.958708 0.000000 35 H 2.832797 7.123843 4.789528 3.483054 0.000000 36 H 7.857476 8.727951 8.554364 5.229400 5.206397 37 H 9.148617 8.359612 9.279024 5.640851 6.817417 38 H 11.046503 9.108773 10.906907 7.030395 8.943289 39 H 9.448899 7.389544 9.498241 5.025223 8.085039 40 H 7.131756 6.464395 7.579263 2.761442 5.629921 41 H 3.369445 5.293528 4.221818 3.170553 4.522596 42 H 3.390731 8.017122 4.853203 6.933337 6.064454 43 H 2.136241 8.028762 4.131004 6.557885 4.576311 44 H 2.806412 5.154477 2.687449 3.641703 2.564519 45 H 4.106430 4.594261 3.791868 2.555338 3.019855 46 H 4.248283 7.414989 6.252101 2.655729 3.062789 47 H 4.428773 8.594208 6.840467 3.887191 2.514400 48 H 3.065552 7.890634 5.742562 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811200 10.096619 7.340878 5.439270 42 H 11.095206 12.250927 13.927996 11.582118 9.495998 43 H 9.728921 11.173585 13.144601 11.552263 9.241161 44 H 6.036970 7.111134 9.066924 8.311508 6.116880 45 H 4.828997 5.526260 7.347024 6.683760 4.608265 46 H 5.810308 6.879188 8.455282 6.376659 4.040553 47 H 5.373039 6.965499 8.863762 7.540644 5.153428 48 H 6.703480 8.112982 9.925164 8.087675 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473489 5.985211 4.530346 0.000000 45 H 4.567442 7.199673 6.085387 1.772528 0.000000 46 H 3.495125 6.394537 6.057683 4.767564 4.406541 47 H 4.897050 6.874098 5.985666 4.912794 4.822182 48 H 3.556630 5.132390 4.544114 4.416969 4.736577 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722154 0.0655086 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2588318375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000011 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3144 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2359 1319. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000119 -0.000000163 -0.000000069 2 9 0.000000098 0.000000642 0.000000223 3 9 0.000000198 0.000000902 0.000000262 4 8 -0.000000203 0.000000236 0.000000016 5 7 0.000000243 0.000000237 0.000000552 6 7 0.000000162 -0.000000599 0.000000586 7 7 -0.000000193 0.000000090 0.000000489 8 7 0.000000046 -0.000000254 -0.000000253 9 7 -0.000000331 -0.000001343 -0.000000557 10 6 -0.000000117 -0.000000160 0.000000731 11 6 0.000000259 0.000000332 0.000000624 12 6 0.000000300 0.000000184 0.000000338 13 6 0.000000264 0.000000115 0.000000258 14 6 0.000000024 0.000000103 -0.000000033 15 6 -0.000000086 0.000000503 -0.000000334 16 6 -0.000000127 0.000000169 -0.000000234 17 6 -0.000000116 -0.000000286 -0.000000505 18 6 -0.000000190 -0.000000424 -0.000000024 19 6 -0.000000593 -0.000000990 -0.000000828 20 6 -0.000000250 -0.000000487 -0.000000435 21 6 -0.000000239 -0.000000785 -0.000000468 22 6 -0.000000205 -0.000001050 -0.000000494 23 6 -0.000000249 -0.000000987 -0.000000380 24 6 -0.000000290 -0.000000694 -0.000000411 25 6 -0.000000190 -0.000000557 -0.000000428 26 6 0.000000379 0.000000455 0.000000110 27 6 0.000000148 0.000000539 0.000000189 28 6 0.000000232 0.000000830 0.000000150 29 6 0.000000318 0.000000935 0.000000370 30 6 0.000000194 0.000000887 0.000000465 31 6 0.000000199 0.000000677 0.000000103 32 1 0.000000187 -0.000000302 0.000000755 33 1 0.000000348 0.000000283 0.000000910 34 1 -0.000000021 0.000000056 -0.000000245 35 1 0.000000164 0.000000323 0.000000032 36 1 -0.000000198 -0.000000502 -0.000000335 37 1 -0.000000267 -0.000000825 -0.000000364 38 1 -0.000000371 -0.000001152 -0.000000497 39 1 -0.000000274 -0.000000662 -0.000000525 40 1 -0.000000158 -0.000000331 -0.000000398 41 1 0.000000080 0.000000486 0.000000128 42 1 0.000000340 0.000001143 0.000000401 43 1 0.000000306 0.000000991 0.000000437 44 1 0.000000179 0.000000082 0.000000498 45 1 0.000000018 0.000000039 0.000000313 46 1 0.000000032 0.000000357 -0.000000370 47 1 0.000000011 0.000000395 -0.000000481 48 1 0.000000058 0.000000562 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001343 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000089 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= -4.09D-12 DEPred=-3.18D-11 R= 1.29D-01 Trust test= 1.29D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.86708372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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=T Rises=F RFO-DIIS coefs: 0.50687 0.49313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 0.00000 3.28471 R2 3.24115 -0.00000 -0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 -0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 -0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 -0.00000 0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 0.00000 2.54430 R9 2.73119 -0.00000 -0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 -0.00000 0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 -0.00000 0.00000 2.04430 R17 2.04295 -0.00000 -0.00000 0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93714 R19 2.06225 -0.00000 -0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 -0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 -0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 0.00000 2.04191 R31 2.77712 -0.00000 -0.00000 0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 -0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 -0.00000 0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 -0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R37 2.65061 -0.00000 -0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 -0.00000 0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 -0.00000 0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 -0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 0.00000 2.04934 A1 1.56391 0.00000 -0.00000 0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 -0.00000 0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 0.00000 2.10955 A5 2.25979 -0.00000 -0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 -0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 -0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 -0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 -0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 -0.00000 0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 0.00000 1.96930 A16 1.89953 -0.00000 -0.00000 0.00000 -0.00000 1.89953 A17 1.85702 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 -0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 -0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.92584 0.00000 -0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 -0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 -0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 -0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 -0.00000 0.00000 1.92852 A29 1.88419 -0.00000 -0.00000 0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 -0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 -0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 -0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 -0.00000 -0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 -0.00000 0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 -0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 -0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 -0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 -0.00000 0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A50 2.07414 -0.00000 -0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 -0.00000 0.00000 2.10904 A52 2.09826 -0.00000 -0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 -0.00000 0.00000 -0.00000 2.07573 A54 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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 0.000017 0.000004 NO Predicted change in Energy=-2.379530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977249 6.694371 2 9 0 -2.005373 10.811608 2.790466 3 9 0 2.380430 9.362864 -0.051219 4 8 0 1.084753 8.431528 4.468647 5 7 0 1.112909 11.206998 5.095353 6 7 0 2.111530 10.935097 5.962643 7 7 0 2.702790 12.624631 4.577916 8 7 0 -0.487057 7.380677 6.491407 9 7 0 3.763375 4.203126 11.978397 10 6 0 3.037983 11.809902 5.611597 11 6 0 1.483556 12.211758 4.279367 12 6 0 -0.111175 10.438711 5.109425 13 6 0 -0.054419 9.196620 4.176825 14 6 0 -1.350909 8.340588 4.375885 15 6 0 -1.363110 7.114366 3.453560 16 6 0 -1.472200 7.893354 5.806944 17 6 0 -2.182726 7.278565 8.051756 18 6 0 -0.862547 7.032625 7.771372 19 6 0 2.980398 4.686040 11.266890 20 6 0 0.125102 6.437945 8.682745 21 6 0 -0.109188 6.369115 10.064294 22 6 0 0.820809 5.793648 10.914436 23 6 0 2.016786 5.278597 10.393129 24 6 0 2.266421 5.349691 9.015735 25 6 0 1.326844 5.924533 8.174058 26 6 0 0.065210 9.648515 2.725257 27 6 0 1.182088 9.293445 1.967006 28 6 0 1.293244 9.720936 0.652486 29 6 0 0.324971 10.502240 0.040651 30 6 0 -0.793883 10.863898 0.784491 31 6 0 -0.902677 10.436144 2.097903 32 1 0 3.987975 11.865131 6.126137 33 1 0 0.841872 12.607232 3.504392 34 1 0 0.914042 7.995901 5.326338 35 1 0 -2.211646 8.972415 4.139677 36 1 0 -2.732901 7.070631 8.958191 37 1 0 -1.018911 6.784552 10.485368 38 1 0 0.632225 5.747675 11.981605 39 1 0 3.191815 4.952205 8.612750 40 1 0 1.515711 5.973330 7.107558 41 1 0 1.958474 8.684676 2.413069 42 1 0 0.446205 10.817714 -0.989487 43 1 0 -1.583705 11.472974 0.358734 44 1 0 -0.939514 11.090522 4.826720 45 1 0 -0.259668 10.114530 6.140913 46 1 0 -0.479553 6.497709 3.633355 47 1 0 -2.255038 6.509368 3.635957 48 1 0 -1.366248 7.421432 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441768 3.897759 5.612009 2.845485 0.000000 6 N 5.920276 5.198735 6.221798 3.090979 1.350321 7 N 7.628560 5.352460 5.672031 4.495787 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376024 9 N 9.350309 12.703093 13.162336 9.025006 10.171307 10 C 7.203512 5.864368 6.203859 4.066307 2.082285 11 C 6.599083 4.043497 5.260661 3.805918 1.346386 12 C 4.088021 3.017385 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847641 15 C 3.716403 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230795 7.163819 2.935759 4.262557 17 C 1.715142 6.339954 9.530210 4.984417 5.918963 18 C 2.543650 6.355800 8.782930 4.081286 5.337499 19 C 8.190297 11.585779 12.261005 7.989884 9.170511 20 C 3.983503 7.641126 9.482815 4.759614 6.048885 21 C 4.700519 8.731543 10.839019 6.081965 7.041946 22 C 6.074956 9.958219 11.636895 6.969668 7.953076 23 C 6.765799 10.227046 11.220423 6.775629 8.001836 24 C 6.297189 9.318516 9.916059 5.618724 7.141991 25 C 4.981781 7.998140 8.977045 4.480368 6.117894 26 C 5.265522 2.375785 3.626384 2.357951 3.023888 27 C 6.424482 3.625302 2.348207 2.647751 3.667837 28 C 7.594248 4.079387 1.343648 4.033501 4.688279 29 C 7.840136 3.617692 2.351920 4.946946 5.164063 30 C 6.926089 2.344010 3.609401 4.797782 4.726215 31 C 5.605757 1.355196 4.068102 3.686298 3.693441 32 H 7.985891 6.939513 6.856039 4.792244 3.124365 33 H 6.789746 3.441041 5.053262 4.292469 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225530 35 H 2.843150 2.290317 6.229223 3.356639 4.118172 36 H 2.449579 7.250175 10.609899 6.048349 6.842609 37 H 4.424842 8.740813 11.367624 6.583226 7.290744 38 H 6.772131 10.820230 12.685215 7.990768 8.800894 39 H 7.122529 9.759219 9.755850 5.806805 7.471035 40 H 4.925248 7.378635 7.967733 3.632122 5.621610 41 H 6.562392 4.514240 2.590502 2.247860 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133621 43 H 7.366600 2.555098 4.509434 5.767361 5.456925 44 H 4.157028 2.315206 6.148262 3.360971 2.073203 45 H 3.491422 3.841731 6.773302 2.726983 2.042217 46 H 4.211113 4.652775 5.474002 2.623818 5.181774 47 H 3.465805 4.391635 6.574593 3.942370 5.961596 48 H 4.611162 3.471376 4.882540 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434653 6.429278 0.000000 9 N 9.178089 11.261160 7.633483 0.000000 10 C 1.321678 1.358174 5.728700 9.946124 0.000000 11 C 2.204004 1.321411 5.667078 11.340672 2.086282 12 C 2.432036 3.602659 3.376793 10.053727 3.471245 13 C 3.301937 4.417503 2.973569 10.018735 4.295436 14 C 4.608445 5.901383 2.478528 10.053491 5.729354 15 C 5.741655 6.939650 3.172838 10.364796 6.787842 16 C 4.703144 6.428533 1.304543 8.894709 5.976559 17 C 6.014587 8.032201 2.306601 7.760988 7.330975 18 C 5.229333 7.360729 1.378566 6.863255 6.534611 19 C 8.242614 10.384636 6.487646 1.162970 9.095881 20 C 5.618650 7.859337 2.462813 5.393771 6.839206 21 C 6.527122 8.782884 3.732501 4.832395 7.702815 22 C 7.254014 9.505560 4.877742 3.510052 8.320533 23 C 7.185693 9.394229 5.090325 2.592351 8.158667 24 C 6.367270 8.532843 4.251915 3.511815 7.342873 25 C 5.532797 7.727663 2.870872 4.834555 6.643175 26 C 4.040221 4.387076 4.430798 11.355583 4.673321 27 C 4.418597 4.497353 5.187960 11.523989 4.802078 28 C 5.508316 5.082053 6.537528 12.838381 5.656914 29 C 6.200738 5.544848 7.212197 13.928792 6.332919 30 C 5.937993 5.451328 6.692971 13.799928 6.235309 31 C 4.926521 4.892783 5.367634 12.579615 5.455461 32 H 2.100652 2.150704 6.345838 9.643948 1.081798 33 H 3.232811 2.148434 6.164835 12.287105 3.146260 34 H 3.236933 5.018455 1.923269 8.170295 4.374826 35 H 5.085782 6.138600 3.322419 10.949544 6.146258 36 H 6.883016 8.920788 3.350368 7.716594 8.183121 37 H 6.890699 9.102504 4.073078 5.635881 8.091117 38 H 8.082425 10.314765 5.836246 3.491381 9.116758 39 H 6.632125 8.682462 4.892001 3.495051 7.487228 40 H 5.126886 7.214433 2.524153 5.648954 6.214562 41 H 4.205627 4.556733 4.930910 10.716224 4.600322 42 H 7.149769 6.273204 8.285407 14.930586 7.160730 43 H 6.734083 6.123875 7.453804 14.712529 7.004720 44 H 3.259348 3.960022 4.091314 10.986349 4.117526 45 H 2.515490 4.185657 2.765593 9.230698 3.745525 46 H 5.641783 6.968406 2.991346 9.638842 6.671274 47 H 6.638333 7.928669 3.469658 10.542122 7.746928 48 H 6.090849 6.953591 4.180228 11.327960 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386287 1.554270 0.000000 14 C 4.798902 2.545023 1.566302 0.000000 15 C 5.896513 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481359 17 C 7.211722 4.789066 4.819099 3.915589 4.673557 18 C 6.672460 4.387704 4.272788 3.671321 4.347499 19 C 10.377979 8.975824 8.934454 8.921989 9.263420 20 C 7.387290 5.369410 5.286382 4.934339 5.478750 21 C 8.374885 6.411890 6.531468 6.147078 6.769750 22 C 9.255027 7.492887 7.598793 7.345469 7.885333 23 C 9.259112 7.685865 7.634346 7.544825 7.934189 24 C 8.374606 6.841808 6.603046 6.599906 6.872071 25 C 7.397458 5.642488 5.347178 5.237729 5.561893 26 C 3.316199 2.517892 1.524981 2.537842 2.998739 27 C 3.735565 3.585939 2.534092 3.623080 3.665550 28 C 4.403939 4.727779 3.809470 4.770808 4.657943 29 C 4.715028 5.087901 4.353908 5.125970 5.096592 30 C 4.383790 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221276 6.632456 7.638491 33 H 1.081084 2.861279 3.589956 4.875658 5.919131 34 H 4.381089 2.658090 1.923804 2.480358 3.077308 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747208 5.878397 4.951789 5.672671 37 H 8.615762 6.563354 6.822466 6.313260 7.047948 38 H 10.091264 8.353761 8.560450 8.276654 8.864353 39 H 8.625397 7.299642 6.944820 7.075910 7.213842 40 H 6.849648 5.155474 4.630777 4.613400 4.789705 41 H 4.018573 3.824974 2.724823 3.863038 3.818562 42 H 5.547997 6.136044 5.437770 6.176810 6.060451 43 H 5.032420 5.080070 4.700885 5.099366 5.350147 44 H 2.725442 1.091295 2.189207 2.816849 4.227863 45 H 3.301901 1.091380 2.177689 2.730018 4.176174 46 H 6.076305 4.224451 2.785717 2.169520 1.092367 47 H 6.848964 4.712429 3.515193 2.172167 1.093082 48 H 5.880671 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299707 6.767792 27 C 4.873461 7.239192 6.556104 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868539 8.753722 29 C 6.579229 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968681 12.739381 9.100331 31 C 4.532894 6.859825 6.616177 11.498360 7.771877 32 H 6.759468 7.926043 7.041838 8.887176 7.135292 33 H 5.733876 7.630296 7.224155 11.294908 8.086359 34 H 2.436319 4.187176 3.172123 7.107402 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729792 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519901 8.782624 8.670869 13.633832 9.877282 44 H 3.386219 5.145625 5.014323 9.892365 6.135863 45 H 2.552527 3.923286 3.538361 8.138929 4.486227 46 H 2.767249 4.799251 4.189989 8.574629 5.085816 47 H 2.690992 4.482875 4.394825 9.432150 5.580344 48 H 3.436270 5.707382 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930657 6.719315 27 C 8.705468 9.614344 9.370981 8.149451 7.063852 28 C 10.088788 10.997927 10.730238 9.486769 8.425428 29 C 10.851020 11.859844 11.718468 10.529488 9.386770 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979629 10.112093 10.194819 9.152682 7.889554 32 H 7.905822 8.355936 8.091678 7.332427 6.823951 33 H 9.102249 10.066485 10.126402 9.223673 8.166973 34 H 5.112891 6.007117 5.854243 4.737405 3.545487 35 H 6.804306 8.074510 8.404141 7.546731 6.171444 36 H 2.932484 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403523 6.419216 42 H 11.928309 12.926134 12.755881 11.546295 10.425416 43 H 11.064423 12.225354 12.329758 11.281034 10.016775 44 H 7.100233 8.259292 8.573395 7.796346 6.559611 45 H 5.426205 6.528704 6.830069 6.111417 4.920038 46 H 6.442879 7.429724 7.308385 6.150475 4.920324 47 H 6.778485 7.934063 8.088427 7.122532 5.810875 48 H 7.832888 8.935625 8.935812 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645127 5.637813 6.466838 7.232442 7.238910 33 H 3.156622 3.668854 4.082622 4.086035 3.621156 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342477 9.148848 10.519219 11.167781 10.526097 38 H 10.060717 10.637999 12.023838 12.856387 12.392937 39 H 8.154358 8.188484 9.471597 10.606722 10.588463 40 H 5.900466 6.128600 7.467395 8.477621 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324001 3.654300 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639643 5.960344 5.406271 48 H 2.666760 3.192207 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495164 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435995 5.005965 4.958737 0.000000 35 H 2.832797 7.123842 4.789515 3.483055 0.000000 36 H 7.857477 8.727998 8.554349 5.229404 5.206396 37 H 9.148617 8.359671 9.279017 5.640857 6.817416 38 H 11.046503 9.108834 10.906907 7.030400 8.943287 39 H 9.448898 7.389565 9.498263 5.025220 8.085039 40 H 7.131756 6.464410 7.579282 2.761438 5.629921 41 H 3.369445 5.293491 4.221876 3.170550 4.522596 42 H 3.390731 8.017064 4.853233 6.933336 6.064455 43 H 2.136240 8.028720 4.130997 6.557886 4.576312 44 H 2.806423 5.154479 2.687434 3.641698 2.564513 45 H 4.106437 4.594268 3.791859 2.555330 3.019866 46 H 4.248284 7.414984 6.252125 2.655726 3.062789 47 H 4.428776 8.594208 6.840476 3.887189 2.514401 48 H 3.065555 7.890621 5.742581 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811204 10.096623 7.340879 5.439271 42 H 11.095207 12.250928 13.927998 11.582120 9.496001 43 H 9.728922 11.173585 13.144600 11.552263 9.241162 44 H 6.036954 7.111117 9.066905 8.311488 6.116862 45 H 4.829002 5.526255 7.347012 6.683735 4.608243 46 H 5.810310 6.879191 8.455287 6.376669 4.040562 47 H 5.373038 6.965498 8.863763 7.540652 5.153436 48 H 6.703479 8.112982 9.925167 8.087683 5.702441 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495125 6.394539 6.057685 4.767559 4.406540 47 H 4.897051 6.874103 5.985671 4.912789 4.822188 48 H 3.556632 5.132394 4.544118 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585529245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000006 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3522 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3489. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000081 -0.000000073 -0.000000209 2 9 0.000000204 0.000000559 0.000000331 3 9 0.000000251 0.000000883 0.000000211 4 8 0.000000036 0.000000134 0.000000028 5 7 0.000000053 -0.000000102 0.000000588 6 7 0.000000059 -0.000000058 0.000000453 7 7 0.000000375 0.000000025 0.000000921 8 7 -0.000000094 -0.000000135 -0.000000232 9 7 -0.000000429 -0.000001286 -0.000000653 10 6 0.000000133 -0.000000092 0.000000618 11 6 0.000000157 0.000000136 0.000000674 12 6 0.000000122 0.000000088 0.000000308 13 6 0.000000071 0.000000266 0.000000089 14 6 0.000000037 0.000000260 -0.000000099 15 6 0.000000016 0.000000426 -0.000000317 16 6 -0.000000008 -0.000000008 -0.000000152 17 6 -0.000000139 -0.000000352 -0.000000321 18 6 -0.000000147 -0.000000363 -0.000000318 19 6 -0.000000286 -0.000001184 -0.000000509 20 6 -0.000000198 -0.000000560 -0.000000375 21 6 -0.000000258 -0.000000790 -0.000000412 22 6 -0.000000356 -0.000000961 -0.000000450 23 6 -0.000000345 -0.000000925 -0.000000522 24 6 -0.000000260 -0.000000700 -0.000000556 25 6 -0.000000220 -0.000000514 -0.000000433 26 6 0.000000135 0.000000497 0.000000173 27 6 0.000000146 0.000000590 0.000000169 28 6 0.000000201 0.000000817 0.000000264 29 6 0.000000290 0.000000954 0.000000338 30 6 0.000000268 0.000000872 0.000000368 31 6 0.000000207 0.000000626 0.000000327 32 1 0.000000080 -0.000000267 0.000000710 33 1 0.000000210 0.000000342 0.000000690 34 1 -0.000000020 -0.000000002 -0.000000068 35 1 0.000000064 0.000000347 -0.000000019 36 1 -0.000000185 -0.000000492 -0.000000364 37 1 -0.000000253 -0.000000831 -0.000000358 38 1 -0.000000346 -0.000001167 -0.000000471 39 1 -0.000000251 -0.000000683 -0.000000525 40 1 -0.000000168 -0.000000342 -0.000000397 41 1 0.000000117 0.000000474 0.000000082 42 1 0.000000327 0.000001135 0.000000406 43 1 0.000000300 0.000000983 0.000000449 44 1 0.000000120 0.000000167 0.000000401 45 1 0.000000038 -0.000000094 0.000000249 46 1 -0.000000021 0.000000358 -0.000000387 47 1 -0.000000018 0.000000429 -0.000000448 48 1 0.000000065 0.000000610 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000022 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= 9.55D-12 DEPred=-2.38D-11 R=-4.01D-01 Trust test=-4.01D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.76918709D-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= 2.33368406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -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 0.000070 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.471739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977252 6.694373 2 9 0 -2.005378 10.811605 2.790462 3 9 0 2.380429 9.362864 -0.051219 4 8 0 1.084752 8.431535 4.468650 5 7 0 1.112906 11.206999 5.095356 6 7 0 2.111513 10.935105 5.962665 7 7 0 2.702802 12.624618 4.577924 8 7 0 -0.487056 7.380680 6.491406 9 7 0 3.763378 4.203122 11.978391 10 6 0 3.037976 11.809901 5.611621 11 6 0 1.483570 12.211746 4.279362 12 6 0 -0.111181 10.438716 5.109421 13 6 0 -0.054421 9.196623 4.176824 14 6 0 -1.350910 8.340590 4.375885 15 6 0 -1.363109 7.114366 3.453561 16 6 0 -1.472200 7.893356 5.806945 17 6 0 -2.182724 7.278568 8.051757 18 6 0 -0.862545 7.032628 7.771372 19 6 0 2.980401 4.686038 11.266885 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109183 6.369118 10.064293 22 6 0 0.820814 5.793651 10.914434 23 6 0 2.016788 5.278596 10.393126 24 6 0 2.266422 5.349689 9.015731 25 6 0 1.326844 5.924532 8.174054 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182087 9.293446 1.967006 28 6 0 1.293242 9.720936 0.652485 29 6 0 0.324968 10.502236 0.040648 30 6 0 -0.793887 10.863894 0.784487 31 6 0 -0.902681 10.436142 2.097900 32 1 0 3.987961 11.865133 6.126173 33 1 0 0.841900 12.607213 3.504372 34 1 0 0.914041 7.995908 5.326340 35 1 0 -2.211648 8.972414 4.139676 36 1 0 -2.732898 7.070635 8.958192 37 1 0 -1.018905 6.784558 10.485368 38 1 0 0.632232 5.747678 11.981603 39 1 0 3.191814 4.952200 8.612744 40 1 0 1.515709 5.973328 7.107555 41 1 0 1.958474 8.684679 2.413070 42 1 0 0.446202 10.817709 -0.989490 43 1 0 -1.583710 11.472967 0.358729 44 1 0 -0.939516 11.090530 4.826709 45 1 0 -0.259681 10.114538 6.140909 46 1 0 -0.479551 6.497710 3.633356 47 1 0 -2.255037 6.509368 3.635959 48 1 0 -1.366247 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642853 4.246169 4.793263 0.000000 5 N 5.441763 3.897765 5.612013 2.845480 0.000000 6 N 5.920260 5.198742 6.221821 3.090984 1.350321 7 N 7.628556 5.352475 5.672030 4.495772 2.192064 8 N 2.556261 5.270060 7.413331 2.768831 4.376020 9 N 9.350309 12.703095 13.162333 9.025005 10.171305 10 C 7.203500 5.864380 6.203879 4.066303 2.082285 11 C 6.599084 4.043510 5.260649 3.805901 1.346386 12 C 4.088019 3.017383 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499593 14 C 2.847954 3.007958 5.879387 2.439125 3.847640 15 C 3.716404 3.810746 5.599402 2.959284 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262553 17 C 1.715143 6.339955 9.530209 4.984415 5.918957 18 C 2.543650 6.355800 8.782928 4.081285 5.337494 19 C 8.190297 11.585781 12.261002 7.989883 9.170509 20 C 3.983503 7.641127 9.482813 4.759612 6.048881 21 C 4.700519 8.731544 10.839016 6.081963 7.041940 22 C 6.074957 9.958220 11.636892 6.969666 7.953070 23 C 6.765799 10.227048 11.220420 6.775628 8.001832 24 C 6.297189 9.318518 9.916056 5.618724 7.141990 25 C 4.981781 7.998141 8.977043 4.480368 6.117893 26 C 5.265521 2.375785 3.626384 2.357952 3.023892 27 C 6.424481 3.625302 2.348207 2.647751 3.667840 28 C 7.594248 4.079387 1.343648 4.033501 4.688284 29 C 7.840136 3.617692 2.351920 4.946946 5.164069 30 C 6.926089 2.344010 3.609401 4.797782 4.726222 31 C 5.605756 1.355196 4.068102 3.686298 3.693448 32 H 7.985874 6.939524 6.856069 4.792244 3.124366 33 H 6.789755 3.441056 5.053227 4.292446 2.136650 34 H 4.112710 4.783496 5.739078 0.977009 3.225524 35 H 2.843150 2.290316 6.229224 3.356640 4.118174 36 H 2.449580 7.250175 10.609898 6.048347 6.842603 37 H 4.424842 8.740814 11.367622 6.583222 7.290736 38 H 6.772132 10.820232 12.685211 7.990766 8.800888 39 H 7.122528 9.759221 9.755848 5.806806 7.471036 40 H 4.925248 7.378636 7.967731 3.632124 5.621610 41 H 6.562392 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133628 43 H 7.366600 2.555099 4.509434 5.767361 5.456933 44 H 4.157034 2.315203 6.148256 3.360971 2.073204 45 H 3.491414 3.841725 6.773304 2.726986 2.042216 46 H 4.211114 4.652774 5.474002 2.623821 5.181772 47 H 3.465807 4.391632 6.574593 3.942371 5.961595 48 H 4.611164 3.471374 4.882540 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434645 6.429268 0.000000 9 N 9.178083 11.261142 7.633483 0.000000 10 C 1.321678 1.358174 5.728688 9.946107 0.000000 11 C 2.204004 1.321411 5.667072 11.340663 2.086282 12 C 2.432036 3.602659 3.376796 10.053735 3.471245 13 C 3.301942 4.417500 2.973570 10.018737 4.295437 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741659 6.939646 3.172837 10.364793 6.787843 16 C 4.703136 6.428527 1.304543 8.894709 5.976551 17 C 6.014569 8.032193 2.306601 7.760989 7.330958 18 C 5.229319 7.360718 1.378566 6.863255 6.534595 19 C 8.242606 10.384619 6.487646 1.162970 9.095864 20 C 5.618637 7.859323 2.462813 5.393771 6.839189 21 C 6.527104 8.782868 3.732501 4.832395 7.702792 22 C 7.253998 9.505543 4.877742 3.510052 8.320511 23 C 7.185684 9.394212 5.090325 2.592351 8.158649 24 C 6.367267 8.532828 4.251915 3.511815 7.342860 25 C 5.532793 7.727650 2.870872 4.834555 6.643162 26 C 4.040235 4.387079 4.430797 11.355584 4.673333 27 C 4.418616 4.497351 5.187959 11.523988 4.802092 28 C 5.508337 5.082056 6.537527 12.838379 5.656933 29 C 6.200758 5.544859 7.212197 13.928790 6.332940 30 C 5.938009 5.451343 6.692970 13.799928 6.235329 31 C 4.926534 4.892795 5.367634 12.579616 5.455476 32 H 2.100652 2.150704 6.345825 9.643925 1.081798 33 H 3.232811 2.148434 6.164831 12.287098 3.146260 34 H 3.236932 5.018441 1.923267 8.170295 4.374818 35 H 5.085781 6.138604 3.322419 10.949545 6.146259 36 H 6.882996 8.920780 3.350368 7.716594 8.183102 37 H 6.890676 9.102489 4.073077 5.635881 8.091092 38 H 8.082407 10.314748 5.836246 3.491381 9.116733 39 H 6.632128 8.682448 4.892001 3.495051 7.487220 40 H 5.126889 7.214421 2.524152 5.648955 6.214555 41 H 4.205647 4.556723 4.930909 10.716222 4.600333 42 H 7.149790 6.273217 8.285406 14.930584 7.160754 43 H 6.734097 6.123895 7.453804 14.712530 7.004740 44 H 3.259345 3.960025 4.091323 10.986362 4.117526 45 H 2.515485 4.185657 2.765598 9.230712 3.745523 46 H 5.641787 6.968398 2.991344 9.638837 6.671274 47 H 6.638333 7.928665 3.469657 10.542118 7.746926 48 H 6.090856 6.953589 4.180227 11.327956 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386281 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969473 2.523073 1.504214 2.481358 17 C 7.211721 4.789067 4.819099 3.915589 4.673557 18 C 6.672455 4.387707 4.272788 3.671321 4.347498 19 C 10.377970 8.975831 8.934456 8.921989 9.263417 20 C 7.387283 5.369415 5.286383 4.934339 5.478748 21 C 8.374878 6.411894 6.531468 6.147078 6.769749 22 C 9.255019 7.492892 7.598793 7.345469 7.885331 23 C 9.259104 7.685872 7.634347 7.544825 7.934186 24 C 8.374597 6.841816 6.603048 6.599905 6.872067 25 C 7.397450 5.642495 5.347180 5.237728 5.561889 26 C 3.316195 2.517891 1.524981 2.537841 2.998738 27 C 3.735553 3.585939 2.534092 3.623080 3.665550 28 C 4.403930 4.727779 3.809470 4.770807 4.657943 29 C 4.715027 5.087900 4.353908 5.125970 5.096591 30 C 4.383796 4.399082 3.851565 4.424419 4.637556 31 C 3.688596 3.113798 2.564737 3.127533 3.617182 32 H 3.130947 4.457736 5.221279 6.632455 7.638493 33 H 1.081084 2.861280 3.589945 4.875656 5.919122 34 H 4.381075 2.658091 1.923805 2.480357 3.077308 35 H 4.916037 2.739052 2.169165 1.093557 2.154789 36 H 8.130257 5.747209 5.878397 4.951789 5.672671 37 H 8.615757 6.563356 6.822465 6.313260 7.047947 38 H 10.091257 8.353765 8.560450 8.276653 8.864351 39 H 8.625387 7.299651 6.944822 7.075910 7.213837 40 H 6.849640 5.155482 4.630780 4.613399 4.789700 41 H 4.018555 3.824975 2.724823 3.863039 3.818562 42 H 5.547997 6.136044 5.437770 6.176810 6.060450 43 H 5.032431 5.080068 4.700884 5.099365 5.350145 44 H 2.725447 1.091295 2.189207 2.816852 4.227865 45 H 3.301903 1.091380 2.177689 2.730015 4.176173 46 H 6.076296 4.224452 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299707 6.767792 27 C 4.873461 7.239191 6.556103 10.533276 7.373753 28 C 6.128309 8.532099 7.909043 11.868537 8.753720 29 C 6.579228 8.992131 8.556428 12.919283 9.552184 30 C 5.874460 8.221718 7.968681 12.739381 9.100330 31 C 4.532893 6.859825 6.616177 11.498361 7.771877 32 H 6.759458 7.926020 7.041817 8.887153 7.135268 33 H 5.733877 7.630302 7.224155 11.294902 8.086357 34 H 2.436317 4.187174 3.172120 7.107402 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890205 7.135928 6.276849 9.768496 6.907812 42 H 7.643535 10.058873 9.632879 13.936940 10.622501 43 H 6.519901 8.782624 8.670869 13.633833 9.877282 44 H 3.386227 5.145634 5.014333 9.892377 6.135874 45 H 2.552525 3.923284 3.538365 8.138942 4.486235 46 H 2.767248 4.799250 4.189987 8.574625 5.085813 47 H 2.690992 4.482876 4.394824 9.432146 5.580342 48 H 3.436270 5.707383 5.404079 10.242597 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038866 7.930658 6.719315 27 C 8.705466 9.614342 9.370979 8.149450 7.063851 28 C 10.088786 10.997925 10.730236 9.486767 8.425427 29 C 10.851019 11.859843 11.718467 10.529487 9.386769 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979629 10.112094 10.194820 9.152683 7.889554 32 H 7.905792 8.355905 8.091654 7.332411 6.823936 33 H 9.102249 10.066484 10.126397 9.223665 8.166966 34 H 5.112888 6.007114 5.854242 4.737406 3.545488 35 H 6.804307 8.074510 8.404142 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051272 8.676756 7.403521 6.419215 42 H 11.928308 12.926133 12.755879 11.546293 10.425414 43 H 11.064424 12.225354 12.329758 11.281034 10.016775 44 H 7.100244 8.259303 8.573406 7.796357 6.559622 45 H 5.426211 6.528712 6.830080 6.111431 4.920051 46 H 6.442876 7.429721 7.308381 6.150469 4.920319 47 H 6.778483 7.934061 8.088423 7.122527 5.810871 48 H 7.832887 8.935622 8.935808 7.822512 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645141 5.637834 6.466865 7.232470 7.238934 33 H 3.156606 3.668824 4.082593 4.086016 3.621151 34 H 3.196447 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104270 36 H 7.302354 8.315328 9.603055 10.032399 9.217268 37 H 8.342476 9.148846 10.519217 11.167780 10.526097 38 H 10.060717 10.637997 12.023836 12.856385 12.392937 39 H 8.154358 8.188483 9.471596 10.606721 10.588463 40 H 5.900466 6.128600 7.467394 8.477620 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739523 3.988560 4.927996 4.985117 4.051189 45 H 3.462574 4.491587 5.717454 6.140464 5.434902 46 H 3.324001 3.654299 4.734720 5.439764 5.222875 47 H 4.008387 4.727612 5.639642 5.960342 5.406269 48 H 2.666759 3.192207 3.928296 4.235703 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495181 0.000000 33 H 3.120140 4.161997 0.000000 34 H 4.435994 5.005958 4.958720 0.000000 35 H 2.832798 7.123843 4.789522 3.483054 0.000000 36 H 7.857477 8.727971 8.554357 5.229402 5.206397 37 H 9.148617 8.359637 9.279020 5.640853 6.817416 38 H 11.046503 9.108799 10.906907 7.030397 8.943288 39 H 9.448899 7.389555 9.498251 5.025222 8.085039 40 H 7.131757 6.464402 7.579272 2.761441 5.629921 41 H 3.369445 5.293509 4.221842 3.170551 4.522596 42 H 3.390731 8.017095 4.853215 6.933336 6.064456 43 H 2.136241 8.028744 4.131001 6.557886 4.576312 44 H 2.806418 5.154478 2.687442 3.641701 2.564517 45 H 4.106433 4.594264 3.791864 2.555335 3.019860 46 H 4.248283 7.414986 6.252111 2.655727 3.062789 47 H 4.428775 8.594207 6.840471 3.887189 2.514401 48 H 3.065553 7.890628 5.742571 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811201 10.096620 7.340878 5.439270 42 H 11.095207 12.250927 13.927996 11.582119 9.495999 43 H 9.728922 11.173585 13.144601 11.552264 9.241162 44 H 6.036963 7.111126 9.066916 8.311500 6.116873 45 H 4.828999 5.526257 7.347019 6.683751 4.608257 46 H 5.810309 6.879190 8.455284 6.376662 4.040556 47 H 5.373039 6.965498 8.863762 7.540646 5.153430 48 H 6.703480 8.112982 9.925166 8.087679 5.702437 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985217 4.530353 0.000000 45 H 4.567438 7.199674 6.085391 1.772528 0.000000 46 H 3.495125 6.394538 6.057684 4.767562 4.406541 47 H 4.897051 6.874101 5.985669 4.912792 4.822185 48 H 3.556633 5.132393 4.544115 4.416969 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587119621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 983. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 983. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3052 2483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000070 -0.000000113 -0.000000151 2 9 0.000000157 0.000000593 0.000000305 3 9 0.000000213 0.000000893 0.000000247 4 8 -0.000000033 0.000000171 0.000000015 5 7 0.000000111 0.000000125 0.000000489 6 7 0.000000125 -0.000000348 0.000000552 7 7 0.000000040 0.000000024 0.000000762 8 7 -0.000000021 -0.000000194 -0.000000213 9 7 -0.000000408 -0.000001296 -0.000000630 10 6 0.000000112 -0.000000078 0.000000631 11 6 0.000000243 0.000000247 0.000000652 12 6 0.000000145 0.000000117 0.000000293 13 6 0.000000153 0.000000173 0.000000176 14 6 0.000000029 0.000000205 -0.000000085 15 6 -0.000000017 0.000000461 -0.000000311 16 6 -0.000000104 0.000000077 -0.000000236 17 6 -0.000000118 -0.000000338 -0.000000385 18 6 -0.000000183 -0.000000387 -0.000000168 19 6 -0.000000280 -0.000001187 -0.000000520 20 6 -0.000000227 -0.000000537 -0.000000393 21 6 -0.000000260 -0.000000782 -0.000000476 22 6 -0.000000391 -0.000000953 -0.000000431 23 6 -0.000000347 -0.000000924 -0.000000507 24 6 -0.000000249 -0.000000696 -0.000000594 25 6 -0.000000250 -0.000000504 -0.000000420 26 6 0.000000192 0.000000491 0.000000173 27 6 0.000000188 0.000000558 0.000000145 28 6 0.000000208 0.000000837 0.000000182 29 6 0.000000289 0.000000940 0.000000382 30 6 0.000000271 0.000000867 0.000000391 31 6 0.000000182 0.000000676 0.000000195 32 1 0.000000131 -0.000000293 0.000000735 33 1 0.000000270 0.000000311 0.000000817 34 1 -0.000000018 0.000000011 -0.000000125 35 1 0.000000092 0.000000345 -0.000000003 36 1 -0.000000181 -0.000000489 -0.000000374 37 1 -0.000000244 -0.000000838 -0.000000355 38 1 -0.000000345 -0.000001170 -0.000000461 39 1 -0.000000239 -0.000000683 -0.000000516 40 1 -0.000000153 -0.000000340 -0.000000402 41 1 0.000000108 0.000000467 0.000000108 42 1 0.000000331 0.000001135 0.000000418 43 1 0.000000312 0.000000980 0.000000454 44 1 0.000000145 0.000000138 0.000000438 45 1 0.000000027 -0.000000066 0.000000299 46 1 0.000000005 0.000000353 -0.000000379 47 1 -0.000000010 0.000000418 -0.000000457 48 1 0.000000063 0.000000601 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000445 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 0.000000036 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= -8.64D-12 DEPred=-2.47D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.82281894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.481303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977245 6.694370 2 9 0 -2.005370 10.811611 2.790470 3 9 0 2.380430 9.362865 -0.051220 4 8 0 1.084754 8.431522 4.468645 5 7 0 1.112912 11.206997 5.095351 6 7 0 2.111544 10.935089 5.962625 7 7 0 2.702781 12.624641 4.577909 8 7 0 -0.487057 7.380675 6.491407 9 7 0 3.763373 4.203130 11.978403 10 6 0 3.037990 11.809901 5.611578 11 6 0 1.483544 12.211768 4.279371 12 6 0 -0.111170 10.438706 5.109429 13 6 0 -0.054417 9.196617 4.176825 14 6 0 -1.350909 8.340587 4.375885 15 6 0 -1.363111 7.114366 3.453559 16 6 0 -1.472200 7.893352 5.806944 17 6 0 -2.182728 7.278561 8.051755 18 6 0 -0.862549 7.032622 7.771372 19 6 0 2.980396 4.686044 11.266895 20 6 0 0.125101 6.437944 8.682746 21 6 0 -0.109192 6.369112 10.064294 22 6 0 0.820805 5.793647 10.914438 23 6 0 2.016784 5.278598 10.393133 24 6 0 2.266421 5.349694 9.015739 25 6 0 1.326844 5.924534 8.174060 26 6 0 0.065212 9.648514 2.725258 27 6 0 1.182089 9.293444 1.967006 28 6 0 1.293245 9.720937 0.652487 29 6 0 0.324973 10.502243 0.040653 30 6 0 -0.793880 10.863902 0.784494 31 6 0 -0.902675 10.436146 2.097906 32 1 0 3.987988 11.865127 6.126105 33 1 0 0.841850 12.607249 3.504409 34 1 0 0.914043 7.995896 5.326336 35 1 0 -2.211644 8.972415 4.139678 36 1 0 -2.732904 7.070627 8.958189 37 1 0 -1.018917 6.784547 10.485367 38 1 0 0.632219 5.747672 11.981606 39 1 0 3.191817 4.952210 8.612755 40 1 0 1.515713 5.973333 7.107561 41 1 0 1.958474 8.684673 2.413068 42 1 0 0.446207 10.817719 -0.989484 43 1 0 -1.583702 11.472979 0.358739 44 1 0 -0.939512 11.090516 4.826729 45 1 0 -0.259657 10.114523 6.140916 46 1 0 -0.479554 6.497708 3.633352 47 1 0 -2.255039 6.509368 3.635956 48 1 0 -1.366250 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642856 4.246170 4.793261 0.000000 5 N 5.441772 3.897754 5.612006 2.845490 0.000000 6 N 5.920289 5.198730 6.221777 3.090974 1.350321 7 N 7.628564 5.352448 5.672030 4.495798 2.192064 8 N 2.556261 5.270060 7.413334 2.768833 4.376027 9 N 9.350309 12.703091 13.162340 9.025007 10.171308 10 C 7.203523 5.864359 6.203841 4.066309 2.082285 11 C 6.599082 4.043487 5.260672 3.805932 1.346386 12 C 4.088022 3.017386 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879388 2.439124 3.847642 15 C 3.716402 3.810749 5.599403 2.959281 5.057252 16 C 1.738193 4.230795 7.163819 2.935760 4.262559 17 C 1.715142 6.339954 9.530211 4.984418 5.918967 18 C 2.543650 6.355800 8.782931 4.081288 5.337503 19 C 8.190297 11.585777 12.261009 7.989885 9.170512 20 C 3.983503 7.641125 9.482818 4.759615 6.048888 21 C 4.700518 8.731541 10.839022 6.081967 7.041951 22 C 6.074956 9.958217 11.636898 6.969670 7.953079 23 C 6.765799 10.227044 11.220427 6.775630 8.001837 24 C 6.297189 9.318515 9.916062 5.618724 7.141990 25 C 4.981781 7.998139 8.977048 4.480368 6.117895 26 C 5.265522 2.375786 3.626384 2.357951 3.023885 27 C 6.424482 3.625302 2.348207 2.647750 3.667834 28 C 7.594248 4.079387 1.343648 4.033500 4.688276 29 C 7.840136 3.617692 2.351920 4.946945 5.164057 30 C 6.926089 2.344009 3.609401 4.797782 4.726209 31 C 5.605757 1.355196 4.068102 3.686298 3.693436 32 H 7.985906 6.939503 6.856012 4.792243 3.124365 33 H 6.789739 3.441030 5.053291 4.292487 2.136650 34 H 4.112715 4.783497 5.739077 0.977009 3.225535 35 H 2.843150 2.290317 6.229222 3.356639 4.118171 36 H 2.449579 7.250174 10.609900 6.048351 6.842614 37 H 4.424841 8.740811 11.367627 6.583228 7.290750 38 H 6.772131 10.820228 12.685218 7.990771 8.800898 39 H 7.122529 9.759218 9.755853 5.806804 7.471033 40 H 4.925249 7.378634 7.967735 3.632120 5.621608 41 H 6.562393 4.514240 2.590502 2.247860 3.777795 42 H 8.873689 4.505365 2.595797 5.991064 6.133615 43 H 7.366600 2.555098 4.509434 5.767361 5.456919 44 H 4.157022 2.315209 6.148266 3.360971 2.073202 45 H 3.491428 3.841736 6.773300 2.726981 2.042217 46 H 4.211113 4.652776 5.474002 2.623816 5.181774 47 H 3.465803 4.391637 6.574594 3.942368 5.961597 48 H 4.611161 3.471378 4.882541 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434659 6.429286 0.000000 9 N 9.178093 11.261172 7.633483 0.000000 10 C 1.321678 1.358174 5.728708 9.946135 0.000000 11 C 2.204004 1.321411 5.667083 11.340678 2.086281 12 C 2.432036 3.602658 3.376790 10.053720 3.471245 13 C 3.301932 4.417506 2.973569 10.018734 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939652 3.172840 10.364800 6.787841 16 C 4.703151 6.428537 1.304543 8.894709 5.976566 17 C 6.014601 8.032208 2.306601 7.760989 7.330989 18 C 5.229345 7.360737 1.378566 6.863255 6.534624 19 C 8.242618 10.384648 6.487647 1.162970 9.095893 20 C 5.618660 7.859348 2.462813 5.393771 6.839220 21 C 6.527136 8.782895 3.732501 4.832395 7.702832 22 C 7.254026 9.505572 4.877742 3.510052 8.320550 23 C 7.185699 9.394241 5.090325 2.592351 8.158680 24 C 6.367270 8.532854 4.251915 3.511815 7.342881 25 C 5.532799 7.727673 2.870872 4.834555 6.643183 26 C 4.040209 4.387074 4.430798 11.355584 4.673311 27 C 4.418581 4.497354 5.187961 11.523991 4.802065 28 C 5.508297 5.082049 6.537529 12.838383 5.656897 29 C 6.200721 5.544839 7.212198 13.928793 6.332900 30 C 5.937979 5.451316 6.692971 13.799928 6.235293 31 C 4.926511 4.892774 5.367634 12.579614 5.455449 32 H 2.100652 2.150704 6.345848 9.643964 1.081798 33 H 3.232811 2.148434 6.164838 12.287110 3.146260 34 H 3.236932 5.018467 1.923270 8.170296 4.374831 35 H 5.085782 6.138597 3.322419 10.949544 6.146256 36 H 6.883033 8.920795 3.350368 7.716595 8.183137 37 H 6.890717 9.102515 4.073077 5.635881 8.091137 38 H 8.082440 10.314778 5.836246 3.491381 9.116777 39 H 6.632120 8.682473 4.892001 3.495051 7.487233 40 H 5.126882 7.214442 2.524153 5.648955 6.214566 41 H 4.205610 4.556740 4.930912 10.716227 4.600312 42 H 7.149751 6.273193 8.285408 14.930588 7.160710 43 H 6.734071 6.123860 7.453805 14.712529 7.004703 44 H 3.259350 3.960019 4.091306 10.986339 4.117526 45 H 2.515494 4.185657 2.765589 9.230687 3.745528 46 H 5.641777 6.968411 2.991349 9.638848 6.671273 47 H 6.638331 7.928671 3.469659 10.542126 7.746928 48 H 6.090843 6.953592 4.180230 11.327965 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386292 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211723 4.789066 4.819100 3.915589 4.673557 18 C 6.672464 4.387701 4.272788 3.671321 4.347500 19 C 10.377985 8.975818 8.934453 8.921990 9.263424 20 C 7.387295 5.369406 5.286381 4.934339 5.478752 21 C 8.374889 6.411887 6.531468 6.147078 6.769752 22 C 9.255032 7.492882 7.598792 7.345469 7.885335 23 C 9.259118 7.685859 7.634345 7.544826 7.934193 24 C 8.374612 6.841801 6.603044 6.599906 6.872075 25 C 7.397463 5.642482 5.347176 5.237729 5.561896 26 C 3.316203 2.517892 1.524982 2.537842 2.998739 27 C 3.735575 3.585940 2.534092 3.623080 3.665551 28 C 4.403946 4.727780 3.809470 4.770808 4.657944 29 C 4.715028 5.087901 4.353908 5.125970 5.096593 30 C 4.383785 4.399084 3.851565 4.424420 4.637559 31 C 3.688586 3.113800 2.564738 3.127534 3.617184 32 H 3.130946 4.457736 5.221272 6.632456 7.638488 33 H 1.081084 2.861278 3.589965 4.875660 5.919139 34 H 4.381101 2.658089 1.923804 2.480358 3.077307 35 H 4.916028 2.739054 2.169165 1.093557 2.154789 36 H 8.130258 5.747208 5.878398 4.951789 5.672671 37 H 8.615766 6.563352 6.822466 6.313260 7.047948 38 H 10.091269 8.353757 8.560449 8.276654 8.864355 39 H 8.625403 7.299634 6.944818 7.075911 7.213847 40 H 6.849654 5.155467 4.630775 4.613400 4.789709 41 H 4.018587 3.824974 2.724822 3.863038 3.818562 42 H 5.547997 6.136045 5.437770 6.176811 6.060452 43 H 5.032412 5.080071 4.700885 5.099367 5.350148 44 H 2.725437 1.091295 2.189206 2.816845 4.227860 45 H 3.301899 1.091380 2.177689 2.730021 4.176176 46 H 6.076312 4.224449 2.785716 2.169520 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880676 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299707 6.767792 27 C 4.873462 7.239193 6.556106 10.533280 7.373756 28 C 6.128310 8.532101 7.909046 11.868542 8.753723 29 C 6.579229 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221718 7.968681 12.739381 9.100331 31 C 4.532894 6.859825 6.616177 11.498360 7.771877 32 H 6.759477 7.926062 7.041855 8.887193 7.135309 33 H 5.733875 7.630291 7.224155 11.294913 8.086361 34 H 2.436320 4.187179 3.172125 7.107403 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583559 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768501 6.907816 42 H 7.643536 10.058873 9.632881 13.936943 10.622503 43 H 6.519901 8.782623 8.670869 13.633831 9.877281 44 H 3.386213 5.145617 5.014315 9.892355 6.135853 45 H 2.552528 3.923287 3.538358 8.138919 4.486221 46 H 2.767250 4.799252 4.189992 8.574635 5.085820 47 H 2.690992 4.482875 4.394826 9.432154 5.580346 48 H 3.436270 5.707382 5.404082 10.242605 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930657 6.719314 27 C 8.705469 9.614346 9.370983 8.149453 7.063854 28 C 10.088789 10.997929 10.730241 9.486771 8.425430 29 C 10.851021 11.859845 11.718469 10.529490 9.386771 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979628 10.112093 10.194819 9.152681 7.889553 32 H 7.905846 8.355959 8.091696 7.332438 6.823962 33 H 9.102248 10.066486 10.126406 9.223679 8.166979 34 H 5.112894 6.007119 5.854244 4.737405 3.545487 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051278 8.676761 7.403525 6.419218 42 H 11.928310 12.926136 12.755882 11.546296 10.425417 43 H 11.064423 12.225353 12.329757 11.281034 10.016775 44 H 7.100224 8.259282 8.573385 7.796336 6.559601 45 H 5.426199 6.528697 6.830059 6.111405 4.920028 46 H 6.442882 7.429728 7.308390 6.150480 4.920329 47 H 6.778486 7.934065 8.088430 7.122536 5.810878 48 H 7.832890 8.935627 8.935815 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645113 5.637795 6.466814 7.232417 7.238890 33 H 3.156636 3.668879 4.082648 4.086051 3.621162 34 H 3.196446 3.611174 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315330 9.603057 10.032399 9.217268 37 H 8.342478 9.148850 10.519221 11.167782 10.526097 38 H 10.060718 10.638001 12.023840 12.856388 12.392937 39 H 8.154358 8.188486 9.471600 10.606724 10.588463 40 H 5.900465 6.128601 7.467397 8.477622 8.320641 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988568 4.928006 4.985129 4.051201 45 H 3.462575 4.491584 5.717453 6.140466 5.434908 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008388 4.727613 5.639644 5.960345 5.406273 48 H 2.666762 3.192208 3.928298 4.235707 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495149 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435995 5.005969 4.958751 0.000000 35 H 2.832797 7.123841 4.789510 3.483055 0.000000 36 H 7.857476 8.728019 8.554341 5.229407 5.206396 37 H 9.148617 8.359699 9.279013 5.640860 6.817415 38 H 11.046503 9.108860 10.906906 7.030402 8.943286 39 H 9.448898 7.389570 9.498271 5.025219 8.085039 40 H 7.131756 6.464414 7.579290 2.761436 5.629922 41 H 3.369445 5.293474 4.221905 3.170550 4.522595 42 H 3.390731 8.017037 4.853249 6.933335 6.064455 43 H 2.136240 8.028700 4.130994 6.557886 4.576312 44 H 2.806427 5.154480 2.687426 3.641696 2.564510 45 H 4.106439 4.594271 3.791856 2.555327 3.019871 46 H 4.248284 7.414981 6.252137 2.655725 3.062789 47 H 4.428778 8.594207 6.840481 3.887188 2.514402 48 H 3.065556 7.890614 5.742591 3.750285 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811206 10.096626 7.340881 5.439272 42 H 11.095208 12.250929 13.927999 11.582122 9.496002 43 H 9.728921 11.173584 13.144599 11.552263 9.241163 44 H 6.036946 7.111108 9.066895 8.311478 6.116853 45 H 4.829004 5.526253 7.347006 6.683722 4.608232 46 H 5.810311 6.879193 8.455291 6.376675 4.040568 47 H 5.373037 6.965497 8.863765 7.540657 5.153440 48 H 6.703479 8.112983 9.925169 8.087689 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985229 4.530364 0.000000 45 H 4.567432 7.199676 6.085398 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767557 4.406539 47 H 4.897051 6.874105 5.985673 4.912786 4.822190 48 H 3.556633 5.132396 4.544119 4.416969 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584273443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000007 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2573. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2573. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2849 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000070 -0.000000026 -0.000000319 2 9 0.000000244 0.000000531 0.000000353 3 9 0.000000260 0.000000882 0.000000191 4 8 0.000000120 0.000000099 0.000000031 5 7 0.000000203 0.000000006 0.000000478 6 7 -0.000000004 0.000000036 0.000000433 7 7 0.000000329 0.000000108 0.000000851 8 7 -0.000000192 -0.000000075 -0.000000232 9 7 -0.000000458 -0.000001267 -0.000000682 10 6 0.000000205 -0.000000230 0.000000738 11 6 0.000000119 0.000000053 0.000000723 12 6 -0.000000014 0.000000019 0.000000348 13 6 -0.000000018 0.000000305 0.000000002 14 6 0.000000023 0.000000347 -0.000000111 15 6 0.000000069 0.000000377 -0.000000307 16 6 0.000000067 -0.000000076 -0.000000111 17 6 -0.000000164 -0.000000382 -0.000000198 18 6 -0.000000075 -0.000000326 -0.000000512 19 6 -0.000000328 -0.000001168 -0.000000519 20 6 -0.000000171 -0.000000599 -0.000000347 21 6 -0.000000252 -0.000000806 -0.000000346 22 6 -0.000000289 -0.000000984 -0.000000469 23 6 -0.000000343 -0.000000914 -0.000000593 24 6 -0.000000258 -0.000000718 -0.000000454 25 6 -0.000000192 -0.000000518 -0.000000410 26 6 0.000000056 0.000000510 0.000000209 27 6 0.000000115 0.000000617 0.000000199 28 6 0.000000258 0.000000761 0.000000335 29 6 0.000000252 0.000000983 0.000000304 30 6 0.000000258 0.000000880 0.000000349 31 6 0.000000243 0.000000597 0.000000429 32 1 0.000000122 -0.000000239 0.000000725 33 1 0.000000217 0.000000335 0.000000676 34 1 -0.000000011 -0.000000007 -0.000000014 35 1 0.000000022 0.000000330 -0.000000029 36 1 -0.000000198 -0.000000494 -0.000000357 37 1 -0.000000260 -0.000000829 -0.000000349 38 1 -0.000000343 -0.000001168 -0.000000480 39 1 -0.000000272 -0.000000676 -0.000000527 40 1 -0.000000174 -0.000000345 -0.000000407 41 1 0.000000127 0.000000476 0.000000053 42 1 0.000000324 0.000001136 0.000000394 43 1 0.000000302 0.000000981 0.000000451 44 1 0.000000114 0.000000205 0.000000363 45 1 0.000000057 -0.000000154 0.000000213 46 1 -0.000000055 0.000000360 -0.000000401 47 1 -0.000000032 0.000000445 -0.000000436 48 1 0.000000068 0.000000625 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000445 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 0.000000043 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= 4.46D-11 DEPred=-8.48D-12 R=-5.25D+00 Trust test=-5.25D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.37953993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 -0.00000 0.00000 -0.00000 -0.00000 0.03942 D14 -1.56873 -0.00000 0.00000 -0.00003 -0.00003 -1.56875 D15 2.56799 -0.00000 0.00000 -0.00003 -0.00003 2.56796 D16 0.52851 -0.00000 0.00000 -0.00003 -0.00003 0.52848 D17 1.53703 -0.00000 0.00000 -0.00003 -0.00003 1.53700 D18 -0.60944 -0.00000 0.00000 -0.00003 -0.00003 -0.60947 D19 -2.64892 -0.00000 0.00000 -0.00003 -0.00003 -2.64895 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000018 0.000004 NO Predicted change in Energy=-9.284108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977252 6.694372 2 9 0 -2.005378 10.811605 2.790463 3 9 0 2.380428 9.362864 -0.051221 4 8 0 1.084753 8.431535 4.468650 5 7 0 1.112906 11.207000 5.095356 6 7 0 2.111513 10.935106 5.962666 7 7 0 2.702802 12.624618 4.577924 8 7 0 -0.487056 7.380680 6.491406 9 7 0 3.763377 4.203120 11.978392 10 6 0 3.037975 11.809902 5.611622 11 6 0 1.483570 12.211747 4.279362 12 6 0 -0.111181 10.438717 5.109421 13 6 0 -0.054421 9.196623 4.176823 14 6 0 -1.350909 8.340590 4.375885 15 6 0 -1.363108 7.114366 3.453561 16 6 0 -1.472199 7.893356 5.806944 17 6 0 -2.182723 7.278569 8.051757 18 6 0 -0.862545 7.032628 7.771372 19 6 0 2.980401 4.686037 11.266886 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109183 6.369119 10.064293 22 6 0 0.820814 5.793651 10.914435 23 6 0 2.016788 5.278595 10.393126 24 6 0 2.266421 5.349688 9.015731 25 6 0 1.326844 5.924531 8.174055 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182087 9.293446 1.967005 28 6 0 1.293241 9.720935 0.652485 29 6 0 0.324967 10.502236 0.040648 30 6 0 -0.793888 10.863893 0.784487 31 6 0 -0.902681 10.436142 2.097901 32 1 0 3.987960 11.865134 6.126175 33 1 0 0.841901 12.607213 3.504371 34 1 0 0.914042 7.995909 5.326341 35 1 0 -2.211647 8.972414 4.139676 36 1 0 -2.732898 7.070635 8.958192 37 1 0 -1.018905 6.784559 10.485368 38 1 0 0.632232 5.747679 11.981604 39 1 0 3.191813 4.952198 8.612744 40 1 0 1.515709 5.973327 7.107555 41 1 0 1.958474 8.684679 2.413068 42 1 0 0.446200 10.817709 -0.989490 43 1 0 -1.583711 11.472967 0.358730 44 1 0 -0.939516 11.090530 4.826709 45 1 0 -0.259681 10.114538 6.140908 46 1 0 -0.479550 6.497710 3.633357 47 1 0 -2.255036 6.509368 3.635959 48 1 0 -1.366246 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246169 4.793264 0.000000 5 N 5.441762 3.897764 5.612014 2.845480 0.000000 6 N 5.920259 5.198741 6.221824 3.090985 1.350321 7 N 7.628555 5.352475 5.672032 4.495772 2.192064 8 N 2.556261 5.270059 7.413332 2.768831 4.376021 9 N 9.350309 12.703095 13.162335 9.025006 10.171307 10 C 7.203499 5.864379 6.203882 4.066304 2.082285 11 C 6.599083 4.043510 5.260650 3.805901 1.346386 12 C 4.088018 3.017382 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881852 1.402940 2.499594 14 C 2.847954 3.007957 5.879387 2.439125 3.847640 15 C 3.716404 3.810746 5.599402 2.959284 5.057251 16 C 1.738193 4.230793 7.163818 2.935758 4.262553 17 C 1.715143 6.339953 9.530209 4.984415 5.918957 18 C 2.543650 6.355799 8.782928 4.081285 5.337494 19 C 8.190297 11.585780 12.261004 7.989884 9.170511 20 C 3.983503 7.641126 9.482814 4.759612 6.048881 21 C 4.700519 8.731543 10.839017 6.081963 7.041940 22 C 6.074957 9.958219 11.636893 6.969666 7.953071 23 C 6.765799 10.227047 11.220422 6.775628 8.001834 24 C 6.297189 9.318517 9.916058 5.618725 7.141991 25 C 4.981781 7.998140 8.977045 4.480369 6.117894 26 C 5.265520 2.375785 3.626384 2.357952 3.023892 27 C 6.424481 3.625302 2.348207 2.647752 3.667840 28 C 7.594247 4.079387 1.343649 4.033502 4.688285 29 C 7.840135 3.617693 2.351920 4.946946 5.164070 30 C 6.926087 2.344010 3.609401 4.797782 4.726222 31 C 5.605755 1.355196 4.068102 3.686298 3.693447 32 H 7.985873 6.939524 6.856073 4.792244 3.124366 33 H 6.789755 3.441056 5.053227 4.292446 2.136650 34 H 4.112710 4.783495 5.739079 0.977009 3.225524 35 H 2.843150 2.290315 6.229223 3.356640 4.118174 36 H 2.449580 7.250174 10.609898 6.048347 6.842603 37 H 4.424842 8.740812 11.367622 6.583222 7.290736 38 H 6.772132 10.820231 12.685213 7.990766 8.800888 39 H 7.122528 9.759221 9.755850 5.806807 7.471038 40 H 4.925248 7.378636 7.967733 3.632125 5.621612 41 H 6.562392 4.514240 2.590502 2.247862 3.777797 42 H 8.873687 4.505366 2.595797 5.991066 6.133629 43 H 7.366598 2.555099 4.509434 5.767361 5.456933 44 H 4.157034 2.315201 6.148256 3.360971 2.073204 45 H 3.491413 3.841723 6.773304 2.726986 2.042216 46 H 4.211114 4.652774 5.474002 2.623821 5.181773 47 H 3.465807 4.391632 6.574592 3.942371 5.961595 48 H 4.611164 3.471374 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434645 6.429268 0.000000 9 N 9.178085 11.261144 7.633483 0.000000 10 C 1.321678 1.358174 5.728688 9.946109 0.000000 11 C 2.204004 1.321411 5.667072 11.340664 2.086282 12 C 2.432036 3.602659 3.376796 10.053736 3.471245 13 C 3.301942 4.417500 2.973570 10.018738 4.295438 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741659 6.939646 3.172837 10.364792 6.787843 16 C 4.703135 6.428527 1.304543 8.894709 5.976550 17 C 6.014568 8.032192 2.306601 7.760989 7.330957 18 C 5.229319 7.360717 1.378566 6.863256 6.534594 19 C 8.242608 10.384621 6.487647 1.162970 9.095866 20 C 5.618637 7.859324 2.462813 5.393771 6.839189 21 C 6.527104 8.782868 3.732501 4.832395 7.702792 22 C 7.253998 9.505544 4.877742 3.510052 8.320511 23 C 7.185685 9.394213 5.090325 2.592351 8.158650 24 C 6.367269 8.532829 4.251915 3.511815 7.342862 25 C 5.532795 7.727651 2.870872 4.834555 6.643164 26 C 4.040236 4.387080 4.430797 11.355585 4.673334 27 C 4.418618 4.497352 5.187959 11.523990 4.802094 28 C 5.508339 5.082058 6.537527 12.838381 5.656936 29 C 6.200760 5.544861 7.212196 13.928792 6.332942 30 C 5.938009 5.451344 6.692970 13.799929 6.235330 31 C 4.926534 4.892796 5.367633 12.579617 5.455477 32 H 2.100653 2.150704 6.345824 9.643927 1.081798 33 H 3.232811 2.148434 6.164831 12.287099 3.146260 34 H 3.236932 5.018440 1.923267 8.170296 4.374817 35 H 5.085781 6.138604 3.322419 10.949545 6.146259 36 H 6.882996 8.920779 3.350368 7.716594 8.183102 37 H 6.890675 9.102488 4.073077 5.635881 8.091091 38 H 8.082407 10.314748 5.836246 3.491381 9.116733 39 H 6.632131 8.682450 4.892001 3.495051 7.487223 40 H 5.126891 7.214423 2.524153 5.648955 6.214557 41 H 4.205649 4.556725 4.930910 10.716224 4.600335 42 H 7.149792 6.273219 8.285406 14.930586 7.160756 43 H 6.734098 6.123895 7.453804 14.712531 7.004741 44 H 3.259345 3.960025 4.091323 10.986363 4.117526 45 H 2.515485 4.185657 2.765597 9.230713 3.745523 46 H 5.641788 6.968398 2.991344 9.638837 6.671274 47 H 6.638334 7.928666 3.469657 10.542118 7.746927 48 H 6.090856 6.953589 4.180227 11.327956 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386281 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211721 4.789067 4.819099 3.915589 4.673557 18 C 6.672455 4.387707 4.272788 3.671321 4.347497 19 C 10.377972 8.975833 8.934456 8.921989 9.263417 20 C 7.387284 5.369416 5.286383 4.934339 5.478747 21 C 8.374878 6.411894 6.531468 6.147078 6.769749 22 C 9.255020 7.492892 7.598793 7.345469 7.885330 23 C 9.259105 7.685873 7.634348 7.544825 7.934186 24 C 8.374599 6.841818 6.603048 6.599905 6.872067 25 C 7.397451 5.642497 5.347180 5.237728 5.561889 26 C 3.316195 2.517891 1.524981 2.537841 2.998738 27 C 3.735554 3.585940 2.534092 3.623080 3.665549 28 C 4.403931 4.727779 3.809470 4.770807 4.657942 29 C 4.715028 5.087900 4.353907 5.125969 5.096591 30 C 4.383797 4.399081 3.851564 4.424418 4.637556 31 C 3.688596 3.113797 2.564736 3.127533 3.617182 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861280 3.589945 4.875656 5.919122 34 H 4.381075 2.658091 1.923805 2.480358 3.077308 35 H 4.916037 2.739052 2.169165 1.093557 2.154789 36 H 8.130257 5.747209 5.878397 4.951789 5.672671 37 H 8.615757 6.563356 6.822465 6.313260 7.047947 38 H 10.091258 8.353765 8.560450 8.276654 8.864351 39 H 8.625390 7.299653 6.944823 7.075910 7.213837 40 H 6.849642 5.155484 4.630781 4.613399 4.789700 41 H 4.018556 3.824975 2.724824 3.863038 3.818562 42 H 5.547998 6.136043 5.437770 6.176809 6.060450 43 H 5.032432 5.080068 4.700884 5.099365 5.350145 44 H 2.725447 1.091295 2.189207 2.816852 4.227865 45 H 3.301903 1.091380 2.177689 2.730015 4.176172 46 H 6.076296 4.224452 2.785718 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767792 27 C 4.873461 7.239191 6.556103 10.533278 7.373753 28 C 6.128308 8.532099 7.909043 11.868539 8.753721 29 C 6.579228 8.992131 8.556428 12.919285 9.552184 30 C 5.874460 8.221717 7.968680 12.739382 9.100330 31 C 4.532893 6.859824 6.616177 11.498362 7.771877 32 H 6.759457 7.926019 7.041817 8.887155 7.135268 33 H 5.733877 7.630302 7.224156 11.294903 8.086358 34 H 2.436317 4.187174 3.172120 7.107402 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890205 7.135928 6.276849 9.768498 6.907813 42 H 7.643534 10.058872 9.632879 13.936941 10.622501 43 H 6.519900 8.782623 8.670868 13.633833 9.877282 44 H 3.386227 5.145634 5.014333 9.892379 6.135874 45 H 2.552524 3.923284 3.538365 8.138944 4.486236 46 H 2.767248 4.799250 4.189987 8.574624 5.085813 47 H 2.690992 4.482876 4.394824 9.432146 5.580342 48 H 3.436270 5.707383 5.404079 10.242596 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038866 7.930658 6.719315 27 C 8.705466 9.614343 9.370980 8.149451 7.063853 28 C 10.088786 10.997926 10.730238 9.486769 8.425428 29 C 10.851019 11.859843 11.718468 10.529488 9.386770 30 C 10.333761 11.442485 11.463917 10.369442 9.137862 31 C 8.979628 10.112093 10.194820 9.152683 7.889554 32 H 7.905792 8.355905 8.091655 7.332413 6.823937 33 H 9.102250 10.066484 10.126398 9.223666 8.166967 34 H 5.112888 6.007115 5.854243 4.737406 3.545488 35 H 6.804307 8.074510 8.404142 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676758 7.403523 6.419216 42 H 11.928308 12.926133 12.755880 11.546295 10.425415 43 H 11.064423 12.225354 12.329758 11.281035 10.016775 44 H 7.100244 8.259304 8.573408 7.796359 6.559623 45 H 5.426211 6.528713 6.830082 6.111432 4.920052 46 H 6.442876 7.429720 7.308380 6.150469 4.920318 47 H 6.778483 7.934061 8.088423 7.122527 5.810870 48 H 7.832886 8.935622 8.935808 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645143 5.637837 6.466868 7.232472 7.238935 33 H 3.156606 3.668824 4.082593 4.086016 3.621151 34 H 3.196447 3.611175 4.996443 5.879391 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104269 36 H 7.302353 8.315329 9.603055 10.032398 9.217268 37 H 8.342476 9.148847 10.519217 11.167780 10.526096 38 H 10.060717 10.637998 12.023836 12.856386 12.392937 39 H 8.154360 8.188485 9.471598 10.606723 10.588464 40 H 5.900467 6.128601 7.467395 8.477621 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739522 3.988560 4.927996 4.985116 4.051188 45 H 3.462573 4.491587 5.717454 6.140464 5.434902 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406268 48 H 2.666759 3.192206 3.928295 4.235703 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495181 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005958 4.958720 0.000000 35 H 2.832797 7.123843 4.789522 3.483054 0.000000 36 H 7.857476 8.727970 8.554357 5.229402 5.206397 37 H 9.148616 8.359635 9.279020 5.640853 6.817416 38 H 11.046503 9.108799 10.906908 7.030397 8.943288 39 H 9.448900 7.389558 9.498253 5.025223 8.085040 40 H 7.131758 6.464405 7.579274 2.761443 5.629921 41 H 3.369445 5.293512 4.221842 3.170552 4.522596 42 H 3.390731 8.017098 4.853215 6.933336 6.064455 43 H 2.136241 8.028745 4.131001 6.557885 4.576311 44 H 2.806416 5.154478 2.687443 3.641701 2.564517 45 H 4.106432 4.594264 3.791864 2.555335 3.019859 46 H 4.248283 7.414987 6.252111 2.655728 3.062789 47 H 4.428774 8.594208 6.840471 3.887190 2.514400 48 H 3.065553 7.890629 5.742570 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811201 10.096621 7.340880 5.439272 42 H 11.095207 12.250927 13.927997 11.582121 9.496001 43 H 9.728921 11.173584 13.144601 11.552265 9.241163 44 H 6.036963 7.111126 9.066916 8.311502 6.116875 45 H 4.828999 5.526257 7.347020 6.683752 4.608259 46 H 5.810309 6.879189 8.455284 6.376662 4.040555 47 H 5.373039 6.965498 8.863762 7.540646 5.153430 48 H 6.703479 8.112982 9.925165 8.087678 5.702436 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985216 4.530351 0.000000 45 H 4.567439 7.199673 6.085390 1.772528 0.000000 46 H 3.495125 6.394538 6.057684 4.767562 4.406541 47 H 4.897051 6.874100 5.985668 4.912792 4.822185 48 H 3.556631 5.132392 4.544115 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586816194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000008 0.000004 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3144 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000075 -0.000000135 -0.000000133 2 9 0.000000128 0.000000615 0.000000266 3 9 0.000000201 0.000000899 0.000000255 4 8 -0.000000080 0.000000202 -0.000000010 5 7 0.000000142 0.000000133 0.000000507 6 7 0.000000140 -0.000000395 0.000000530 7 7 -0.000000016 0.000000068 0.000000641 8 7 -0.000000007 -0.000000229 -0.000000228 9 7 -0.000000364 -0.000001322 -0.000000591 10 6 0.000000021 -0.000000128 0.000000716 11 6 0.000000274 0.000000243 0.000000688 12 6 0.000000202 0.000000146 0.000000333 13 6 0.000000165 0.000000166 0.000000203 14 6 0.000000028 0.000000189 -0.000000063 15 6 -0.000000042 0.000000470 -0.000000313 16 6 -0.000000125 0.000000101 -0.000000234 17 6 -0.000000125 -0.000000330 -0.000000402 18 6 -0.000000179 -0.000000379 -0.000000135 19 6 -0.000000446 -0.000001083 -0.000000674 20 6 -0.000000237 -0.000000525 -0.000000401 21 6 -0.000000255 -0.000000784 -0.000000452 22 6 -0.000000318 -0.000000993 -0.000000459 23 6 -0.000000276 -0.000000969 -0.000000446 24 6 -0.000000259 -0.000000702 -0.000000502 25 6 -0.000000225 -0.000000522 -0.000000428 26 6 0.000000258 0.000000470 0.000000178 27 6 0.000000185 0.000000546 0.000000155 28 6 0.000000223 0.000000838 0.000000158 29 6 0.000000295 0.000000942 0.000000384 30 6 0.000000248 0.000000873 0.000000410 31 6 0.000000173 0.000000692 0.000000149 32 1 0.000000137 -0.000000289 0.000000728 33 1 0.000000291 0.000000302 0.000000824 34 1 -0.000000014 0.000000012 -0.000000148 35 1 0.000000118 0.000000331 0.000000010 36 1 -0.000000183 -0.000000488 -0.000000373 37 1 -0.000000248 -0.000000833 -0.000000360 38 1 -0.000000357 -0.000001160 -0.000000481 39 1 -0.000000258 -0.000000672 -0.000000524 40 1 -0.000000155 -0.000000335 -0.000000407 41 1 0.000000108 0.000000466 0.000000120 42 1 0.000000334 0.000001134 0.000000419 43 1 0.000000314 0.000000980 0.000000449 44 1 0.000000148 0.000000126 0.000000456 45 1 0.000000030 -0.000000030 0.000000293 46 1 0.000000017 0.000000352 -0.000000375 47 1 -0.000000002 0.000000414 -0.000000465 48 1 0.000000061 0.000000591 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001322 RMS 0.000000446 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 0.000000050 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= -2.36D-11 DEPred=-9.28D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.85271515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -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 0.000018 0.000004 NO Predicted change in Energy=-9.468961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977245 6.694370 2 9 0 -2.005370 10.811611 2.790469 3 9 0 2.380432 9.362865 -0.051218 4 8 0 1.084753 8.431522 4.468646 5 7 0 1.112911 11.206997 5.095350 6 7 0 2.111544 10.935090 5.962625 7 7 0 2.702780 12.624641 4.577908 8 7 0 -0.487058 7.380675 6.491407 9 7 0 3.763373 4.203129 11.978402 10 6 0 3.037989 11.809902 5.611577 11 6 0 1.483544 12.211768 4.279370 12 6 0 -0.111171 10.438706 5.109429 13 6 0 -0.054417 9.196617 4.176826 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363111 7.114366 3.453559 16 6 0 -1.472200 7.893352 5.806945 17 6 0 -2.182728 7.278561 8.051755 18 6 0 -0.862549 7.032622 7.771372 19 6 0 2.980397 4.686043 11.266894 20 6 0 0.125101 6.437944 8.682746 21 6 0 -0.109191 6.369112 10.064294 22 6 0 0.820806 5.793647 10.914438 23 6 0 2.016784 5.278598 10.393133 24 6 0 2.266421 5.349694 9.015739 25 6 0 1.326844 5.924534 8.174060 26 6 0 0.065212 9.648514 2.725259 27 6 0 1.182089 9.293444 1.967007 28 6 0 1.293246 9.720937 0.652488 29 6 0 0.324974 10.502243 0.040654 30 6 0 -0.793880 10.863901 0.784494 31 6 0 -0.902675 10.436146 2.097906 32 1 0 3.987988 11.865129 6.126104 33 1 0 0.841849 12.607248 3.504408 34 1 0 0.914043 7.995896 5.326336 35 1 0 -2.211644 8.972415 4.139678 36 1 0 -2.732903 7.070627 8.958190 37 1 0 -1.018916 6.784547 10.485367 38 1 0 0.632220 5.747672 11.981606 39 1 0 3.191816 4.952209 8.612754 40 1 0 1.515712 5.973332 7.107561 41 1 0 1.958475 8.684673 2.413069 42 1 0 0.446209 10.817719 -0.989483 43 1 0 -1.583701 11.472979 0.358738 44 1 0 -0.939512 11.090516 4.826730 45 1 0 -0.259657 10.114524 6.140917 46 1 0 -0.479554 6.497708 3.633352 47 1 0 -2.255040 6.509368 3.635957 48 1 0 -1.366251 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793261 0.000000 5 N 5.441772 3.897754 5.612005 2.845490 0.000000 6 N 5.920289 5.198731 6.221776 3.090975 1.350321 7 N 7.628564 5.352448 5.672028 4.495798 2.192064 8 N 2.556261 5.270061 7.413334 2.768833 4.376028 9 N 9.350309 12.703092 13.162338 9.025007 10.171308 10 C 7.203524 5.864359 6.203839 4.066310 2.082285 11 C 6.599082 4.043487 5.260670 3.805931 1.346386 12 C 4.088022 3.017387 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879388 2.439124 3.847642 15 C 3.716402 3.810749 5.599404 2.959281 5.057252 16 C 1.738193 4.230796 7.163819 2.935759 4.262560 17 C 1.715142 6.339955 9.530211 4.984418 5.918967 18 C 2.543650 6.355801 8.782931 4.081288 5.337504 19 C 8.190297 11.585778 12.261007 7.989885 9.170513 20 C 3.983503 7.641126 9.482817 4.759615 6.048889 21 C 4.700518 8.731542 10.839021 6.081967 7.041951 22 C 6.074956 9.958218 11.636897 6.969670 7.953080 23 C 6.765799 10.227045 11.220425 6.775630 8.001838 24 C 6.297189 9.318515 9.916060 5.618724 7.141991 25 C 4.981781 7.998139 8.977046 4.480368 6.117895 26 C 5.265522 2.375786 3.626384 2.357951 3.023884 27 C 6.424482 3.625303 2.348207 2.647750 3.667833 28 C 7.594249 4.079387 1.343648 4.033500 4.688275 29 C 7.840137 3.617692 2.351920 4.946945 5.164057 30 C 6.926090 2.344009 3.609401 4.797781 4.726209 31 C 5.605758 1.355196 4.068102 3.686298 3.693436 32 H 7.985906 6.939503 6.856010 4.792243 3.124365 33 H 6.789739 3.441029 5.053290 4.292487 2.136650 34 H 4.112715 4.783498 5.739076 0.977009 3.225535 35 H 2.843150 2.290318 6.229223 3.356639 4.118171 36 H 2.449579 7.250175 10.609900 6.048350 6.842615 37 H 4.424841 8.740812 11.367626 6.583228 7.290750 38 H 6.772131 10.820230 12.685217 7.990771 8.800899 39 H 7.122529 9.759219 9.755852 5.806804 7.471034 40 H 4.925249 7.378635 7.967734 3.632120 5.621609 41 H 6.562392 4.514240 2.590502 2.247859 3.777794 42 H 8.873689 4.505365 2.595797 5.991064 6.133615 43 H 7.366601 2.555098 4.509434 5.767361 5.456918 44 H 4.157022 2.315211 6.148267 3.360971 2.073202 45 H 3.491429 3.841738 6.773300 2.726981 2.042217 46 H 4.211113 4.652776 5.474002 2.623816 5.181774 47 H 3.465803 4.391637 6.574594 3.942368 5.961597 48 H 4.611161 3.471377 4.882542 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434660 6.429287 0.000000 9 N 9.178094 11.261174 7.633483 0.000000 10 C 1.321678 1.358174 5.728709 9.946137 0.000000 11 C 2.204004 1.321411 5.667083 11.340679 2.086281 12 C 2.432036 3.602658 3.376790 10.053720 3.471244 13 C 3.301932 4.417506 2.973569 10.018734 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939652 3.172840 10.364800 6.787841 16 C 4.703151 6.428538 1.304543 8.894709 5.976566 17 C 6.014602 8.032209 2.306601 7.760989 7.330989 18 C 5.229345 7.360738 1.378566 6.863255 6.534625 19 C 8.242619 10.384650 6.487646 1.162970 9.095895 20 C 5.618661 7.859349 2.462813 5.393771 6.839221 21 C 6.527137 8.782896 3.732501 4.832395 7.702833 22 C 7.254027 9.505574 4.877742 3.510052 8.320551 23 C 7.185700 9.394242 5.090325 2.592351 8.158681 24 C 6.367272 8.532855 4.251915 3.511815 7.342883 25 C 5.532800 7.727675 2.870872 4.834555 6.643185 26 C 4.040209 4.387073 4.430798 11.355583 4.673311 27 C 4.418580 4.497353 5.187960 11.523990 4.802064 28 C 5.508296 5.082048 6.537529 12.838382 5.656895 29 C 6.200720 5.544837 7.212198 13.928792 6.332899 30 C 5.937979 5.451314 6.692971 13.799928 6.235292 31 C 4.926511 4.892773 5.367634 12.579614 5.455449 32 H 2.100652 2.150704 6.345850 9.643966 1.081798 33 H 3.232811 2.148434 6.164838 12.287110 3.146260 34 H 3.236933 5.018467 1.923270 8.170296 4.374832 35 H 5.085783 6.138597 3.322419 10.949544 6.146257 36 H 6.883034 8.920796 3.350368 7.716595 8.183138 37 H 6.890718 9.102516 4.073077 5.635881 8.091138 38 H 8.082441 10.314780 5.836246 3.491381 9.116778 39 H 6.632122 8.682474 4.892001 3.495051 7.487235 40 H 5.126884 7.214443 2.524153 5.648954 6.214567 41 H 4.205609 4.556739 4.930911 10.716225 4.600311 42 H 7.149750 6.273191 8.285408 14.930586 7.160709 43 H 6.734070 6.123859 7.453805 14.712528 7.004702 44 H 3.259350 3.960019 4.091306 10.986339 4.117526 45 H 2.515494 4.185657 2.765589 9.230687 3.745528 46 H 5.641778 6.968411 2.991348 9.638847 6.671273 47 H 6.638332 7.928671 3.469659 10.542126 7.746928 48 H 6.090843 6.953591 4.180230 11.327964 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386292 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789066 4.819100 3.915589 4.673557 18 C 6.672464 4.387701 4.272788 3.671321 4.347500 19 C 10.377986 8.975818 8.934453 8.921990 9.263423 20 C 7.387295 5.369406 5.286381 4.934339 5.478751 21 C 8.374890 6.411887 6.531468 6.147078 6.769752 22 C 9.255032 7.492883 7.598792 7.345469 7.885335 23 C 9.259119 7.685859 7.634345 7.544826 7.934192 24 C 8.374613 6.841802 6.603044 6.599906 6.872075 25 C 7.397464 5.642482 5.347176 5.237729 5.561896 26 C 3.316202 2.517892 1.524982 2.537842 2.998739 27 C 3.735574 3.585939 2.534092 3.623080 3.665551 28 C 4.403944 4.727780 3.809470 4.770808 4.657944 29 C 4.715027 5.087902 4.353908 5.125971 5.096594 30 C 4.383784 4.399085 3.851566 4.424420 4.637559 31 C 3.688585 3.113801 2.564738 3.127535 3.617184 32 H 3.130946 4.457736 5.221272 6.632457 7.638489 33 H 1.081084 2.861278 3.589964 4.875660 5.919138 34 H 4.381101 2.658089 1.923804 2.480358 3.077307 35 H 4.916028 2.739054 2.169165 1.093557 2.154789 36 H 8.130258 5.747208 5.878398 4.951789 5.672671 37 H 8.615766 6.563353 6.822466 6.313260 7.047948 38 H 10.091270 8.353757 8.560449 8.276654 8.864355 39 H 8.625404 7.299634 6.944818 7.075911 7.213846 40 H 6.849655 5.155468 4.630775 4.613400 4.789709 41 H 4.018586 3.824973 2.724822 3.863038 3.818562 42 H 5.547996 6.136045 5.437770 6.176811 6.060453 43 H 5.032411 5.080072 4.700886 5.099367 5.350148 44 H 2.725437 1.091295 2.189206 2.816845 4.227861 45 H 3.301899 1.091380 2.177689 2.730021 4.176176 46 H 6.076312 4.224450 2.785716 2.169520 1.092367 47 H 6.848967 4.712430 3.515193 2.172167 1.093082 48 H 5.880675 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299707 6.767792 27 C 4.873462 7.239192 6.556105 10.533278 7.373755 28 C 6.128310 8.532101 7.909046 11.868541 8.753722 29 C 6.579229 8.992132 8.556430 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739380 9.100331 31 C 4.532894 6.859825 6.616178 11.498360 7.771877 32 H 6.759477 7.926063 7.041856 8.887195 7.135311 33 H 5.733875 7.630291 7.224155 11.294913 8.086361 34 H 2.436320 4.187178 3.172124 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768500 6.907815 42 H 7.643536 10.058874 9.632881 13.936942 10.622503 43 H 6.519902 8.782624 8.670869 13.633831 9.877282 44 H 3.386213 5.145617 5.014314 9.892355 6.135853 45 H 2.552529 3.923288 3.538359 8.138919 4.486221 46 H 2.767249 4.799252 4.189991 8.574634 5.085819 47 H 2.690992 4.482875 4.394825 9.432153 5.580345 48 H 3.436270 5.707382 5.404081 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930657 6.719314 27 C 8.705469 9.614345 9.370982 8.149452 7.063853 28 C 10.088789 10.997928 10.730240 9.486770 8.425429 29 C 10.851021 11.859845 11.718469 10.529489 9.386771 30 C 10.333762 11.442485 11.463917 10.369442 9.137861 31 C 8.979629 10.112093 10.194819 9.152682 7.889553 32 H 7.905847 8.355961 8.091698 7.332440 6.823964 33 H 9.102249 10.066487 10.126407 9.223680 8.166979 34 H 5.112893 6.007119 5.854244 4.737404 3.545486 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676760 7.403524 6.419217 42 H 11.928310 12.926135 12.755882 11.546296 10.425416 43 H 11.064423 12.225354 12.329758 11.281034 10.016775 44 H 7.100224 8.259282 8.573385 7.796336 6.559601 45 H 5.426200 6.528697 6.830059 6.111406 4.920028 46 H 6.442881 7.429727 7.308390 6.150480 4.920328 47 H 6.778485 7.934064 8.088430 7.122535 5.810878 48 H 7.832889 8.935627 8.935815 7.822520 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645113 5.637794 6.466813 7.232416 7.238889 33 H 3.156635 3.668877 4.082646 4.086050 3.621160 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302354 8.315330 9.603057 10.032400 9.217269 37 H 8.342477 9.148850 10.519220 11.167782 10.526097 38 H 10.060718 10.638000 12.023839 12.856387 12.392937 39 H 8.154357 8.188484 9.471598 10.606723 10.588462 40 H 5.900465 6.128600 7.467396 8.477622 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988568 4.928007 4.985130 4.051202 45 H 3.462575 4.491584 5.717453 6.140467 5.434908 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008388 4.727613 5.639644 5.960346 5.406273 48 H 2.666762 3.192209 3.928299 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495149 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005970 4.958751 0.000000 35 H 2.832798 7.123842 4.789509 3.483055 0.000000 36 H 7.857477 8.728020 8.554342 5.229407 5.206396 37 H 9.148617 8.359700 9.279013 5.640859 6.817415 38 H 11.046503 9.108862 10.906907 7.030402 8.943286 39 H 9.448898 7.389572 9.498272 5.025218 8.085039 40 H 7.131756 6.464416 7.579290 2.761436 5.629921 41 H 3.369445 5.293473 4.221903 3.170549 4.522595 42 H 3.390731 8.017035 4.853247 6.933335 6.064456 43 H 2.136240 8.028699 4.130993 6.557886 4.576313 44 H 2.806428 5.154480 2.687426 3.641696 2.564510 45 H 4.106440 4.594271 3.791856 2.555327 3.019871 46 H 4.248284 7.414982 6.252136 2.655725 3.062789 47 H 4.428778 8.594208 6.840480 3.887188 2.514402 48 H 3.065556 7.890614 5.742590 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811205 10.096625 7.340880 5.439270 42 H 11.095208 12.250929 13.927998 11.582121 9.496002 43 H 9.728922 11.173585 13.144600 11.552263 9.241163 44 H 6.036946 7.111108 9.066895 8.311478 6.116853 45 H 4.829004 5.526253 7.347006 6.683722 4.608232 46 H 5.810311 6.879193 8.455291 6.376674 4.040567 47 H 5.373037 6.965497 8.863764 7.540657 5.153440 48 H 6.703479 8.112983 9.925169 8.087688 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985230 4.530365 0.000000 45 H 4.567431 7.199676 6.085399 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767557 4.406539 47 H 4.897051 6.874105 5.985673 4.912786 4.822191 48 H 3.556633 5.132396 4.544119 4.416970 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584237039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000008 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1298. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2863 2403. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000056 -0.000000025 -0.000000290 2 9 0.000000266 0.000000512 0.000000390 3 9 0.000000264 0.000000878 0.000000192 4 8 0.000000161 0.000000080 0.000000033 5 7 0.000000056 -0.000000092 0.000000475 6 7 0.000000056 0.000000092 0.000000464 7 7 0.000000413 0.000000040 0.000000990 8 7 -0.000000146 -0.000000070 -0.000000218 9 7 -0.000000467 -0.000001265 -0.000000689 10 6 0.000000263 -0.000000147 0.000000640 11 6 0.000000161 0.000000092 0.000000715 12 6 -0.000000030 -0.000000002 0.000000293 13 6 -0.000000012 0.000000308 0.000000015 14 6 0.000000048 0.000000342 -0.000000131 15 6 0.000000070 0.000000380 -0.000000308 16 6 0.000000029 -0.000000075 -0.000000126 17 6 -0.000000162 -0.000000379 -0.000000225 18 6 -0.000000124 -0.000000343 -0.000000469 19 6 -0.000000266 -0.000001199 -0.000000467 20 6 -0.000000169 -0.000000596 -0.000000346 21 6 -0.000000258 -0.000000802 -0.000000354 22 6 -0.000000326 -0.000000963 -0.000000464 23 6 -0.000000356 -0.000000912 -0.000000582 24 6 -0.000000257 -0.000000713 -0.000000503 25 6 -0.000000197 -0.000000513 -0.000000417 26 6 0.000000009 0.000000527 0.000000201 27 6 0.000000153 0.000000616 0.000000158 28 6 0.000000215 0.000000789 0.000000329 29 6 0.000000265 0.000000971 0.000000318 30 6 0.000000299 0.000000867 0.000000326 31 6 0.000000204 0.000000607 0.000000437 32 1 0.000000076 -0.000000249 0.000000706 33 1 0.000000182 0.000000347 0.000000648 34 1 -0.000000028 -0.000000014 0.000000017 35 1 0.000000009 0.000000359 -0.000000043 36 1 -0.000000186 -0.000000490 -0.000000371 37 1 -0.000000257 -0.000000831 -0.000000352 38 1 -0.000000342 -0.000001170 -0.000000474 39 1 -0.000000263 -0.000000681 -0.000000529 40 1 -0.000000174 -0.000000346 -0.000000409 41 1 0.000000125 0.000000474 0.000000055 42 1 0.000000322 0.000001133 0.000000404 43 1 0.000000300 0.000000979 0.000000457 44 1 0.000000093 0.000000212 0.000000348 45 1 0.000000051 -0.000000168 0.000000231 46 1 -0.000000050 0.000000360 -0.000000398 47 1 -0.000000034 0.000000447 -0.000000432 48 1 0.000000069 0.000000634 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000055 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= -2.64D-11 DEPred=-9.47D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.48754210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000019 0.000004 NO Predicted change in Energy=-1.041955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977253 6.694372 2 9 0 -2.005378 10.811604 2.790463 3 9 0 2.380427 9.362864 -0.051222 4 8 0 1.084754 8.431536 4.468650 5 7 0 1.112906 11.207000 5.095356 6 7 0 2.111512 10.935107 5.962667 7 7 0 2.702802 12.624618 4.577925 8 7 0 -0.487055 7.380680 6.491406 9 7 0 3.763376 4.203119 11.978391 10 6 0 3.037975 11.809902 5.611624 11 6 0 1.483571 12.211746 4.279362 12 6 0 -0.111181 10.438717 5.109420 13 6 0 -0.054420 9.196623 4.176823 14 6 0 -1.350909 8.340589 4.375885 15 6 0 -1.363107 7.114366 3.453561 16 6 0 -1.472199 7.893356 5.806944 17 6 0 -2.182723 7.278570 8.051757 18 6 0 -0.862545 7.032628 7.771372 19 6 0 2.980400 4.686036 11.266886 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109183 6.369119 10.064293 22 6 0 0.820814 5.793651 10.914435 23 6 0 2.016788 5.278595 10.393126 24 6 0 2.266421 5.349687 9.015731 25 6 0 1.326844 5.924530 8.174055 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182087 9.293446 1.967004 28 6 0 1.293241 9.720935 0.652484 29 6 0 0.324966 10.502236 0.040647 30 6 0 -0.793888 10.863893 0.784487 31 6 0 -0.902681 10.436142 2.097901 32 1 0 3.987959 11.865135 6.126178 33 1 0 0.841902 12.607212 3.504370 34 1 0 0.914042 7.995909 5.326341 35 1 0 -2.211647 8.972414 4.139675 36 1 0 -2.732897 7.070636 8.958192 37 1 0 -1.018904 6.784560 10.485368 38 1 0 0.632232 5.747679 11.981604 39 1 0 3.191813 4.952197 8.612744 40 1 0 1.515708 5.973326 7.107555 41 1 0 1.958474 8.684680 2.413068 42 1 0 0.446199 10.817709 -0.989491 43 1 0 -1.583712 11.472966 0.358730 44 1 0 -0.939516 11.090530 4.826707 45 1 0 -0.259682 10.114539 6.140907 46 1 0 -0.479550 6.497710 3.633357 47 1 0 -2.255035 6.509368 3.635959 48 1 0 -1.366245 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246169 4.793264 0.000000 5 N 5.441761 3.897764 5.612015 2.845480 0.000000 6 N 5.920258 5.198741 6.221826 3.090985 1.350321 7 N 7.628554 5.352476 5.672034 4.495772 2.192064 8 N 2.556261 5.270059 7.413332 2.768831 4.376020 9 N 9.350309 12.703095 13.162337 9.025006 10.171308 10 C 7.203497 5.864380 6.203885 4.066303 2.082285 11 C 6.599083 4.043511 5.260650 3.805900 1.346386 12 C 4.088018 3.017381 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881852 1.402940 2.499594 14 C 2.847954 3.007957 5.879387 2.439125 3.847640 15 C 3.716404 3.810745 5.599401 2.959284 5.057251 16 C 1.738193 4.230793 7.163818 2.935758 4.262553 17 C 1.715143 6.339952 9.530209 4.984415 5.918956 18 C 2.543650 6.355799 8.782929 4.081285 5.337494 19 C 8.190297 11.585780 12.261005 7.989884 9.170511 20 C 3.983503 7.641126 9.482815 4.759613 6.048881 21 C 4.700519 8.731542 10.839018 6.081963 7.041940 22 C 6.074957 9.958219 11.636894 6.969666 7.953071 23 C 6.765799 10.227047 11.220423 6.775628 8.001834 24 C 6.297189 9.318517 9.916059 5.618726 7.141992 25 C 4.981781 7.998140 8.977046 4.480369 6.117895 26 C 5.265520 2.375785 3.626384 2.357952 3.023892 27 C 6.424481 3.625302 2.348207 2.647753 3.667841 28 C 7.594247 4.079387 1.343649 4.033502 4.688286 29 C 7.840134 3.617693 2.351920 4.946947 5.164071 30 C 6.926087 2.344010 3.609401 4.797782 4.726223 31 C 5.605755 1.355196 4.068102 3.686298 3.693448 32 H 7.985871 6.939524 6.856076 4.792244 3.124366 33 H 6.789755 3.441057 5.053225 4.292445 2.136650 34 H 4.112710 4.783495 5.739079 0.977009 3.225524 35 H 2.843150 2.290314 6.229223 3.356640 4.118173 36 H 2.449580 7.250173 10.609898 6.048347 6.842602 37 H 4.424842 8.740811 11.367622 6.583222 7.290735 38 H 6.772132 10.820230 12.685213 7.990766 8.800888 39 H 7.122528 9.759221 9.755851 5.806808 7.471040 40 H 4.925247 7.378636 7.967734 3.632126 5.621613 41 H 6.562392 4.514240 2.590502 2.247863 3.777798 42 H 8.873687 4.505366 2.595797 5.991066 6.133630 43 H 7.366597 2.555099 4.509434 5.767361 5.456933 44 H 4.157034 2.315200 6.148255 3.360971 2.073204 45 H 3.491412 3.841722 6.773305 2.726986 2.042216 46 H 4.211114 4.652774 5.474002 2.623822 5.181773 47 H 3.465807 4.391632 6.574591 3.942372 5.961595 48 H 4.611164 3.471374 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434644 6.429268 0.000000 9 N 9.178086 11.261144 7.633483 0.000000 10 C 1.321678 1.358174 5.728688 9.946109 0.000000 11 C 2.204004 1.321411 5.667072 11.340665 2.086282 12 C 2.432036 3.602659 3.376797 10.053737 3.471245 13 C 3.301943 4.417500 2.973570 10.018738 4.295438 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741659 6.939646 3.172836 10.364792 6.787843 16 C 4.703135 6.428527 1.304543 8.894709 5.976550 17 C 6.014567 8.032191 2.306601 7.760989 7.330956 18 C 5.229318 7.360717 1.378566 6.863256 6.534593 19 C 8.242609 10.384620 6.487647 1.162970 9.095866 20 C 5.618637 7.859323 2.462813 5.393771 6.839188 21 C 6.527102 8.782867 3.732501 4.832395 7.702791 22 C 7.253997 9.505543 4.877742 3.510052 8.320510 23 C 7.185685 9.394213 5.090325 2.592351 8.158650 24 C 6.367269 8.532829 4.251915 3.511816 7.342862 25 C 5.532795 7.727651 2.870872 4.834555 6.643164 26 C 4.040237 4.387080 4.430797 11.355585 4.673335 27 C 4.418620 4.497353 5.187959 11.523990 4.802096 28 C 5.508341 5.082059 6.537527 12.838382 5.656938 29 C 6.200761 5.544862 7.212197 13.928793 6.332945 30 C 5.938010 5.451346 6.692970 13.799930 6.235331 31 C 4.926535 4.892797 5.367633 12.579617 5.455478 32 H 2.100653 2.150704 6.345824 9.643927 1.081798 33 H 3.232811 2.148434 6.164831 12.287100 3.146260 34 H 3.236932 5.018440 1.923267 8.170296 4.374817 35 H 5.085780 6.138604 3.322419 10.949545 6.146259 36 H 6.882994 8.920778 3.350368 7.716594 8.183100 37 H 6.890673 9.102487 4.073077 5.635881 8.091089 38 H 8.082405 10.314747 5.836246 3.491381 9.116731 39 H 6.632132 8.682451 4.892001 3.495051 7.487224 40 H 5.126892 7.214424 2.524153 5.648955 6.214558 41 H 4.205651 4.556725 4.930910 10.716225 4.600337 42 H 7.149793 6.273221 8.285406 14.930587 7.160759 43 H 6.734099 6.123897 7.453803 14.712531 7.004742 44 H 3.259345 3.960025 4.091324 10.986365 4.117526 45 H 2.515485 4.185657 2.765598 9.230715 3.745523 46 H 5.641788 6.968398 2.991344 9.638836 6.671275 47 H 6.638334 7.928666 3.469657 10.542118 7.746927 48 H 6.090856 6.953590 4.180227 11.327956 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386281 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672455 4.387707 4.272788 3.671321 4.347497 19 C 10.377972 8.975834 8.934457 8.921990 9.263416 20 C 7.387284 5.369416 5.286383 4.934339 5.478747 21 C 8.374878 6.411895 6.531468 6.147078 6.769748 22 C 9.255019 7.492893 7.598794 7.345469 7.885330 23 C 9.259105 7.685874 7.634348 7.544825 7.934186 24 C 8.374599 6.841819 6.603049 6.599905 6.872066 25 C 7.397451 5.642498 5.347181 5.237728 5.561888 26 C 3.316196 2.517891 1.524981 2.537841 2.998737 27 C 3.735554 3.585940 2.534092 3.623080 3.665549 28 C 4.403931 4.727779 3.809470 4.770807 4.657942 29 C 4.715028 5.087899 4.353907 5.125969 5.096590 30 C 4.383797 4.399081 3.851564 4.424417 4.637555 31 C 3.688597 3.113797 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861280 3.589945 4.875656 5.919122 34 H 4.381074 2.658091 1.923805 2.480358 3.077309 35 H 4.916037 2.739052 2.169165 1.093557 2.154789 36 H 8.130256 5.747209 5.878397 4.951789 5.672671 37 H 8.615756 6.563356 6.822464 6.313260 7.047947 38 H 10.091257 8.353766 8.560450 8.276654 8.864351 39 H 8.625390 7.299654 6.944824 7.075910 7.213836 40 H 6.849642 5.155485 4.630782 4.613399 4.789699 41 H 4.018555 3.824976 2.724824 3.863039 3.818562 42 H 5.547999 6.136043 5.437770 6.176809 6.060449 43 H 5.032433 5.080067 4.700884 5.099364 5.350144 44 H 2.725447 1.091295 2.189207 2.816852 4.227865 45 H 3.301903 1.091380 2.177689 2.730014 4.176172 46 H 6.076296 4.224452 2.785718 2.169520 1.092367 47 H 6.848961 4.712428 3.515193 2.172167 1.093082 48 H 5.880667 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128308 8.532099 7.909044 11.868540 8.753721 29 C 6.579227 8.992130 8.556428 12.919286 9.552184 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616177 11.498362 7.771877 32 H 6.759457 7.926017 7.041816 8.887154 7.135267 33 H 5.733877 7.630302 7.224156 11.294904 8.086358 34 H 2.436317 4.187174 3.172120 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643534 10.058872 9.632879 13.936942 10.622502 43 H 6.519899 8.782622 8.670868 13.633833 9.877281 44 H 3.386227 5.145634 5.014334 9.892380 6.135875 45 H 2.552524 3.923283 3.538366 8.138945 4.486237 46 H 2.767248 4.799250 4.189987 8.574624 5.085812 47 H 2.690992 4.482876 4.394824 9.432146 5.580342 48 H 3.436270 5.707383 5.404079 10.242596 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038867 7.930659 6.719316 27 C 8.705467 9.614343 9.370981 8.149452 7.063853 28 C 10.088787 10.997926 10.730238 9.486770 8.425429 29 C 10.851019 11.859844 11.718468 10.529489 9.386771 30 C 10.333761 11.442485 11.463917 10.369443 9.137862 31 C 8.979628 10.112093 10.194820 9.152683 7.889554 32 H 7.905790 8.355904 8.091655 7.332413 6.823937 33 H 9.102250 10.066484 10.126398 9.223666 8.166967 34 H 5.112888 6.007115 5.854243 4.737407 3.545489 35 H 6.804307 8.074510 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051274 8.676759 7.403524 6.419217 42 H 11.928308 12.926134 12.755881 11.546295 10.425416 43 H 11.064423 12.225354 12.329759 11.281035 10.016775 44 H 7.100245 8.259305 8.573409 7.796360 6.559625 45 H 5.426212 6.528714 6.830083 6.111434 4.920053 46 H 6.442875 7.429720 7.308380 6.150468 4.920318 47 H 6.778483 7.934060 8.088423 7.122526 5.810870 48 H 7.832886 8.935622 8.935808 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645144 5.637839 6.466871 7.232475 7.238937 33 H 3.156606 3.668823 4.082592 4.086016 3.621151 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764375 4.042399 5.000502 5.057350 4.104269 36 H 7.302353 8.315329 9.603055 10.032398 9.217267 37 H 8.342476 9.148847 10.519217 11.167780 10.526096 38 H 10.060717 10.637998 12.023837 12.856386 12.392937 39 H 8.154360 8.188486 9.471599 10.606724 10.588464 40 H 5.900468 6.128602 7.467396 8.477622 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739522 3.988559 4.927995 4.985115 4.051187 45 H 3.462573 4.491587 5.717454 6.140464 5.434901 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406268 48 H 2.666759 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495183 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005958 4.958719 0.000000 35 H 2.832796 7.123843 4.789523 3.483054 0.000000 36 H 7.857475 8.727968 8.554358 5.229402 5.206397 37 H 9.148616 8.359633 9.279020 5.640852 6.817416 38 H 11.046503 9.108797 10.906908 7.030397 8.943288 39 H 9.448901 7.389559 9.498254 5.025224 8.085040 40 H 7.131758 6.464405 7.579274 2.761443 5.629921 41 H 3.369445 5.293514 4.221840 3.170553 4.522596 42 H 3.390731 8.017101 4.853215 6.933337 6.064454 43 H 2.136241 8.028747 4.131002 6.557885 4.576310 44 H 2.806415 5.154478 2.687443 3.641701 2.564516 45 H 4.106432 4.594264 3.791864 2.555335 3.019858 46 H 4.248283 7.414987 6.252111 2.655728 3.062789 47 H 4.428774 8.594208 6.840471 3.887190 2.514400 48 H 3.065553 7.890629 5.742570 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811202 10.096622 7.340882 5.439273 42 H 11.095206 12.250927 13.927997 11.582122 9.496001 43 H 9.728920 11.173584 13.144600 11.552265 9.241163 44 H 6.036964 7.111127 9.066917 8.311504 6.116876 45 H 4.828999 5.526257 7.347020 6.683754 4.608260 46 H 5.810309 6.879189 8.455284 6.376661 4.040555 47 H 5.373039 6.965498 8.863762 7.540645 5.153429 48 H 6.703480 8.112982 9.925165 8.087678 5.702436 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985215 4.530350 0.000000 45 H 4.567440 7.199673 6.085389 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767562 4.406541 47 H 4.897051 6.874100 5.985667 4.912791 4.822184 48 H 3.556631 5.132391 4.544115 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586704149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000009 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2461 2214. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000075 -0.000000147 -0.000000132 2 9 0.000000098 0.000000635 0.000000241 3 9 0.000000196 0.000000903 0.000000260 4 8 -0.000000102 0.000000218 -0.000000028 5 7 0.000000179 0.000000183 0.000000506 6 7 0.000000137 -0.000000454 0.000000553 7 7 -0.000000056 0.000000058 0.000000615 8 7 -0.000000007 -0.000000236 -0.000000245 9 7 -0.000000359 -0.000001322 -0.000000587 10 6 -0.000000016 -0.000000119 0.000000707 11 6 0.000000271 0.000000260 0.000000660 12 6 0.000000212 0.000000163 0.000000359 13 6 0.000000162 0.000000172 0.000000205 14 6 0.000000014 0.000000172 -0.000000055 15 6 -0.000000047 0.000000470 -0.000000311 16 6 -0.000000124 0.000000116 -0.000000237 17 6 -0.000000127 -0.000000324 -0.000000405 18 6 -0.000000180 -0.000000371 -0.000000129 19 6 -0.000000479 -0.000001068 -0.000000704 20 6 -0.000000238 -0.000000523 -0.000000409 21 6 -0.000000253 -0.000000789 -0.000000440 22 6 -0.000000294 -0.000001004 -0.000000463 23 6 -0.000000270 -0.000000969 -0.000000441 24 6 -0.000000261 -0.000000705 -0.000000476 25 6 -0.000000215 -0.000000527 -0.000000429 26 6 0.000000296 0.000000456 0.000000184 27 6 0.000000169 0.000000544 0.000000174 28 6 0.000000232 0.000000833 0.000000146 29 6 0.000000289 0.000000940 0.000000393 30 6 0.000000238 0.000000876 0.000000417 31 6 0.000000204 0.000000691 0.000000123 32 1 0.000000154 -0.000000293 0.000000743 33 1 0.000000299 0.000000296 0.000000840 34 1 -0.000000007 0.000000010 -0.000000163 35 1 0.000000127 0.000000315 0.000000023 36 1 -0.000000187 -0.000000490 -0.000000366 37 1 -0.000000250 -0.000000832 -0.000000359 38 1 -0.000000359 -0.000001158 -0.000000485 39 1 -0.000000261 -0.000000669 -0.000000525 40 1 -0.000000155 -0.000000334 -0.000000407 41 1 0.000000110 0.000000465 0.000000126 42 1 0.000000334 0.000001136 0.000000417 43 1 0.000000314 0.000000982 0.000000447 44 1 0.000000175 0.000000115 0.000000474 45 1 0.000000033 -0.000000019 0.000000297 46 1 0.000000017 0.000000352 -0.000000376 47 1 0.000000001 0.000000411 -0.000000468 48 1 0.000000060 0.000000585 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001322 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000062 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= -5.00D-12 DEPred=-1.04D-11 R= 4.80D-01 Trust test= 4.80D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.30256905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 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2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56875 0.00000 0.00000 0.00003 0.00003 -1.56873 D15 2.56796 0.00000 0.00000 0.00003 0.00003 2.56799 D16 0.52848 0.00000 0.00000 0.00003 0.00003 0.52851 D17 1.53700 0.00000 0.00000 0.00003 0.00003 1.53703 D18 -0.60947 0.00000 0.00000 0.00003 0.00003 -0.60944 D19 -2.64895 0.00000 0.00000 0.00003 0.00003 -2.64892 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12401 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91559 0.00000 0.00000 0.00002 0.00002 0.91561 D31 3.03149 -0.00000 0.00000 0.00002 0.00002 3.03151 D32 -1.13780 0.00000 0.00000 0.00002 0.00002 -1.13778 D33 3.04616 -0.00000 0.00000 0.00002 0.00002 3.04617 D34 -1.12113 -0.00000 0.00000 0.00002 0.00002 -1.12111 D35 0.99277 0.00000 0.00000 0.00002 0.00002 0.99278 D36 -1.14975 0.00000 0.00000 0.00002 0.00002 -1.14973 D37 0.96616 -0.00000 0.00000 0.00001 0.00001 0.96617 D38 3.08005 0.00000 0.00000 0.00002 0.00002 3.08007 D39 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05278 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00000 0.00000 -1.03440 D44 1.02945 0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 -0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 0.00000 0.00000 -0.00000 -0.00000 -0.01374 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D50 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96193 -0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 -0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 -0.00000 -0.00000 -1.10264 D62 0.98848 0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 0.00000 0.00000 0.00001 0.00001 2.36089 D64 -0.80861 0.00000 0.00000 0.00000 0.00000 -0.80861 D65 -1.77172 0.00000 0.00000 0.00001 0.00001 -1.77172 D66 1.34196 0.00000 0.00000 0.00000 0.00000 1.34197 D67 0.30059 0.00000 0.00000 0.00001 0.00001 0.30060 D68 -2.86891 0.00000 0.00000 0.00001 0.00001 -2.86890 D69 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01284 D70 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D71 3.10298 -0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 -0.00000 0.00000 -0.00000 -0.00000 -0.02294 D73 2.86891 0.00000 0.00000 0.00000 0.00000 2.86892 D74 -0.27440 0.00000 0.00000 0.00000 0.00000 -0.27440 D75 -0.28915 0.00000 0.00000 0.00000 0.00000 -0.28915 D76 2.85072 0.00000 0.00000 0.00001 0.00001 2.85072 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12914 D78 -0.03177 0.00000 0.00000 0.00000 0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11153 -0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13227 D82 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D83 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.189219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977245 6.694371 2 9 0 -2.005370 10.811612 2.790469 3 9 0 2.380432 9.362864 -0.051217 4 8 0 1.084753 8.431522 4.468646 5 7 0 1.112911 11.206997 5.095350 6 7 0 2.111546 10.935090 5.962622 7 7 0 2.702779 12.624643 4.577906 8 7 0 -0.487058 7.380675 6.491407 9 7 0 3.763373 4.203129 11.978402 10 6 0 3.037990 11.809903 5.611573 11 6 0 1.483542 12.211769 4.279370 12 6 0 -0.111170 10.438706 5.109430 13 6 0 -0.054417 9.196617 4.176826 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363112 7.114366 3.453559 16 6 0 -1.472201 7.893352 5.806945 17 6 0 -2.182728 7.278561 8.051756 18 6 0 -0.862549 7.032622 7.771373 19 6 0 2.980396 4.686043 11.266894 20 6 0 0.125100 6.437943 8.682746 21 6 0 -0.109192 6.369111 10.064294 22 6 0 0.820805 5.793646 10.914438 23 6 0 2.016783 5.278598 10.393133 24 6 0 2.266421 5.349694 9.015739 25 6 0 1.326844 5.924534 8.174060 26 6 0 0.065212 9.648514 2.725259 27 6 0 1.182089 9.293444 1.967008 28 6 0 1.293246 9.720937 0.652489 29 6 0 0.324975 10.502243 0.040654 30 6 0 -0.793879 10.863902 0.784494 31 6 0 -0.902674 10.436146 2.097906 32 1 0 3.987989 11.865130 6.126099 33 1 0 0.841846 12.607250 3.504410 34 1 0 0.914043 7.995895 5.326336 35 1 0 -2.211645 8.972416 4.139678 36 1 0 -2.732904 7.070627 8.958190 37 1 0 -1.018917 6.784546 10.485368 38 1 0 0.632219 5.747671 11.981606 39 1 0 3.191816 4.952210 8.612754 40 1 0 1.515712 5.973333 7.107561 41 1 0 1.958475 8.684673 2.413070 42 1 0 0.446210 10.817719 -0.989483 43 1 0 -1.583700 11.472979 0.358738 44 1 0 -0.939513 11.090516 4.826732 45 1 0 -0.259655 10.114523 6.140918 46 1 0 -0.479555 6.497708 3.633352 47 1 0 -2.255040 6.509368 3.635957 48 1 0 -1.366251 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793260 0.000000 5 N 5.441773 3.897754 5.612004 2.845491 0.000000 6 N 5.920291 5.198731 6.221772 3.090974 1.350321 7 N 7.628565 5.352446 5.672027 4.495799 2.192064 8 N 2.556261 5.270062 7.413333 2.768833 4.376028 9 N 9.350309 12.703092 13.162337 9.025006 10.171309 10 C 7.203525 5.864358 6.203836 4.066310 2.082285 11 C 6.599082 4.043485 5.260671 3.805933 1.346386 12 C 4.088023 3.017388 5.830763 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499594 14 C 2.847954 3.007961 5.879388 2.439124 3.847642 15 C 3.716402 3.810749 5.599404 2.959280 5.057252 16 C 1.738193 4.230797 7.163819 2.935759 4.262560 17 C 1.715142 6.339956 9.530211 4.984418 5.918968 18 C 2.543650 6.355801 8.782930 4.081288 5.337505 19 C 8.190297 11.585778 12.261006 7.989885 9.170513 20 C 3.983503 7.641127 9.482816 4.759615 6.048890 21 C 4.700518 8.731543 10.839020 6.081967 7.041952 22 C 6.074956 9.958219 11.636896 6.969670 7.953081 23 C 6.765799 10.227046 11.220424 6.775630 8.001838 24 C 6.297189 9.318516 9.916059 5.618724 7.141992 25 C 4.981781 7.998140 8.977046 4.480367 6.117896 26 C 5.265523 2.375786 3.626384 2.357951 3.023884 27 C 6.424482 3.625303 2.348207 2.647749 3.667832 28 C 7.594249 4.079387 1.343648 4.033499 4.688274 29 C 7.840137 3.617692 2.351920 4.946944 5.164056 30 C 6.926090 2.344009 3.609401 4.797781 4.726208 31 C 5.605758 1.355196 4.068102 3.686298 3.693435 32 H 7.985909 6.939502 6.856005 4.792244 3.124365 33 H 6.789738 3.441027 5.053293 4.292489 2.136650 34 H 4.112715 4.783498 5.739075 0.977009 3.225536 35 H 2.843150 2.290319 6.229224 3.356639 4.118171 36 H 2.449579 7.250176 10.609900 6.048351 6.842616 37 H 4.424841 8.740813 11.367626 6.583228 7.290752 38 H 6.772131 10.820230 12.685216 7.990771 8.800900 39 H 7.122529 9.759219 9.755851 5.806803 7.471034 40 H 4.925249 7.378635 7.967733 3.632120 5.621609 41 H 6.562392 4.514240 2.590502 2.247858 3.777793 42 H 8.873690 4.505365 2.595797 5.991063 6.133613 43 H 7.366602 2.555098 4.509434 5.767361 5.456917 44 H 4.157021 2.315212 6.148268 3.360971 2.073202 45 H 3.491430 3.841739 6.773299 2.726980 2.042217 46 H 4.211113 4.652776 5.474002 2.623815 5.181775 47 H 3.465803 4.391638 6.574595 3.942368 5.961597 48 H 4.611161 3.471378 4.882543 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434661 6.429288 0.000000 9 N 9.178095 11.261176 7.633483 0.000000 10 C 1.321678 1.358174 5.728711 9.946140 0.000000 11 C 2.204004 1.321411 5.667084 11.340680 2.086281 12 C 2.432036 3.602658 3.376790 10.053720 3.471244 13 C 3.301932 4.417506 2.973569 10.018734 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939652 3.172840 10.364800 6.787841 16 C 4.703153 6.428538 1.304543 8.894709 5.976568 17 C 6.014605 8.032210 2.306601 7.760989 7.330992 18 C 5.229347 7.360740 1.378566 6.863255 6.534627 19 C 8.242621 10.384653 6.487646 1.162970 9.095898 20 C 5.618663 7.859351 2.462813 5.393771 6.839224 21 C 6.527140 8.782899 3.732501 4.832395 7.702837 22 C 7.254029 9.505576 4.877742 3.510052 8.320555 23 C 7.185702 9.394245 5.090325 2.592351 8.158684 24 C 6.367273 8.532857 4.251915 3.511815 7.342885 25 C 5.532801 7.727677 2.870872 4.834555 6.643187 26 C 4.040207 4.387072 4.430798 11.355583 4.673309 27 C 4.418577 4.497352 5.187960 11.523990 4.802061 28 C 5.508293 5.082046 6.537529 12.838381 5.656892 29 C 6.200717 5.544834 7.212198 13.928792 6.332896 30 C 5.937977 5.451312 6.692972 13.799928 6.235289 31 C 4.926510 4.892771 5.367634 12.579614 5.455447 32 H 2.100652 2.150704 6.345852 9.643970 1.081798 33 H 3.232811 2.148434 6.164838 12.287112 3.146260 34 H 3.236934 5.018469 1.923270 8.170295 4.374834 35 H 5.085783 6.138596 3.322419 10.949544 6.146257 36 H 6.883036 8.920797 3.350368 7.716595 8.183141 37 H 6.890721 9.102519 4.073077 5.635881 8.091141 38 H 8.082444 10.314782 5.836246 3.491381 9.116782 39 H 6.632122 8.682476 4.892001 3.495051 7.487236 40 H 5.126884 7.214445 2.524152 5.648954 6.214569 41 H 4.205607 4.556739 4.930910 10.716224 4.600309 42 H 7.149747 6.273189 8.285408 14.930586 7.160705 43 H 6.734069 6.123855 7.453805 14.712528 7.004699 44 H 3.259350 3.960018 4.091305 10.986337 4.117526 45 H 2.515495 4.185657 2.765589 9.230685 3.745528 46 H 5.641778 6.968411 2.991348 9.638847 6.671273 47 H 6.638332 7.928671 3.469659 10.542126 7.746928 48 H 6.090842 6.953591 4.180230 11.327964 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386292 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789066 4.819100 3.915589 4.673557 18 C 6.672465 4.387701 4.272788 3.671321 4.347500 19 C 10.377987 8.975817 8.934453 8.921990 9.263424 20 C 7.387296 5.369406 5.286381 4.934339 5.478752 21 C 8.374891 6.411887 6.531468 6.147078 6.769752 22 C 9.255034 7.492882 7.598792 7.345469 7.885335 23 C 9.259120 7.685859 7.634345 7.544826 7.934193 24 C 8.374614 6.841801 6.603044 6.599906 6.872075 25 C 7.397465 5.642481 5.347176 5.237729 5.561896 26 C 3.316202 2.517893 1.524982 2.537842 2.998739 27 C 3.735574 3.585939 2.534092 3.623081 3.665551 28 C 4.403944 4.727780 3.809470 4.770808 4.657945 29 C 4.715026 5.087902 4.353908 5.125971 5.096594 30 C 4.383783 4.399085 3.851566 4.424420 4.637559 31 C 3.688583 3.113802 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221272 6.632457 7.638489 33 H 1.081084 2.861278 3.589965 4.875660 5.919138 34 H 4.381103 2.658089 1.923804 2.480358 3.077307 35 H 4.916027 2.739054 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615768 6.563352 6.822466 6.313260 7.047948 38 H 10.091271 8.353757 8.560449 8.276654 8.864355 39 H 8.625406 7.299633 6.944817 7.075911 7.213847 40 H 6.849656 5.155466 4.630775 4.613400 4.789709 41 H 4.018587 3.824973 2.724822 3.863038 3.818562 42 H 5.547994 6.136046 5.437770 6.176812 6.060453 43 H 5.032409 5.080072 4.700886 5.099368 5.350149 44 H 2.725437 1.091295 2.189206 2.816845 4.227860 45 H 3.301899 1.091380 2.177689 2.730022 4.176177 46 H 6.076313 4.224449 2.785716 2.169520 1.092367 47 H 6.848967 4.712430 3.515193 2.172167 1.093082 48 H 5.880675 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299707 6.767792 27 C 4.873462 7.239192 6.556105 10.533278 7.373755 28 C 6.128310 8.532101 7.909045 11.868540 8.753722 29 C 6.579230 8.992133 8.556430 12.919285 9.552185 30 C 5.874462 8.221719 7.968682 12.739380 9.100331 31 C 4.532895 6.859826 6.616178 11.498360 7.771877 32 H 6.759479 7.926066 7.041859 8.887199 7.135314 33 H 5.733874 7.630290 7.224155 11.294914 8.086361 34 H 2.436320 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768499 6.907814 42 H 7.643537 10.058874 9.632881 13.936941 10.622503 43 H 6.519902 8.782625 8.670870 13.633831 9.877282 44 H 3.386212 5.145616 5.014313 9.892353 6.135852 45 H 2.552529 3.923288 3.538358 8.138917 4.486220 46 H 2.767250 4.799252 4.189992 8.574635 5.085820 47 H 2.690992 4.482875 4.394825 9.432154 5.580346 48 H 3.436270 5.707382 5.404082 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930657 6.719314 27 C 8.705468 9.614345 9.370981 8.149451 7.063852 28 C 10.088789 10.997928 10.730239 9.486769 8.425428 29 C 10.851021 11.859845 11.718468 10.529488 9.386770 30 C 10.333762 11.442485 11.463917 10.369441 9.137861 31 C 8.979629 10.112093 10.194819 9.152681 7.889553 32 H 7.905852 8.355965 8.091702 7.332443 6.823967 33 H 9.102249 10.066487 10.126408 9.223681 8.166980 34 H 5.112894 6.007119 5.854244 4.737404 3.545486 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676759 7.403523 6.419216 42 H 11.928310 12.926135 12.755881 11.546295 10.425416 43 H 11.064424 12.225354 12.329758 11.281034 10.016775 44 H 7.100222 8.259281 8.573383 7.796334 6.559600 45 H 5.426199 6.528696 6.830057 6.111404 4.920026 46 H 6.442882 7.429728 7.308390 6.150480 4.920328 47 H 6.778485 7.934064 8.088430 7.122535 5.810878 48 H 7.832890 8.935627 8.935815 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645111 5.637791 6.466809 7.232412 7.238886 33 H 3.156636 3.668880 4.082648 4.086051 3.621160 34 H 3.196446 3.611173 4.996441 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104271 36 H 7.302355 8.315330 9.603057 10.032400 9.217269 37 H 8.342478 9.148850 10.519220 11.167782 10.526098 38 H 10.060718 10.638000 12.023839 12.856387 12.392937 39 H 8.154357 8.188484 9.471597 10.606722 10.588462 40 H 5.900465 6.128600 7.467395 8.477621 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988569 4.928008 4.985131 4.051203 45 H 3.462575 4.491583 5.717453 6.140467 5.434909 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008389 4.727613 5.639645 5.960346 5.406273 48 H 2.666762 3.192209 3.928299 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495146 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005971 4.958752 0.000000 35 H 2.832798 7.123842 4.789508 3.483055 0.000000 36 H 7.857478 8.728024 8.554341 5.229407 5.206396 37 H 9.148618 8.359704 9.279013 5.640860 6.817415 38 H 11.046503 9.108867 10.906907 7.030402 8.943286 39 H 9.448898 7.389574 9.498273 5.025218 8.085039 40 H 7.131756 6.464418 7.579291 2.761435 5.629921 41 H 3.369445 5.293470 4.221906 3.170548 4.522595 42 H 3.390731 8.017031 4.853248 6.933335 6.064456 43 H 2.136240 8.028696 4.130991 6.557886 4.576313 44 H 2.806429 5.154480 2.687425 3.641696 2.564510 45 H 4.106441 4.594271 3.791855 2.555327 3.019872 46 H 4.248284 7.414981 6.252137 2.655724 3.062789 47 H 4.428779 8.594208 6.840480 3.887188 2.514402 48 H 3.065557 7.890614 5.742591 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811205 10.096624 7.340879 5.439270 42 H 11.095209 12.250929 13.927998 11.582120 9.496001 43 H 9.728923 11.173585 13.144600 11.552263 9.241162 44 H 6.036945 7.111107 9.066894 8.311477 6.116852 45 H 4.829005 5.526253 7.347005 6.683720 4.608230 46 H 5.810311 6.879193 8.455291 6.376675 4.040568 47 H 5.373037 6.965497 8.863764 7.540657 5.153440 48 H 6.703479 8.112983 9.925169 8.087689 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985231 4.530367 0.000000 45 H 4.567430 7.199676 6.085400 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874106 5.985674 4.912786 4.822191 48 H 3.556634 5.132397 4.544120 4.416970 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584007854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000009 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3168 1676. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2818 2697. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000054 -0.000000010 -0.000000301 2 9 0.000000300 0.000000492 0.000000409 3 9 0.000000274 0.000000873 0.000000182 4 8 0.000000181 0.000000063 0.000000057 5 7 0.000000047 -0.000000120 0.000000478 6 7 0.000000038 0.000000145 0.000000441 7 7 0.000000456 0.000000052 0.000001017 8 7 -0.000000159 -0.000000058 -0.000000210 9 7 -0.000000474 -0.000001264 -0.000000694 10 6 0.000000295 -0.000000156 0.000000641 11 6 0.000000137 0.000000064 0.000000731 12 6 -0.000000040 -0.000000017 0.000000274 13 6 -0.000000017 0.000000310 0.000000005 14 6 0.000000057 0.000000360 -0.000000136 15 6 0.000000078 0.000000378 -0.000000310 16 6 0.000000036 -0.000000094 -0.000000118 17 6 -0.000000160 -0.000000386 -0.000000220 18 6 -0.000000112 -0.000000349 -0.000000482 19 6 -0.000000240 -0.000001211 -0.000000443 20 6 -0.000000166 -0.000000598 -0.000000341 21 6 -0.000000259 -0.000000800 -0.000000362 22 6 -0.000000340 -0.000000956 -0.000000463 23 6 -0.000000362 -0.000000909 -0.000000591 24 6 -0.000000257 -0.000000711 -0.000000519 25 6 -0.000000204 -0.000000510 -0.000000414 26 6 -0.000000028 0.000000539 0.000000192 27 6 0.000000159 0.000000619 0.000000151 28 6 0.000000215 0.000000787 0.000000349 29 6 0.000000267 0.000000976 0.000000303 30 6 0.000000300 0.000000867 0.000000325 31 6 0.000000182 0.000000601 0.000000474 32 1 0.000000073 -0.000000245 0.000000701 33 1 0.000000178 0.000000352 0.000000639 34 1 -0.000000031 -0.000000010 0.000000028 35 1 0.000000002 0.000000370 -0.000000053 36 1 -0.000000186 -0.000000490 -0.000000370 37 1 -0.000000256 -0.000000831 -0.000000352 38 1 -0.000000340 -0.000001171 -0.000000471 39 1 -0.000000261 -0.000000683 -0.000000528 40 1 -0.000000174 -0.000000347 -0.000000408 41 1 0.000000122 0.000000479 0.000000046 42 1 0.000000322 0.000001133 0.000000400 43 1 0.000000299 0.000000978 0.000000458 44 1 0.000000074 0.000000220 0.000000333 45 1 0.000000051 -0.000000179 0.000000220 46 1 -0.000000054 0.000000361 -0.000000399 47 1 -0.000000037 0.000000450 -0.000000429 48 1 0.000000070 0.000000637 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000068 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= 8.64D-12 DEPred=-1.19D-11 R=-7.27D-01 Trust test=-7.27D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.15866737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 -0.00000 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-0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.336241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977254 6.694373 2 9 0 -2.005378 10.811604 2.790464 3 9 0 2.380427 9.362864 -0.051223 4 8 0 1.084754 8.431536 4.468650 5 7 0 1.112906 11.207000 5.095357 6 7 0 2.111510 10.935108 5.962669 7 7 0 2.702803 12.624617 4.577926 8 7 0 -0.487055 7.380680 6.491406 9 7 0 3.763376 4.203118 11.978391 10 6 0 3.037974 11.809903 5.611626 11 6 0 1.483572 12.211746 4.279362 12 6 0 -0.111182 10.438717 5.109420 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350909 8.340590 4.375885 15 6 0 -1.363106 7.114366 3.453561 16 6 0 -1.472198 7.893357 5.806944 17 6 0 -2.182722 7.278570 8.051757 18 6 0 -0.862544 7.032628 7.771372 19 6 0 2.980400 4.686035 11.266886 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109182 6.369120 10.064293 22 6 0 0.820815 5.793652 10.914435 23 6 0 2.016788 5.278594 10.393126 24 6 0 2.266421 5.349686 9.015731 25 6 0 1.326844 5.924529 8.174054 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293447 1.967004 28 6 0 1.293240 9.720935 0.652483 29 6 0 0.324965 10.502236 0.040647 30 6 0 -0.793889 10.863892 0.784487 31 6 0 -0.902682 10.436141 2.097900 32 1 0 3.987957 11.865136 6.126182 33 1 0 0.841905 12.607210 3.504369 34 1 0 0.914042 7.995910 5.326341 35 1 0 -2.211647 8.972414 4.139675 36 1 0 -2.732897 7.070637 8.958192 37 1 0 -1.018903 6.784561 10.485369 38 1 0 0.632233 5.747680 11.981604 39 1 0 3.191812 4.952195 8.612744 40 1 0 1.515708 5.973325 7.107555 41 1 0 1.958475 8.684680 2.413067 42 1 0 0.446198 10.817708 -0.989491 43 1 0 -1.583713 11.472965 0.358730 44 1 0 -0.939516 11.090531 4.826706 45 1 0 -0.259684 10.114540 6.140907 46 1 0 -0.479549 6.497710 3.633358 47 1 0 -2.255035 6.509368 3.635959 48 1 0 -1.366244 7.421430 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246168 4.793265 0.000000 5 N 5.441760 3.897764 5.612016 2.845479 0.000000 6 N 5.920256 5.198741 6.221829 3.090986 1.350321 7 N 7.628553 5.352477 5.672035 4.495770 2.192064 8 N 2.556261 5.270058 7.413332 2.768831 4.376020 9 N 9.350309 12.703095 13.162338 9.025007 10.171308 10 C 7.203496 5.864380 6.203888 4.066303 2.082285 11 C 6.599083 4.043512 5.260650 3.805899 1.346386 12 C 4.088017 3.017380 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881853 1.402940 2.499594 14 C 2.847954 3.007956 5.879387 2.439125 3.847640 15 C 3.716404 3.810745 5.599401 2.959284 5.057251 16 C 1.738193 4.230792 7.163818 2.935758 4.262552 17 C 1.715143 6.339952 9.530209 4.984415 5.918955 18 C 2.543650 6.355798 8.782929 4.081285 5.337494 19 C 8.190297 11.585780 12.261006 7.989885 9.170512 20 C 3.983503 7.641125 9.482815 4.759613 6.048881 21 C 4.700519 8.731541 10.839018 6.081962 7.041939 22 C 6.074957 9.958218 11.636894 6.969666 7.953070 23 C 6.765799 10.227046 11.220424 6.775629 8.001834 24 C 6.297189 9.318517 9.916060 5.618726 7.141993 25 C 4.981781 7.998140 8.977046 4.480370 6.117895 26 C 5.265520 2.375785 3.626384 2.357952 3.023893 27 C 6.424480 3.625302 2.348207 2.647753 3.667842 28 C 7.594246 4.079387 1.343649 4.033503 4.688287 29 C 7.840134 3.617693 2.351920 4.946947 5.164072 30 C 6.926086 2.344010 3.609401 4.797782 4.726224 31 C 5.605754 1.355196 4.068102 3.686298 3.693448 32 H 7.985869 6.939525 6.856081 4.792244 3.124366 33 H 6.789756 3.441059 5.053223 4.292443 2.136650 34 H 4.112710 4.783494 5.739080 0.977009 3.225523 35 H 2.843150 2.290314 6.229222 3.356640 4.118173 36 H 2.449580 7.250172 10.609898 6.048347 6.842601 37 H 4.424842 8.740810 11.367623 6.583221 7.290734 38 H 6.772132 10.820230 12.685214 7.990765 8.800887 39 H 7.122528 9.759221 9.755853 5.806808 7.471041 40 H 4.925247 7.378635 7.967735 3.632126 5.621614 41 H 6.562392 4.514240 2.590502 2.247864 3.777799 42 H 8.873686 4.505366 2.595797 5.991066 6.133631 43 H 7.366596 2.555099 4.509434 5.767361 5.456934 44 H 4.157034 2.315198 6.148255 3.360971 2.073204 45 H 3.491411 3.841720 6.773305 2.726986 2.042216 46 H 4.211114 4.652774 5.474002 2.623822 5.181773 47 H 3.465808 4.391631 6.574591 3.942372 5.961595 48 H 4.611164 3.471374 4.882537 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434643 6.429267 0.000000 9 N 9.178086 11.261143 7.633483 0.000000 10 C 1.321678 1.358174 5.728687 9.946108 0.000000 11 C 2.204004 1.321411 5.667072 11.340665 2.086282 12 C 2.432036 3.602659 3.376797 10.053739 3.471245 13 C 3.301943 4.417500 2.973570 10.018739 4.295438 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741659 6.939646 3.172836 10.364792 6.787843 16 C 4.703134 6.428526 1.304543 8.894709 5.976549 17 C 6.014565 8.032190 2.306601 7.760989 7.330954 18 C 5.229317 7.360716 1.378566 6.863256 6.534592 19 C 8.242609 10.384619 6.487647 1.162970 9.095865 20 C 5.618636 7.859322 2.462813 5.393771 6.839187 21 C 6.527101 8.782866 3.732501 4.832395 7.702788 22 C 7.253996 9.505541 4.877742 3.510052 8.320508 23 C 7.185685 9.394212 5.090325 2.592351 8.158649 24 C 6.367270 8.532829 4.251915 3.511816 7.342862 25 C 5.532795 7.727650 2.870872 4.834555 6.643164 26 C 4.040238 4.387081 4.430797 11.355586 4.673336 27 C 4.418622 4.497354 5.187959 11.523991 4.802098 28 C 5.508344 5.082060 6.537527 12.838382 5.656941 29 C 6.200764 5.544864 7.212197 13.928793 6.332947 30 C 5.938012 5.451348 6.692970 13.799930 6.235334 31 C 4.926536 4.892798 5.367633 12.579617 5.455479 32 H 2.100653 2.150704 6.345822 9.643926 1.081798 33 H 3.232811 2.148434 6.164831 12.287100 3.146260 34 H 3.236932 5.018438 1.923267 8.170296 4.374816 35 H 5.085780 6.138605 3.322420 10.949545 6.146259 36 H 6.882992 8.920777 3.350368 7.716594 8.183098 37 H 6.890670 9.102485 4.073077 5.635881 8.091086 38 H 8.082404 10.314745 5.836246 3.491381 9.116729 39 H 6.632134 8.682450 4.892001 3.495051 7.487224 40 H 5.126894 7.214424 2.524153 5.648955 6.214558 41 H 4.205654 4.556725 4.930911 10.716226 4.600339 42 H 7.149796 6.273223 8.285406 14.930588 7.160762 43 H 6.734100 6.123899 7.453803 14.712531 7.004744 44 H 3.259345 3.960026 4.091325 10.986367 4.117526 45 H 2.515484 4.185657 2.765598 9.230717 3.745522 46 H 5.641789 6.968398 2.991343 9.638836 6.671275 47 H 6.638334 7.928665 3.469657 10.542117 7.746927 48 H 6.090857 6.953590 4.180226 11.327955 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672455 4.387707 4.272788 3.671321 4.347497 19 C 10.377972 8.975835 8.934457 8.921990 9.263416 20 C 7.387283 5.369417 5.286383 4.934339 5.478747 21 C 8.374877 6.411895 6.531468 6.147078 6.769748 22 C 9.255019 7.492893 7.598794 7.345469 7.885330 23 C 9.259104 7.685875 7.634348 7.544825 7.934185 24 C 8.374599 6.841820 6.603049 6.599905 6.872066 25 C 7.397451 5.642499 5.347181 5.237728 5.561888 26 C 3.316196 2.517891 1.524981 2.537841 2.998737 27 C 3.735554 3.585940 2.534092 3.623080 3.665549 28 C 4.403931 4.727779 3.809470 4.770806 4.657942 29 C 4.715029 5.087899 4.353907 5.125968 5.096590 30 C 4.383798 4.399080 3.851564 4.424417 4.637555 31 C 3.688597 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221281 6.632455 7.638494 33 H 1.081084 2.861280 3.589944 4.875656 5.919121 34 H 4.381073 2.658091 1.923805 2.480358 3.077309 35 H 4.916037 2.739051 2.169165 1.093557 2.154789 36 H 8.130256 5.747208 5.878397 4.951789 5.672672 37 H 8.615755 6.563356 6.822464 6.313260 7.047947 38 H 10.091256 8.353766 8.560450 8.276653 8.864351 39 H 8.625390 7.299656 6.944825 7.075910 7.213836 40 H 6.849642 5.155487 4.630782 4.613399 4.789699 41 H 4.018555 3.824976 2.724824 3.863039 3.818562 42 H 5.547999 6.136043 5.437770 6.176809 6.060449 43 H 5.032434 5.080066 4.700884 5.099364 5.350144 44 H 2.725448 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177689 2.730014 4.176172 46 H 6.076296 4.224452 2.785718 2.169520 1.092366 47 H 6.848961 4.712428 3.515193 2.172167 1.093082 48 H 5.880666 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533279 7.373754 28 C 6.128308 8.532099 7.909044 11.868541 8.753721 29 C 6.579227 8.992130 8.556428 12.919286 9.552184 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771877 32 H 6.759455 7.926015 7.041814 8.887153 7.135265 33 H 5.733877 7.630303 7.224156 11.294904 8.086358 34 H 2.436317 4.187173 3.172120 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276850 9.768500 6.907814 42 H 7.643534 10.058871 9.632879 13.936942 10.622502 43 H 6.519899 8.782621 8.670867 13.633834 9.877281 44 H 3.386228 5.145635 5.014335 9.892382 6.135877 45 H 2.552523 3.923283 3.538366 8.138947 4.486238 46 H 2.767248 4.799250 4.189986 8.574623 5.085812 47 H 2.690992 4.482876 4.394823 9.432145 5.580341 48 H 3.436270 5.707383 5.404079 10.242596 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038867 7.930659 6.719316 27 C 8.705467 9.614343 9.370981 8.149453 7.063854 28 C 10.088787 10.997927 10.730239 9.486770 8.425429 29 C 10.851019 11.859844 11.718469 10.529489 9.386771 30 C 10.333761 11.442485 11.463917 10.369443 9.137862 31 C 8.979628 10.112093 10.194820 9.152684 7.889555 32 H 7.905786 8.355901 8.091653 7.332412 6.823936 33 H 9.102250 10.066484 10.126398 9.223666 8.166967 34 H 5.112888 6.007114 5.854243 4.737407 3.545489 35 H 6.804307 8.074510 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051274 8.676760 7.403525 6.419218 42 H 11.928308 12.926134 12.755881 11.546296 10.425416 43 H 11.064422 12.225354 12.329759 11.281035 10.016775 44 H 7.100246 8.259306 8.573411 7.796362 6.559626 45 H 5.426212 6.528715 6.830085 6.111436 4.920055 46 H 6.442875 7.429719 7.308379 6.150468 4.920317 47 H 6.778483 7.934060 8.088422 7.122525 5.810869 48 H 7.832886 8.935622 8.935807 7.822510 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645146 5.637841 6.466875 7.232478 7.238940 33 H 3.156605 3.668821 4.082589 4.086015 3.621151 34 H 3.196447 3.611176 4.996444 5.879391 5.636559 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603055 10.032398 9.217266 37 H 8.342475 9.148847 10.519217 11.167779 10.526095 38 H 10.060717 10.637998 12.023837 12.856386 12.392937 39 H 8.154361 8.188487 9.471600 10.606725 10.588465 40 H 5.900468 6.128603 7.467397 8.477623 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988559 4.927994 4.985114 4.051186 45 H 3.462573 4.491587 5.717455 6.140464 5.434900 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406267 48 H 2.666758 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495185 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005957 4.958718 0.000000 35 H 2.832796 7.123843 4.789524 3.483054 0.000000 36 H 7.857475 8.727965 8.554358 5.229401 5.206397 37 H 9.148616 8.359629 9.279020 5.640852 6.817416 38 H 11.046503 9.108793 10.906908 7.030397 8.943288 39 H 9.448901 7.389559 9.498254 5.025224 8.085040 40 H 7.131758 6.464406 7.579274 2.761444 5.629922 41 H 3.369445 5.293517 4.221838 3.170553 4.522596 42 H 3.390731 8.017105 4.853213 6.933337 6.064453 43 H 2.136241 8.028749 4.131002 6.557885 4.576309 44 H 2.806414 5.154478 2.687444 3.641702 2.564517 45 H 4.106431 4.594263 3.791865 2.555336 3.019857 46 H 4.248283 7.414988 6.252110 2.655728 3.062789 47 H 4.428773 8.594208 6.840470 3.887190 2.514400 48 H 3.065553 7.890630 5.742569 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811202 10.096622 7.340883 5.439274 42 H 11.095206 12.250927 13.927997 11.582122 9.496002 43 H 9.728920 11.173583 13.144600 11.552266 9.241163 44 H 6.036964 7.111128 9.066919 8.311505 6.116878 45 H 4.828998 5.526257 7.347021 6.683757 4.608262 46 H 5.810309 6.879189 8.455283 6.376660 4.040554 47 H 5.373039 6.965498 8.863762 7.540644 5.153428 48 H 6.703480 8.112982 9.925165 8.087677 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473491 5.985214 4.530348 0.000000 45 H 4.567440 7.199673 6.085388 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767562 4.406541 47 H 4.897051 6.874099 5.985667 4.912791 4.822184 48 H 3.556631 5.132391 4.544115 4.416969 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586731392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000010 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2599. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1111 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2599. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000160 -0.000000125 2 9 0.000000065 0.000000654 0.000000221 3 9 0.000000189 0.000000907 0.000000268 4 8 -0.000000126 0.000000233 -0.000000047 5 7 0.000000198 0.000000202 0.000000519 6 7 0.000000137 -0.000000498 0.000000554 7 7 -0.000000076 0.000000060 0.000000588 8 7 -0.000000001 -0.000000245 -0.000000255 9 7 -0.000000352 -0.000001323 -0.000000581 10 6 -0.000000048 -0.000000116 0.000000713 11 6 0.000000273 0.000000269 0.000000651 12 6 0.000000230 0.000000184 0.000000379 13 6 0.000000168 0.000000173 0.000000212 14 6 0.000000004 0.000000154 -0.000000049 15 6 -0.000000054 0.000000474 -0.000000310 16 6 -0.000000125 0.000000131 -0.000000240 17 6 -0.000000129 -0.000000317 -0.000000408 18 6 -0.000000185 -0.000000368 -0.000000120 19 6 -0.000000504 -0.000001057 -0.000000727 20 6 -0.000000242 -0.000000521 -0.000000416 21 6 -0.000000252 -0.000000791 -0.000000432 22 6 -0.000000281 -0.000001011 -0.000000463 23 6 -0.000000262 -0.000000973 -0.000000431 24 6 -0.000000261 -0.000000705 -0.000000463 25 6 -0.000000208 -0.000000530 -0.000000432 26 6 0.000000335 0.000000443 0.000000189 27 6 0.000000156 0.000000542 0.000000184 28 6 0.000000232 0.000000834 0.000000131 29 6 0.000000288 0.000000936 0.000000405 30 6 0.000000233 0.000000878 0.000000421 31 6 0.000000230 0.000000693 0.000000090 32 1 0.000000156 -0.000000295 0.000000746 33 1 0.000000304 0.000000294 0.000000847 34 1 -0.000000003 0.000000008 -0.000000177 35 1 0.000000136 0.000000303 0.000000033 36 1 -0.000000188 -0.000000490 -0.000000366 37 1 -0.000000250 -0.000000832 -0.000000359 38 1 -0.000000361 -0.000001157 -0.000000489 39 1 -0.000000262 -0.000000668 -0.000000526 40 1 -0.000000155 -0.000000333 -0.000000407 41 1 0.000000113 0.000000461 0.000000133 42 1 0.000000334 0.000001136 0.000000420 43 1 0.000000315 0.000000983 0.000000444 44 1 0.000000193 0.000000105 0.000000489 45 1 0.000000032 -0.000000007 0.000000303 46 1 0.000000021 0.000000351 -0.000000375 47 1 0.000000004 0.000000408 -0.000000472 48 1 0.000000059 0.000000581 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001323 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000075 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= 2.32D-11 DEPred=-1.34D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.16796409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.528732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977244 6.694371 2 9 0 -2.005370 10.811612 2.790469 3 9 0 2.380433 9.362864 -0.051216 4 8 0 1.084753 8.431521 4.468645 5 7 0 1.112912 11.206997 5.095349 6 7 0 2.111548 10.935089 5.962619 7 7 0 2.702777 12.624645 4.577904 8 7 0 -0.487058 7.380675 6.491408 9 7 0 3.763373 4.203130 11.978402 10 6 0 3.037991 11.809903 5.611570 11 6 0 1.483540 12.211770 4.279370 12 6 0 -0.111169 10.438705 5.109430 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363112 7.114366 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182728 7.278561 8.051756 18 6 0 -0.862549 7.032621 7.771373 19 6 0 2.980396 4.686043 11.266895 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109192 6.369111 10.064295 22 6 0 0.820805 5.793646 10.914438 23 6 0 2.016783 5.278598 10.393133 24 6 0 2.266421 5.349694 9.015739 25 6 0 1.326844 5.924534 8.174060 26 6 0 0.065212 9.648514 2.725259 27 6 0 1.182090 9.293444 1.967008 28 6 0 1.293247 9.720937 0.652489 29 6 0 0.324976 10.502243 0.040655 30 6 0 -0.793878 10.863902 0.784494 31 6 0 -0.902674 10.436147 2.097906 32 1 0 3.987991 11.865130 6.126094 33 1 0 0.841842 12.607252 3.504412 34 1 0 0.914042 7.995894 5.326336 35 1 0 -2.211645 8.972416 4.139679 36 1 0 -2.732904 7.070626 8.958190 37 1 0 -1.018918 6.784545 10.485368 38 1 0 0.632218 5.747670 11.981607 39 1 0 3.191817 4.952211 8.612755 40 1 0 1.515712 5.973333 7.107562 41 1 0 1.958475 8.684673 2.413071 42 1 0 0.446211 10.817720 -0.989482 43 1 0 -1.583699 11.472980 0.358738 44 1 0 -0.939512 11.090515 4.826733 45 1 0 -0.259653 10.114522 6.140918 46 1 0 -0.479555 6.497708 3.633352 47 1 0 -2.255041 6.509369 3.635957 48 1 0 -1.366252 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793260 0.000000 5 N 5.441774 3.897753 5.612003 2.845491 0.000000 6 N 5.920294 5.198730 6.221769 3.090974 1.350321 7 N 7.628566 5.352444 5.672026 4.495801 2.192064 8 N 2.556261 5.270062 7.413333 2.768833 4.376029 9 N 9.350309 12.703092 13.162336 9.025006 10.171309 10 C 7.203527 5.864357 6.203832 4.066311 2.082285 11 C 6.599082 4.043484 5.260671 3.805935 1.346386 12 C 4.088023 3.017389 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499594 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230797 7.163819 2.935760 4.262561 17 C 1.715142 6.339957 9.530211 4.984419 5.918969 18 C 2.543650 6.355802 8.782930 4.081288 5.337505 19 C 8.190297 11.585778 12.261005 7.989885 9.170514 20 C 3.983503 7.641127 9.482816 4.759615 6.048890 21 C 4.700518 8.731544 10.839020 6.081968 7.041953 22 C 6.074956 9.958220 11.636896 6.969670 7.953081 23 C 6.765799 10.227046 11.220424 6.775630 8.001839 24 C 6.297189 9.318516 9.916058 5.618724 7.141991 25 C 4.981781 7.998140 8.977045 4.480367 6.117896 26 C 5.265523 2.375786 3.626384 2.357951 3.023883 27 C 6.424483 3.625303 2.348207 2.647749 3.667832 28 C 7.594249 4.079387 1.343648 4.033499 4.688272 29 C 7.840138 3.617692 2.351920 4.946944 5.164054 30 C 6.926091 2.344009 3.609401 4.797781 4.726207 31 C 5.605759 1.355196 4.068102 3.686298 3.693434 32 H 7.985911 6.939501 6.856000 4.792244 3.124365 33 H 6.789737 3.441025 5.053297 4.292492 2.136650 34 H 4.112715 4.783499 5.739075 0.977009 3.225537 35 H 2.843151 2.290319 6.229224 3.356639 4.118171 36 H 2.449579 7.250177 10.609899 6.048351 6.842617 37 H 4.424841 8.740814 11.367626 6.583229 7.290753 38 H 6.772131 10.820231 12.685216 7.990771 8.800901 39 H 7.122529 9.759219 9.755850 5.806803 7.471034 40 H 4.925249 7.378635 7.967732 3.632119 5.621609 41 H 6.562392 4.514240 2.590502 2.247858 3.777793 42 H 8.873690 4.505365 2.595797 5.991063 6.133612 43 H 7.366602 2.555098 4.509434 5.767360 5.456916 44 H 4.157021 2.315213 6.148269 3.360971 2.073202 45 H 3.491431 3.841741 6.773299 2.726980 2.042217 46 H 4.211113 4.652777 5.474002 2.623815 5.181775 47 H 3.465803 4.391638 6.574595 3.942367 5.961598 48 H 4.611161 3.471378 4.882543 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434663 6.429290 0.000000 9 N 9.178096 11.261178 7.633483 0.000000 10 C 1.321678 1.358174 5.728713 9.946142 0.000000 11 C 2.204004 1.321411 5.667085 11.340681 2.086281 12 C 2.432036 3.602658 3.376789 10.053718 3.471244 13 C 3.301931 4.417506 2.973569 10.018733 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939652 3.172840 10.364800 6.787841 16 C 4.703154 6.428539 1.304543 8.894709 5.976569 17 C 6.014607 8.032211 2.306601 7.760989 7.330994 18 C 5.229350 7.360741 1.378566 6.863255 6.534629 19 C 8.242622 10.384655 6.487646 1.162970 9.095900 20 C 5.618664 7.859353 2.462813 5.393771 6.839226 21 C 6.527142 8.782901 3.732501 4.832395 7.702840 22 C 7.254031 9.505579 4.877742 3.510052 8.320558 23 C 7.185703 9.394247 5.090325 2.592351 8.158686 24 C 6.367273 8.532859 4.251915 3.511815 7.342887 25 C 5.532802 7.727678 2.870872 4.834555 6.643188 26 C 4.040206 4.387071 4.430798 11.355582 4.673307 27 C 4.418574 4.497351 5.187960 11.523989 4.802059 28 C 5.508290 5.082044 6.537529 12.838381 5.656889 29 C 6.200714 5.544832 7.212198 13.928791 6.332892 30 C 5.937974 5.451309 6.692972 13.799927 6.235286 31 C 4.926508 4.892769 5.367635 12.579614 5.455445 32 H 2.100652 2.150704 6.345854 9.643973 1.081798 33 H 3.232811 2.148434 6.164838 12.287112 3.146260 34 H 3.236934 5.018471 1.923270 8.170295 4.374835 35 H 5.085783 6.138596 3.322419 10.949544 6.146257 36 H 6.883039 8.920799 3.350368 7.716595 8.183143 37 H 6.890724 9.102521 4.073078 5.635881 8.091145 38 H 8.082446 10.314785 5.836246 3.491381 9.116785 39 H 6.632121 8.682478 4.892001 3.495051 7.487237 40 H 5.126883 7.214446 2.524152 5.648954 6.214569 41 H 4.205603 4.556739 4.930910 10.716224 4.600307 42 H 7.149743 6.273186 8.285408 14.930585 7.160701 43 H 6.734067 6.123852 7.453806 14.712528 7.004696 44 H 3.259350 3.960018 4.091304 10.986335 4.117526 45 H 2.515495 4.185657 2.765588 9.230683 3.745528 46 H 5.641777 6.968412 2.991349 9.638848 6.671273 47 H 6.638332 7.928671 3.469659 10.542127 7.746928 48 H 6.090842 6.953591 4.180230 11.327965 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789066 4.819100 3.915589 4.673557 18 C 6.672466 4.387701 4.272788 3.671321 4.347500 19 C 10.377989 8.975816 8.934452 8.921990 9.263424 20 C 7.387297 5.369405 5.286381 4.934339 5.478752 21 C 8.374892 6.411886 6.531468 6.147078 6.769752 22 C 9.255035 7.492881 7.598792 7.345469 7.885335 23 C 9.259121 7.685858 7.634344 7.544826 7.934193 24 C 8.374615 6.841799 6.603043 6.599906 6.872075 25 C 7.397466 5.642480 5.347176 5.237729 5.561896 26 C 3.316202 2.517893 1.524982 2.537842 2.998740 27 C 3.735575 3.585939 2.534092 3.623081 3.665551 28 C 4.403945 4.727780 3.809470 4.770809 4.657945 29 C 4.715025 5.087902 4.353908 5.125972 5.096594 30 C 4.383781 4.399086 3.851566 4.424421 4.637559 31 C 3.688582 3.113802 2.564738 3.127536 3.617185 32 H 3.130946 4.457736 5.221271 6.632457 7.638488 33 H 1.081084 2.861278 3.589966 4.875660 5.919139 34 H 4.381105 2.658089 1.923804 2.480358 3.077307 35 H 4.916027 2.739054 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615769 6.563352 6.822466 6.313260 7.047948 38 H 10.091272 8.353756 8.560449 8.276654 8.864355 39 H 8.625406 7.299632 6.944817 7.075911 7.213847 40 H 6.849657 5.155465 4.630774 4.613400 4.789710 41 H 4.018589 3.824972 2.724822 3.863038 3.818562 42 H 5.547994 6.136046 5.437770 6.176812 6.060454 43 H 5.032407 5.080073 4.700886 5.099368 5.350149 44 H 2.725436 1.091295 2.189206 2.816845 4.227860 45 H 3.301898 1.091380 2.177689 2.730023 4.176177 46 H 6.076313 4.224449 2.785715 2.169520 1.092367 47 H 6.848967 4.712430 3.515193 2.172167 1.093082 48 H 5.880675 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909045 11.868539 8.753722 29 C 6.579230 8.992133 8.556430 12.919284 9.552185 30 C 5.874462 8.221719 7.968682 12.739380 9.100331 31 C 4.532895 6.859826 6.616179 11.498360 7.771877 32 H 6.759481 7.926069 7.041862 8.887202 7.135318 33 H 5.733874 7.630289 7.224155 11.294915 8.086362 34 H 2.436320 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768498 6.907814 42 H 7.643537 10.058874 9.632881 13.936941 10.622503 43 H 6.519903 8.782625 8.670870 13.633831 9.877282 44 H 3.386211 5.145614 5.014312 9.892352 6.135850 45 H 2.552530 3.923289 3.538358 8.138915 4.486219 46 H 2.767250 4.799252 4.189992 8.574635 5.085820 47 H 2.690992 4.482874 4.394825 9.432154 5.580346 48 H 3.436271 5.707382 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930656 6.719314 27 C 8.705468 9.614345 9.370981 8.149450 7.063852 28 C 10.088789 10.997928 10.730239 9.486769 8.425428 29 C 10.851021 11.859845 11.718468 10.529488 9.386770 30 C 10.333762 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112094 10.194819 9.152681 7.889553 32 H 7.905856 8.355970 8.091705 7.332445 6.823969 33 H 9.102249 10.066487 10.126408 9.223682 8.166980 34 H 5.112894 6.007119 5.854244 4.737404 3.545486 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403522 6.419215 42 H 11.928310 12.926135 12.755881 11.546295 10.425416 43 H 11.064424 12.225354 12.329758 11.281034 10.016775 44 H 7.100221 8.259279 8.573381 7.796332 6.559598 45 H 5.426198 6.528695 6.830055 6.111402 4.920024 46 H 6.442882 7.429728 7.308391 6.150481 4.920329 47 H 6.778485 7.934064 8.088430 7.122536 5.810879 48 H 7.832890 8.935627 8.935816 7.822521 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645109 5.637787 6.466804 7.232407 7.238882 33 H 3.156638 3.668883 4.082651 4.086053 3.621160 34 H 3.196446 3.611173 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032401 9.217270 37 H 8.342478 9.148850 10.519220 11.167782 10.526098 38 H 10.060718 10.638000 12.023839 12.856387 12.392937 39 H 8.154356 8.188483 9.471597 10.606722 10.588462 40 H 5.900464 6.128599 7.467395 8.477621 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739531 3.988570 4.928009 4.985133 4.051205 45 H 3.462575 4.491583 5.717452 6.140467 5.434910 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008389 4.727614 5.639645 5.960347 5.406274 48 H 2.666762 3.192210 3.928300 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495144 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005973 4.958755 0.000000 35 H 2.832799 7.123842 4.789507 3.483055 0.000000 36 H 7.857478 8.728028 8.554340 5.229407 5.206396 37 H 9.148618 8.359710 9.279013 5.640860 6.817415 38 H 11.046503 9.108872 10.906908 7.030402 8.943286 39 H 9.448897 7.389575 9.498274 5.025218 8.085039 40 H 7.131756 6.464418 7.579292 2.761435 5.629921 41 H 3.369445 5.293467 4.221910 3.170547 4.522595 42 H 3.390731 8.017025 4.853250 6.933334 6.064457 43 H 2.136240 8.028692 4.130990 6.557886 4.576314 44 H 2.806431 5.154480 2.687424 3.641696 2.564509 45 H 4.106442 4.594272 3.791855 2.555326 3.019874 46 H 4.248284 7.414981 6.252139 2.655724 3.062789 47 H 4.428779 8.594208 6.840480 3.887188 2.514403 48 H 3.065557 7.890613 5.742592 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811205 10.096624 7.340878 5.439269 42 H 11.095209 12.250930 13.927998 11.582120 9.496001 43 H 9.728924 11.173586 13.144601 11.552263 9.241162 44 H 6.036944 7.111105 9.066892 8.311475 6.116850 45 H 4.829005 5.526253 7.347004 6.683717 4.608228 46 H 5.810311 6.879194 8.455291 6.376675 4.040568 47 H 5.373037 6.965497 8.863764 7.540658 5.153441 48 H 6.703479 8.112983 9.925170 8.087689 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985233 4.530368 0.000000 45 H 4.567429 7.199677 6.085401 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874106 5.985675 4.912786 4.822192 48 H 3.556634 5.132397 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583834835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000010 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3527 3350. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2419 2239. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000053 0.000000004 -0.000000311 2 9 0.000000332 0.000000474 0.000000429 3 9 0.000000282 0.000000869 0.000000175 4 8 0.000000205 0.000000047 0.000000076 5 7 0.000000038 -0.000000139 0.000000469 6 7 0.000000032 0.000000190 0.000000436 7 7 0.000000480 0.000000051 0.000001044 8 7 -0.000000168 -0.000000049 -0.000000201 9 7 -0.000000482 -0.000001261 -0.000000701 10 6 0.000000328 -0.000000161 0.000000638 11 6 0.000000125 0.000000053 0.000000737 12 6 -0.000000058 -0.000000037 0.000000255 13 6 -0.000000024 0.000000311 -0.000000004 14 6 0.000000065 0.000000378 -0.000000143 15 6 0.000000086 0.000000373 -0.000000310 16 6 0.000000044 -0.000000109 -0.000000112 17 6 -0.000000158 -0.000000394 -0.000000213 18 6 -0.000000105 -0.000000350 -0.000000497 19 6 -0.000000215 -0.000001223 -0.000000418 20 6 -0.000000162 -0.000000601 -0.000000333 21 6 -0.000000260 -0.000000797 -0.000000368 22 6 -0.000000350 -0.000000950 -0.000000464 23 6 -0.000000369 -0.000000906 -0.000000603 24 6 -0.000000257 -0.000000710 -0.000000529 25 6 -0.000000209 -0.000000507 -0.000000411 26 6 -0.000000066 0.000000552 0.000000189 27 6 0.000000169 0.000000622 0.000000141 28 6 0.000000214 0.000000784 0.000000367 29 6 0.000000268 0.000000981 0.000000291 30 6 0.000000304 0.000000866 0.000000320 31 6 0.000000160 0.000000597 0.000000507 32 1 0.000000071 -0.000000243 0.000000698 33 1 0.000000173 0.000000354 0.000000630 34 1 -0.000000035 -0.000000008 0.000000041 35 1 -0.000000009 0.000000381 -0.000000064 36 1 -0.000000185 -0.000000490 -0.000000370 37 1 -0.000000256 -0.000000831 -0.000000352 38 1 -0.000000339 -0.000001172 -0.000000467 39 1 -0.000000260 -0.000000684 -0.000000528 40 1 -0.000000175 -0.000000348 -0.000000408 41 1 0.000000119 0.000000482 0.000000038 42 1 0.000000322 0.000001133 0.000000398 43 1 0.000000299 0.000000977 0.000000460 44 1 0.000000057 0.000000229 0.000000317 45 1 0.000000051 -0.000000192 0.000000214 46 1 -0.000000058 0.000000362 -0.000000400 47 1 -0.000000040 0.000000452 -0.000000425 48 1 0.000000071 0.000000642 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000081 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= -5.64D-11 DEPred=-1.53D-11 R= 3.69D+00 Trust test= 3.69D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-7.23560685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.719559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977255 6.694373 2 9 0 -2.005378 10.811603 2.790464 3 9 0 2.380426 9.362864 -0.051223 4 8 0 1.084755 8.431537 4.468650 5 7 0 1.112906 11.207000 5.095357 6 7 0 2.111508 10.935109 5.962672 7 7 0 2.702804 12.624616 4.577927 8 7 0 -0.487055 7.380680 6.491406 9 7 0 3.763376 4.203117 11.978391 10 6 0 3.037973 11.809903 5.611629 11 6 0 1.483574 12.211745 4.279361 12 6 0 -0.111182 10.438718 5.109419 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350908 8.340590 4.375884 15 6 0 -1.363106 7.114366 3.453561 16 6 0 -1.472198 7.893357 5.806944 17 6 0 -2.182722 7.278571 8.051757 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980400 4.686034 11.266885 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109182 6.369121 10.064293 22 6 0 0.820815 5.793652 10.914435 23 6 0 2.016788 5.278594 10.393125 24 6 0 2.266420 5.349685 9.015730 25 6 0 1.326844 5.924529 8.174054 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293447 1.967004 28 6 0 1.293240 9.720935 0.652483 29 6 0 0.324964 10.502235 0.040646 30 6 0 -0.793890 10.863892 0.784486 31 6 0 -0.902682 10.436141 2.097900 32 1 0 3.987955 11.865136 6.126186 33 1 0 0.841908 12.607209 3.504367 34 1 0 0.914042 7.995911 5.326341 35 1 0 -2.211646 8.972414 4.139675 36 1 0 -2.732896 7.070638 8.958193 37 1 0 -1.018903 6.784563 10.485369 38 1 0 0.632233 5.747681 11.981604 39 1 0 3.191812 4.952193 8.612743 40 1 0 1.515708 5.973324 7.107554 41 1 0 1.958475 8.684680 2.413067 42 1 0 0.446197 10.817708 -0.989492 43 1 0 -1.583714 11.472965 0.358729 44 1 0 -0.939516 11.090531 4.826704 45 1 0 -0.259685 10.114540 6.140906 46 1 0 -0.479548 6.497710 3.633358 47 1 0 -2.255034 6.509368 3.635959 48 1 0 -1.366243 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793265 0.000000 5 N 5.441759 3.897764 5.612017 2.845479 0.000000 6 N 5.920254 5.198741 6.221833 3.090986 1.350321 7 N 7.628552 5.352479 5.672036 4.495769 2.192064 8 N 2.556261 5.270058 7.413332 2.768831 4.376020 9 N 9.350309 12.703095 13.162339 9.025007 10.171309 10 C 7.203494 5.864381 6.203891 4.066303 2.082285 11 C 6.599082 4.043513 5.260649 3.805897 1.346386 12 C 4.088017 3.017379 5.830763 2.422731 1.445284 13 C 4.036466 2.887280 4.881853 1.402940 2.499594 14 C 2.847954 3.007956 5.879386 2.439125 3.847640 15 C 3.716405 3.810745 5.599401 2.959285 5.057250 16 C 1.738193 4.230791 7.163818 2.935758 4.262552 17 C 1.715143 6.339951 9.530209 4.984415 5.918954 18 C 2.543650 6.355797 8.782929 4.081285 5.337493 19 C 8.190297 11.585780 12.261007 7.989885 9.170512 20 C 3.983503 7.641125 9.482816 4.759613 6.048881 21 C 4.700519 8.731541 10.839018 6.081962 7.041939 22 C 6.074957 9.958218 11.636895 6.969666 7.953070 23 C 6.765799 10.227046 11.220424 6.775629 8.001835 24 C 6.297189 9.318517 9.916061 5.618726 7.141993 25 C 4.981781 7.998140 8.977047 4.480370 6.117896 26 C 5.265519 2.375785 3.626384 2.357952 3.023894 27 C 6.424480 3.625302 2.348207 2.647753 3.667842 28 C 7.594246 4.079387 1.343649 4.033503 4.688288 29 C 7.840133 3.617693 2.351920 4.946948 5.164073 30 C 6.926085 2.344010 3.609401 4.797783 4.726224 31 C 5.605753 1.355196 4.068102 3.686298 3.693449 32 H 7.985867 6.939526 6.856085 4.792244 3.124366 33 H 6.789756 3.441060 5.053219 4.292441 2.136650 34 H 4.112709 4.783494 5.739080 0.977009 3.225523 35 H 2.843150 2.290313 6.229222 3.356640 4.118173 36 H 2.449580 7.250171 10.609898 6.048346 6.842601 37 H 4.424842 8.740810 11.367623 6.583221 7.290733 38 H 6.772132 10.820229 12.685214 7.990765 8.800887 39 H 7.122528 9.759221 9.755854 5.806809 7.471042 40 H 4.925247 7.378635 7.967736 3.632127 5.621615 41 H 6.562392 4.514239 2.590502 2.247864 3.777799 42 H 8.873685 4.505366 2.595797 5.991067 6.133632 43 H 7.366595 2.555099 4.509434 5.767361 5.456935 44 H 4.157035 2.315197 6.148254 3.360971 2.073204 45 H 3.491410 3.841719 6.773306 2.726987 2.042216 46 H 4.211114 4.652773 5.474002 2.623823 5.181773 47 H 3.465808 4.391630 6.574591 3.942372 5.961595 48 H 4.611165 3.471374 4.882537 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434643 6.429266 0.000000 9 N 9.178086 11.261142 7.633483 0.000000 10 C 1.321678 1.358174 5.728686 9.946108 0.000000 11 C 2.204004 1.321411 5.667071 11.340664 2.086282 12 C 2.432036 3.602660 3.376798 10.053740 3.471245 13 C 3.301944 4.417500 2.973570 10.018739 4.295438 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939646 3.172836 10.364791 6.787844 16 C 4.703133 6.428526 1.304543 8.894709 5.976548 17 C 6.014563 8.032189 2.306601 7.760989 7.330951 18 C 5.229315 7.360715 1.378566 6.863256 6.534590 19 C 8.242608 10.384618 6.487647 1.162970 9.095864 20 C 5.618635 7.859321 2.462813 5.393771 6.839185 21 C 6.527099 8.782864 3.732501 4.832395 7.702786 22 C 7.253994 9.505540 4.877742 3.510052 8.320505 23 C 7.185685 9.394211 5.090325 2.592351 8.158647 24 C 6.367271 8.532828 4.251915 3.511816 7.342862 25 C 5.532796 7.727650 2.870872 4.834555 6.643163 26 C 4.040240 4.387082 4.430797 11.355586 4.673338 27 C 4.418625 4.497354 5.187960 11.523992 4.802100 28 C 5.508347 5.082061 6.537527 12.838383 5.656944 29 C 6.200766 5.544866 7.212196 13.928794 6.332950 30 C 5.938014 5.451350 6.692970 13.799931 6.235336 31 C 4.926537 4.892800 5.367632 12.579617 5.455481 32 H 2.100653 2.150704 6.345821 9.643924 1.081798 33 H 3.232810 2.148435 6.164831 12.287100 3.146260 34 H 3.236932 5.018437 1.923267 8.170297 4.374815 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882989 8.920776 3.350368 7.716594 8.183095 37 H 6.890668 9.102483 4.073077 5.635881 8.091083 38 H 8.082402 10.314743 5.836246 3.491381 9.116726 39 H 6.632135 8.682450 4.892001 3.495051 7.487225 40 H 5.126895 7.214423 2.524153 5.648955 6.214559 41 H 4.205656 4.556725 4.930911 10.716226 4.600341 42 H 7.149799 6.273225 8.285406 14.930588 7.160765 43 H 6.734102 6.123902 7.453803 14.712532 7.004747 44 H 3.259345 3.960026 4.091326 10.986369 4.117527 45 H 2.515484 4.185657 2.765599 9.230719 3.745522 46 H 5.641790 6.968397 2.991343 9.638835 6.671275 47 H 6.638334 7.928665 3.469656 10.542116 7.746927 48 H 6.090858 6.953590 4.180226 11.327954 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211719 4.789067 4.819099 3.915589 4.673557 18 C 6.672454 4.387708 4.272788 3.671321 4.347497 19 C 10.377972 8.975837 8.934458 8.921990 9.263415 20 C 7.387283 5.369418 5.286383 4.934339 5.478747 21 C 8.374877 6.411896 6.531468 6.147078 6.769748 22 C 9.255018 7.492894 7.598794 7.345469 7.885330 23 C 9.259104 7.685876 7.634349 7.544825 7.934185 24 C 8.374599 6.841822 6.603050 6.599905 6.872065 25 C 7.397451 5.642500 5.347182 5.237728 5.561887 26 C 3.316196 2.517891 1.524981 2.537840 2.998737 27 C 3.735553 3.585940 2.534092 3.623080 3.665549 28 C 4.403931 4.727779 3.809470 4.770806 4.657941 29 C 4.715029 5.087899 4.353907 5.125968 5.096590 30 C 4.383799 4.399080 3.851564 4.424417 4.637555 31 C 3.688598 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457737 5.221281 6.632454 7.638494 33 H 1.081084 2.861280 3.589943 4.875656 5.919121 34 H 4.381071 2.658091 1.923805 2.480358 3.077309 35 H 4.916038 2.739051 2.169165 1.093557 2.154789 36 H 8.130256 5.747208 5.878397 4.951789 5.672672 37 H 8.615754 6.563356 6.822464 6.313260 7.047947 38 H 10.091256 8.353767 8.560450 8.276653 8.864350 39 H 8.625390 7.299658 6.944825 7.075910 7.213835 40 H 6.849642 5.155488 4.630783 4.613399 4.789698 41 H 4.018553 3.824976 2.724824 3.863039 3.818562 42 H 5.548000 6.136042 5.437769 6.176808 6.060449 43 H 5.032435 5.080066 4.700884 5.099363 5.350144 44 H 2.725448 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177688 2.730013 4.176171 46 H 6.076295 4.224452 2.785718 2.169520 1.092366 47 H 6.848960 4.712428 3.515193 2.172166 1.093082 48 H 5.880666 4.241900 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533280 7.373754 28 C 6.128308 8.532099 7.909044 11.868541 8.753722 29 C 6.579227 8.992130 8.556428 12.919287 9.552184 30 C 5.874458 8.221715 7.968680 12.739383 9.100330 31 C 4.532892 6.859822 6.616176 11.498362 7.771877 32 H 6.759454 7.926012 7.041811 8.887151 7.135263 33 H 5.733877 7.630303 7.224156 11.294903 8.086358 34 H 2.436317 4.187173 3.172120 7.107403 3.783531 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768501 6.907815 42 H 7.643534 10.058871 9.632879 13.936943 10.622502 43 H 6.519898 8.782621 8.670867 13.633834 9.877281 44 H 3.386229 5.145636 5.014336 9.892384 6.135878 45 H 2.552523 3.923283 3.538366 8.138949 4.486239 46 H 2.767248 4.799250 4.189986 8.574622 5.085811 47 H 2.690992 4.482876 4.394823 9.432145 5.580341 48 H 3.436270 5.707383 5.404079 10.242595 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038867 7.930660 6.719317 27 C 8.705467 9.614344 9.370982 8.149453 7.063854 28 C 10.088787 10.997927 10.730239 9.486771 8.425430 29 C 10.851019 11.859844 11.718469 10.529490 9.386771 30 C 10.333760 11.442485 11.463918 10.369443 9.137862 31 C 8.979628 10.112093 10.194820 9.152684 7.889555 32 H 7.905783 8.355898 8.091651 7.332411 6.823936 33 H 9.102250 10.066484 10.126398 9.223666 8.166967 34 H 5.112888 6.007114 5.854243 4.737408 3.545490 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051275 8.676760 7.403526 6.419219 42 H 11.928308 12.926134 12.755882 11.546296 10.425417 43 H 11.064422 12.225353 12.329759 11.281035 10.016775 44 H 7.100248 8.259308 8.573412 7.796364 6.559628 45 H 5.426213 6.528716 6.830086 6.111438 4.920057 46 H 6.442875 7.429719 7.308378 6.150467 4.920316 47 H 6.778483 7.934060 8.088422 7.122525 5.810868 48 H 7.832886 8.935621 8.935807 7.822510 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645148 5.637844 6.466879 7.232482 7.238943 33 H 3.156603 3.668818 4.082587 4.086013 3.621151 34 H 3.196447 3.611177 4.996444 5.879392 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104267 36 H 7.302353 8.315329 9.603055 10.032397 9.217266 37 H 8.342475 9.148847 10.519217 11.167779 10.526095 38 H 10.060717 10.637998 12.023837 12.856386 12.392937 39 H 8.154361 8.188488 9.471601 10.606725 10.588465 40 H 5.900469 6.128603 7.467398 8.477623 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988558 4.927993 4.985113 4.051184 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324001 3.654300 4.734720 5.439765 5.222875 47 H 4.008385 4.727611 5.639640 5.960340 5.406267 48 H 2.666758 3.192205 3.928293 4.235701 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495187 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005956 4.958716 0.000000 35 H 2.832795 7.123843 4.789524 3.483054 0.000000 36 H 7.857474 8.727962 8.554359 5.229401 5.206397 37 H 9.148615 8.359625 9.279020 5.640851 6.817416 38 H 11.046503 9.108790 10.906908 7.030396 8.943288 39 H 9.448901 7.389560 9.498253 5.025225 8.085040 40 H 7.131758 6.464406 7.579274 2.761445 5.629922 41 H 3.369445 5.293520 4.221834 3.170554 4.522596 42 H 3.390731 8.017109 4.853212 6.933337 6.064453 43 H 2.136241 8.028752 4.131003 6.557885 4.576309 44 H 2.806413 5.154478 2.687445 3.641702 2.564517 45 H 4.106430 4.594263 3.791865 2.555336 3.019856 46 H 4.248283 7.414988 6.252108 2.655729 3.062789 47 H 4.428773 8.594208 6.840470 3.887190 2.514400 48 H 3.065552 7.890631 5.742568 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811202 10.096623 7.340884 5.439275 42 H 11.095205 12.250926 13.927997 11.582123 9.496002 43 H 9.728919 11.173583 13.144600 11.552266 9.241163 44 H 6.036965 7.111129 9.066920 8.311508 6.116880 45 H 4.828998 5.526257 7.347022 6.683759 4.608265 46 H 5.810309 6.879189 8.455283 6.376659 4.040553 47 H 5.373039 6.965498 8.863761 7.540643 5.153427 48 H 6.703480 8.112982 9.925165 8.087676 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473490 5.985212 4.530347 0.000000 45 H 4.567441 7.199673 6.085387 1.772528 0.000000 46 H 3.495126 6.394539 6.057684 4.767563 4.406541 47 H 4.897051 6.874099 5.985666 4.912792 4.822183 48 H 3.556630 5.132390 4.544115 4.416968 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586776328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000011 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2781 384. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000080 -0.000000173 -0.000000115 2 9 0.000000035 0.000000673 0.000000201 3 9 0.000000181 0.000000910 0.000000275 4 8 -0.000000151 0.000000249 -0.000000064 5 7 0.000000210 0.000000218 0.000000533 6 7 0.000000139 -0.000000542 0.000000552 7 7 -0.000000097 0.000000063 0.000000560 8 7 0.000000007 -0.000000254 -0.000000264 9 7 -0.000000344 -0.000001326 -0.000000574 10 6 -0.000000082 -0.000000112 0.000000718 11 6 0.000000280 0.000000278 0.000000646 12 6 0.000000250 0.000000205 0.000000397 13 6 0.000000175 0.000000173 0.000000220 14 6 -0.000000005 0.000000137 -0.000000041 15 6 -0.000000063 0.000000479 -0.000000310 16 6 -0.000000131 0.000000144 -0.000000247 17 6 -0.000000131 -0.000000309 -0.000000414 18 6 -0.000000191 -0.000000367 -0.000000105 19 6 -0.000000527 -0.000001046 -0.000000750 20 6 -0.000000246 -0.000000517 -0.000000423 21 6 -0.000000251 -0.000000792 -0.000000427 22 6 -0.000000272 -0.000001016 -0.000000462 23 6 -0.000000255 -0.000000976 -0.000000419 24 6 -0.000000261 -0.000000706 -0.000000454 25 6 -0.000000204 -0.000000532 -0.000000436 26 6 0.000000373 0.000000430 0.000000193 27 6 0.000000145 0.000000539 0.000000195 28 6 0.000000233 0.000000837 0.000000114 29 6 0.000000288 0.000000931 0.000000415 30 6 0.000000228 0.000000879 0.000000426 31 6 0.000000252 0.000000696 0.000000059 32 1 0.000000160 -0.000000297 0.000000748 33 1 0.000000310 0.000000292 0.000000855 34 1 0.000000002 0.000000006 -0.000000192 35 1 0.000000147 0.000000292 0.000000043 36 1 -0.000000189 -0.000000490 -0.000000365 37 1 -0.000000251 -0.000000832 -0.000000360 38 1 -0.000000363 -0.000001155 -0.000000492 39 1 -0.000000263 -0.000000666 -0.000000526 40 1 -0.000000154 -0.000000331 -0.000000407 41 1 0.000000115 0.000000457 0.000000141 42 1 0.000000335 0.000001136 0.000000422 43 1 0.000000315 0.000000984 0.000000442 44 1 0.000000209 0.000000096 0.000000505 45 1 0.000000032 0.000000006 0.000000309 46 1 0.000000025 0.000000350 -0.000000373 47 1 0.000000007 0.000000405 -0.000000475 48 1 0.000000058 0.000000576 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001326 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000568 RMS 0.000000087 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= 6.50D-11 DEPred=-1.72D-11 R=-3.78D+00 Trust test=-3.78D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.44676714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 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-0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56876 0.00000 0.00000 0.00003 0.00003 -1.56873 D15 2.56796 0.00000 0.00000 0.00003 0.00003 2.56799 D16 0.52848 0.00000 0.00000 0.00003 0.00003 0.52851 D17 1.53700 0.00000 0.00000 0.00003 0.00003 1.53703 D18 -0.60947 0.00000 0.00000 0.00003 0.00003 -0.60944 D19 -2.64895 0.00000 0.00000 0.00004 0.00004 -2.64892 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12401 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 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0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.954002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977243 6.694370 2 9 0 -2.005369 10.811613 2.790469 3 9 0 2.380434 9.362864 -0.051215 4 8 0 1.084753 8.431520 4.468645 5 7 0 1.112912 11.206997 5.095349 6 7 0 2.111550 10.935088 5.962616 7 7 0 2.702775 12.624646 4.577903 8 7 0 -0.487058 7.380674 6.491408 9 7 0 3.763373 4.203131 11.978403 10 6 0 3.037992 11.809903 5.611566 11 6 0 1.483538 12.211772 4.279371 12 6 0 -0.111169 10.438705 5.109431 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363113 7.114366 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182729 7.278560 8.051755 18 6 0 -0.862550 7.032621 7.771373 19 6 0 2.980396 4.686044 11.266895 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109193 6.369110 10.064295 22 6 0 0.820804 5.793645 10.914439 23 6 0 2.016783 5.278598 10.393133 24 6 0 2.266421 5.349695 9.015740 25 6 0 1.326844 5.924534 8.174061 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293444 1.967009 28 6 0 1.293248 9.720937 0.652490 29 6 0 0.324977 10.502244 0.040655 30 6 0 -0.793877 10.863903 0.784495 31 6 0 -0.902673 10.436147 2.097906 32 1 0 3.987994 11.865129 6.126088 33 1 0 0.841838 12.607255 3.504414 34 1 0 0.914042 7.995893 5.326336 35 1 0 -2.211645 8.972416 4.139679 36 1 0 -2.732905 7.070625 8.958190 37 1 0 -1.018919 6.784544 10.485368 38 1 0 0.632218 5.747670 11.981607 39 1 0 3.191817 4.952212 8.612755 40 1 0 1.515713 5.973334 7.107562 41 1 0 1.958474 8.684672 2.413071 42 1 0 0.446213 10.817720 -0.989482 43 1 0 -1.583697 11.472981 0.358739 44 1 0 -0.939512 11.090514 4.826736 45 1 0 -0.259651 10.114521 6.140919 46 1 0 -0.479556 6.497708 3.633352 47 1 0 -2.255041 6.509369 3.635957 48 1 0 -1.366252 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918730 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793259 0.000000 5 N 5.441775 3.897753 5.612001 2.845492 0.000000 6 N 5.920296 5.198730 6.221765 3.090973 1.350321 7 N 7.628567 5.352442 5.672025 4.495803 2.192064 8 N 2.556261 5.270063 7.413333 2.768833 4.376029 9 N 9.350309 12.703092 13.162336 9.025006 10.171309 10 C 7.203530 5.864355 6.203828 4.066311 2.082284 11 C 6.599083 4.043482 5.260672 3.805937 1.346386 12 C 4.088024 3.017390 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499595 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230798 7.163819 2.935760 4.262561 17 C 1.715142 6.339958 9.530211 4.984419 5.918970 18 C 2.543650 6.355802 8.782930 4.081288 5.337506 19 C 8.190297 11.585778 12.261004 7.989885 9.170514 20 C 3.983503 7.641128 9.482816 4.759615 6.048891 21 C 4.700518 8.731544 10.839020 6.081968 7.041954 22 C 6.074956 9.958220 11.636896 6.969670 7.953082 23 C 6.765799 10.227046 11.220423 6.775630 8.001839 24 C 6.297189 9.318516 9.916058 5.618723 7.141991 25 C 4.981781 7.998140 8.977045 4.480367 6.117896 26 C 5.265523 2.375786 3.626384 2.357951 3.023882 27 C 6.424483 3.625303 2.348207 2.647748 3.667831 28 C 7.594250 4.079387 1.343648 4.033498 4.688271 29 C 7.840138 3.617692 2.351920 4.946944 5.164053 30 C 6.926092 2.344009 3.609401 4.797781 4.726205 31 C 5.605760 1.355196 4.068102 3.686298 3.693434 32 H 7.985914 6.939499 6.855995 4.792244 3.124365 33 H 6.789736 3.441022 5.053301 4.292495 2.136650 34 H 4.112716 4.783499 5.739074 0.977009 3.225538 35 H 2.843151 2.290320 6.229224 3.356639 4.118171 36 H 2.449579 7.250178 10.609899 6.048351 6.842618 37 H 4.424841 8.740815 11.367626 6.583229 7.290754 38 H 6.772131 10.820231 12.685216 7.990771 8.800902 39 H 7.122529 9.759219 9.755849 5.806802 7.471033 40 H 4.925249 7.378635 7.967732 3.632119 5.621608 41 H 6.562392 4.514240 2.590502 2.247857 3.777792 42 H 8.873691 4.505365 2.595797 5.991063 6.133611 43 H 7.366603 2.555098 4.509434 5.767360 5.456915 44 H 4.157020 2.315215 6.148270 3.360971 2.073202 45 H 3.491433 3.841743 6.773298 2.726979 2.042217 46 H 4.211113 4.652777 5.474002 2.623814 5.181775 47 H 3.465802 4.391639 6.574595 3.942367 5.961598 48 H 4.611161 3.471378 4.882543 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434664 6.429291 0.000000 9 N 9.178096 11.261180 7.633483 0.000000 10 C 1.321678 1.358174 5.728714 9.946144 0.000000 11 C 2.204004 1.321411 5.667086 11.340682 2.086281 12 C 2.432036 3.602658 3.376789 10.053717 3.471244 13 C 3.301930 4.417507 2.973568 10.018733 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729356 15 C 5.741651 6.939653 3.172840 10.364801 6.787841 16 C 4.703155 6.428540 1.304543 8.894709 5.976570 17 C 6.014610 8.032213 2.306601 7.760989 7.330997 18 C 5.229352 7.360743 1.378566 6.863255 6.534632 19 C 8.242622 10.384657 6.487646 1.162970 9.095902 20 C 5.618666 7.859354 2.462813 5.393771 6.839229 21 C 6.527145 8.782903 3.732501 4.832395 7.702843 22 C 7.254034 9.505581 4.877742 3.510052 8.320561 23 C 7.185704 9.394249 5.090325 2.592351 8.158689 24 C 6.367273 8.532861 4.251915 3.511815 7.342888 25 C 5.532802 7.727680 2.870872 4.834555 6.643190 26 C 4.040203 4.387070 4.430798 11.355582 4.673305 27 C 4.418571 4.497351 5.187960 11.523989 4.802056 28 C 5.508286 5.082043 6.537529 12.838380 5.656885 29 C 6.200711 5.544829 7.212199 13.928791 6.332888 30 C 5.937972 5.451306 6.692972 13.799927 6.235283 31 C 4.926506 4.892767 5.367635 12.579614 5.455442 32 H 2.100652 2.150704 6.345856 9.643975 1.081798 33 H 3.232811 2.148434 6.164839 12.287113 3.146260 34 H 3.236935 5.018474 1.923271 8.170295 4.374837 35 H 5.085783 6.138595 3.322419 10.949543 6.146256 36 H 6.883043 8.920800 3.350368 7.716595 8.183146 37 H 6.890728 9.102524 4.073078 5.635881 8.091149 38 H 8.082449 10.314788 5.836246 3.491381 9.116789 39 H 6.632120 8.682479 4.892001 3.495051 7.487238 40 H 5.126882 7.214447 2.524152 5.648954 6.214570 41 H 4.205600 4.556740 4.930910 10.716223 4.600304 42 H 7.149740 6.273183 8.285408 14.930585 7.160697 43 H 6.734064 6.123849 7.453806 14.712528 7.004693 44 H 3.259350 3.960017 4.091303 10.986333 4.117526 45 H 2.515496 4.185656 2.765587 9.230681 3.745529 46 H 5.641776 6.968413 2.991349 9.638849 6.671273 47 H 6.638332 7.928671 3.469660 10.542127 7.746928 48 H 6.090841 6.953591 4.180230 11.327965 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673557 18 C 6.672466 4.387700 4.272788 3.671321 4.347500 19 C 10.377989 8.975814 8.934452 8.921990 9.263425 20 C 7.387298 5.369404 5.286381 4.934339 5.478752 21 C 8.374893 6.411886 6.531468 6.147078 6.769752 22 C 9.255036 7.492881 7.598792 7.345469 7.885336 23 C 9.259122 7.685856 7.634344 7.544826 7.934194 24 C 8.374616 6.841798 6.603043 6.599906 6.872076 25 C 7.397467 5.642479 5.347175 5.237729 5.561897 26 C 3.316202 2.517893 1.524982 2.537843 2.998740 27 C 3.735576 3.585939 2.534091 3.623081 3.665551 28 C 4.403945 4.727780 3.809470 4.770809 4.657945 29 C 4.715025 5.087902 4.353908 5.125972 5.096595 30 C 4.383780 4.399086 3.851566 4.424421 4.637560 31 C 3.688581 3.113803 2.564739 3.127536 3.617185 32 H 3.130946 4.457736 5.221271 6.632458 7.638488 33 H 1.081084 2.861278 3.589968 4.875660 5.919140 34 H 4.381107 2.658089 1.923804 2.480358 3.077306 35 H 4.916026 2.739055 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615770 6.563352 6.822466 6.313260 7.047949 38 H 10.091273 8.353755 8.560449 8.276654 8.864355 39 H 8.625407 7.299630 6.944816 7.075911 7.213848 40 H 6.849657 5.155463 4.630774 4.613400 4.789710 41 H 4.018591 3.824972 2.724822 3.863038 3.818562 42 H 5.547993 6.136046 5.437770 6.176812 6.060454 43 H 5.032405 5.080074 4.700886 5.099369 5.350149 44 H 2.725436 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730023 4.176178 46 H 6.076314 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909045 11.868539 8.753722 29 C 6.579230 8.992133 8.556430 12.919284 9.552185 30 C 5.874462 8.221720 7.968683 12.739380 9.100331 31 C 4.532896 6.859827 6.616179 11.498360 7.771877 32 H 6.759482 7.926073 7.041865 8.887205 7.135321 33 H 5.733874 7.630288 7.224155 11.294916 8.086362 34 H 2.436320 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768498 6.907814 42 H 7.643537 10.058875 9.632881 13.936940 10.622503 43 H 6.519903 8.782626 8.670871 13.633831 9.877283 44 H 3.386210 5.145613 5.014310 9.892349 6.135849 45 H 2.552531 3.923289 3.538357 8.138913 4.486217 46 H 2.767250 4.799252 4.189992 8.574636 5.085821 47 H 2.690992 4.482874 4.394826 9.432155 5.580346 48 H 3.436271 5.707382 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930656 6.719313 27 C 8.705468 9.614344 9.370980 8.149450 7.063851 28 C 10.088788 10.997928 10.730238 9.486768 8.425428 29 C 10.851021 11.859845 11.718468 10.529487 9.386770 30 C 10.333762 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112094 10.194819 9.152681 7.889553 32 H 7.905861 8.355974 8.091708 7.332447 6.823971 33 H 9.102249 10.066488 10.126409 9.223682 8.166981 34 H 5.112894 6.007119 5.854243 4.737404 3.545486 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676758 7.403522 6.419215 42 H 11.928310 12.926135 12.755881 11.546294 10.425415 43 H 11.064424 12.225354 12.329758 11.281033 10.016774 44 H 7.100219 8.259277 8.573379 7.796330 6.559596 45 H 5.426197 6.528693 6.830053 6.111399 4.920022 46 H 6.442882 7.429729 7.308391 6.150482 4.920330 47 H 6.778486 7.934065 8.088431 7.122537 5.810879 48 H 7.832890 8.935628 8.935816 7.822521 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645106 5.637784 6.466799 7.232402 7.238878 33 H 3.156639 3.668887 4.082655 4.086055 3.621160 34 H 3.196446 3.611172 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032401 9.217270 37 H 8.342478 9.148850 10.519220 11.167782 10.526098 38 H 10.060718 10.638000 12.023839 12.856387 12.392938 39 H 8.154356 8.188482 9.471596 10.606721 10.588461 40 H 5.900464 6.128598 7.467394 8.477620 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739532 3.988570 4.928010 4.985134 4.051206 45 H 3.462575 4.491583 5.717452 6.140468 5.434911 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008389 4.727614 5.639645 5.960347 5.406275 48 H 2.666763 3.192210 3.928300 4.235708 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495141 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005974 4.958757 0.000000 35 H 2.832799 7.123842 4.789506 3.483055 0.000000 36 H 7.857479 8.728032 8.554339 5.229408 5.206396 37 H 9.148619 8.359715 9.279013 5.640861 6.817414 38 H 11.046504 9.108877 10.906908 7.030403 8.943286 39 H 9.448897 7.389576 9.498275 5.025217 8.085039 40 H 7.131756 6.464419 7.579293 2.761434 5.629921 41 H 3.369445 5.293463 4.221914 3.170547 4.522595 42 H 3.390731 8.017020 4.853252 6.933334 6.064457 43 H 2.136240 8.028689 4.130989 6.557886 4.576315 44 H 2.806432 5.154480 2.687423 3.641695 2.564509 45 H 4.106443 4.594272 3.791854 2.555325 3.019875 46 H 4.248285 7.414981 6.252141 2.655723 3.062789 47 H 4.428780 8.594208 6.840481 3.887187 2.514403 48 H 3.065557 7.890611 5.742593 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811205 10.096624 7.340877 5.439268 42 H 11.095209 12.250930 13.927998 11.582119 9.496000 43 H 9.728924 11.173586 13.144601 11.552262 9.241162 44 H 6.036942 7.111104 9.066890 8.311473 6.116848 45 H 4.829005 5.526252 7.347003 6.683715 4.608226 46 H 5.810311 6.879194 8.455292 6.376676 4.040569 47 H 5.373037 6.965497 8.863765 7.540659 5.153442 48 H 6.703479 8.112983 9.925170 8.087690 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985234 4.530370 0.000000 45 H 4.567428 7.199677 6.085403 1.772527 0.000000 46 H 3.495123 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874107 5.985675 4.912786 4.822193 48 H 3.556634 5.132398 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583679588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000012 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3150 1519. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000052 0.000000017 -0.000000322 2 9 0.000000361 0.000000455 0.000000450 3 9 0.000000290 0.000000865 0.000000167 4 8 0.000000231 0.000000030 0.000000093 5 7 0.000000030 -0.000000157 0.000000458 6 7 0.000000027 0.000000237 0.000000435 7 7 0.000000505 0.000000049 0.000001073 8 7 -0.000000178 -0.000000039 -0.000000193 9 7 -0.000000491 -0.000001258 -0.000000708 10 6 0.000000361 -0.000000166 0.000000635 11 6 0.000000114 0.000000043 0.000000742 12 6 -0.000000079 -0.000000057 0.000000238 13 6 -0.000000031 0.000000313 -0.000000014 14 6 0.000000073 0.000000394 -0.000000150 15 6 0.000000096 0.000000367 -0.000000311 16 6 0.000000053 -0.000000122 -0.000000104 17 6 -0.000000157 -0.000000401 -0.000000204 18 6 -0.000000098 -0.000000350 -0.000000516 19 6 -0.000000191 -0.000001236 -0.000000394 20 6 -0.000000157 -0.000000605 -0.000000325 21 6 -0.000000260 -0.000000796 -0.000000371 22 6 -0.000000359 -0.000000945 -0.000000465 23 6 -0.000000378 -0.000000901 -0.000000615 24 6 -0.000000258 -0.000000710 -0.000000538 25 6 -0.000000213 -0.000000506 -0.000000408 26 6 -0.000000104 0.000000565 0.000000185 27 6 0.000000179 0.000000626 0.000000131 28 6 0.000000213 0.000000781 0.000000385 29 6 0.000000267 0.000000985 0.000000279 30 6 0.000000309 0.000000864 0.000000315 31 6 0.000000141 0.000000593 0.000000540 32 1 0.000000068 -0.000000240 0.000000696 33 1 0.000000168 0.000000357 0.000000620 34 1 -0.000000040 -0.000000006 0.000000057 35 1 -0.000000020 0.000000391 -0.000000074 36 1 -0.000000184 -0.000000491 -0.000000371 37 1 -0.000000256 -0.000000832 -0.000000352 38 1 -0.000000337 -0.000001174 -0.000000464 39 1 -0.000000260 -0.000000686 -0.000000528 40 1 -0.000000176 -0.000000350 -0.000000408 41 1 0.000000118 0.000000486 0.000000030 42 1 0.000000322 0.000001133 0.000000396 43 1 0.000000298 0.000000975 0.000000462 44 1 0.000000041 0.000000239 0.000000301 45 1 0.000000051 -0.000000205 0.000000208 46 1 -0.000000063 0.000000363 -0.000000402 47 1 -0.000000044 0.000000455 -0.000000422 48 1 0.000000072 0.000000647 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000616 RMS 0.000000094 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= -2.96D-11 DEPred=-1.95D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.74986444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.193062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977256 6.694373 2 9 0 -2.005379 10.811602 2.790464 3 9 0 2.380426 9.362864 -0.051224 4 8 0 1.084755 8.431538 4.468651 5 7 0 1.112905 11.207001 5.095357 6 7 0 2.111506 10.935111 5.962674 7 7 0 2.702806 12.624615 4.577929 8 7 0 -0.487054 7.380681 6.491406 9 7 0 3.763375 4.203116 11.978390 10 6 0 3.037972 11.809903 5.611633 11 6 0 1.483575 12.211743 4.279361 12 6 0 -0.111183 10.438719 5.109418 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350908 8.340590 4.375884 15 6 0 -1.363105 7.114366 3.453562 16 6 0 -1.472197 7.893357 5.806944 17 6 0 -2.182721 7.278572 8.051757 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980400 4.686034 11.266885 20 6 0 0.125106 6.437948 8.682744 21 6 0 -0.109181 6.369121 10.064293 22 6 0 0.820815 5.793652 10.914435 23 6 0 2.016788 5.278593 10.393125 24 6 0 2.266420 5.349684 9.015730 25 6 0 1.326843 5.924528 8.174054 26 6 0 0.065208 9.648515 2.725254 27 6 0 1.182086 9.293447 1.967003 28 6 0 1.293239 9.720935 0.652482 29 6 0 0.324963 10.502235 0.040646 30 6 0 -0.793891 10.863891 0.784486 31 6 0 -0.902683 10.436140 2.097900 32 1 0 3.987953 11.865137 6.126191 33 1 0 0.841911 12.607206 3.504364 34 1 0 0.914043 7.995912 5.326342 35 1 0 -2.211646 8.972413 4.139674 36 1 0 -2.732896 7.070639 8.958193 37 1 0 -1.018902 6.784564 10.485369 38 1 0 0.632234 5.747681 11.981604 39 1 0 3.191811 4.952192 8.612743 40 1 0 1.515707 5.973323 7.107554 41 1 0 1.958475 8.684681 2.413066 42 1 0 0.446195 10.817707 -0.989492 43 1 0 -1.583716 11.472964 0.358729 44 1 0 -0.939517 11.090532 4.826702 45 1 0 -0.259687 10.114542 6.140905 46 1 0 -0.479548 6.497710 3.633358 47 1 0 -2.255033 6.509367 3.635959 48 1 0 -1.366243 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918719 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793266 0.000000 5 N 5.441758 3.897765 5.612018 2.845478 0.000000 6 N 5.920251 5.198742 6.221837 3.090987 1.350321 7 N 7.628551 5.352480 5.672037 4.495767 2.192064 8 N 2.556261 5.270057 7.413333 2.768831 4.376020 9 N 9.350309 12.703095 13.162339 9.025007 10.171310 10 C 7.203492 5.864383 6.203895 4.066302 2.082285 11 C 6.599082 4.043515 5.260648 3.805895 1.346386 12 C 4.088016 3.017378 5.830764 2.422731 1.445284 13 C 4.036465 2.887280 4.881853 1.402940 2.499594 14 C 2.847954 3.007955 5.879386 2.439125 3.847639 15 C 3.716405 3.810744 5.599401 2.959285 5.057250 16 C 1.738193 4.230791 7.163818 2.935758 4.262551 17 C 1.715143 6.339950 9.530210 4.984414 5.918953 18 C 2.543650 6.355797 8.782929 4.081285 5.337493 19 C 8.190297 11.585780 12.261007 7.989885 9.170513 20 C 3.983503 7.641125 9.482816 4.759613 6.048881 21 C 4.700519 8.731540 10.839019 6.081962 7.041938 22 C 6.074957 9.958218 11.636895 6.969665 7.953070 23 C 6.765799 10.227046 11.220425 6.775629 8.001835 24 C 6.297189 9.318517 9.916061 5.618727 7.141994 25 C 4.981781 7.998140 8.977048 4.480370 6.117896 26 C 5.265519 2.375785 3.626384 2.357952 3.023894 27 C 6.424480 3.625302 2.348207 2.647754 3.667843 28 C 7.594246 4.079387 1.343649 4.033504 4.688289 29 C 7.840133 3.617693 2.351920 4.946948 5.164074 30 C 6.926085 2.344010 3.609401 4.797783 4.726225 31 C 5.605753 1.355195 4.068102 3.686298 3.693450 32 H 7.985864 6.939528 6.856090 4.792244 3.124366 33 H 6.789757 3.441062 5.053215 4.292438 2.136650 34 H 4.112709 4.783494 5.739081 0.977009 3.225522 35 H 2.843150 2.290312 6.229222 3.356640 4.118173 36 H 2.449580 7.250170 10.609898 6.048346 6.842600 37 H 4.424842 8.740809 11.367623 6.583220 7.290732 38 H 6.772132 10.820229 12.685214 7.990765 8.800886 39 H 7.122528 9.759221 9.755855 5.806809 7.471043 40 H 4.925247 7.378635 7.967737 3.632128 5.621616 41 H 6.562392 4.514239 2.590502 2.247865 3.777800 42 H 8.873685 4.505366 2.595797 5.991067 6.133633 43 H 7.366595 2.555099 4.509434 5.767361 5.456936 44 H 4.157035 2.315196 6.148253 3.360971 2.073204 45 H 3.491408 3.841717 6.773306 2.726987 2.042216 46 H 4.211115 4.652773 5.474003 2.623823 5.181773 47 H 3.465809 4.391630 6.574591 3.942372 5.961595 48 H 4.611165 3.471374 4.882536 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434642 6.429265 0.000000 9 N 9.178086 11.261141 7.633483 0.000000 10 C 1.321678 1.358174 5.728684 9.946106 0.000000 11 C 2.204004 1.321411 5.667071 11.340664 2.086282 12 C 2.432036 3.602660 3.376798 10.053742 3.471245 13 C 3.301944 4.417499 2.973570 10.018740 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939645 3.172836 10.364790 6.787844 16 C 4.703132 6.428525 1.304543 8.894709 5.976546 17 C 6.014560 8.032188 2.306601 7.760989 7.330949 18 C 5.229313 7.360713 1.378566 6.863256 6.534588 19 C 8.242608 10.384617 6.487647 1.162970 9.095863 20 C 5.618633 7.859319 2.462813 5.393771 6.839183 21 C 6.527096 8.782862 3.732501 4.832395 7.702783 22 C 7.253992 9.505538 4.877742 3.510052 8.320503 23 C 7.185684 9.394209 5.090325 2.592351 8.158646 24 C 6.367271 8.532827 4.251915 3.511816 7.342861 25 C 5.532796 7.727649 2.870872 4.834555 6.643162 26 C 4.040242 4.387083 4.430797 11.355587 4.673340 27 C 4.418628 4.497355 5.187960 11.523992 4.802103 28 C 5.508350 5.082063 6.537527 12.838384 5.656947 29 C 6.200769 5.544869 7.212196 13.928795 6.332954 30 C 5.938016 5.451352 6.692969 13.799931 6.235339 31 C 4.926539 4.892802 5.367632 12.579618 5.455483 32 H 2.100653 2.150704 6.345819 9.643922 1.081798 33 H 3.232810 2.148435 6.164831 12.287099 3.146260 34 H 3.236932 5.018435 1.923267 8.170297 4.374814 35 H 5.085780 6.138606 3.322420 10.949546 6.146259 36 H 6.882986 8.920774 3.350368 7.716594 8.183092 37 H 6.890664 9.102481 4.073077 5.635881 8.091079 38 H 8.082399 10.314741 5.836246 3.491381 9.116723 39 H 6.632137 8.682450 4.892001 3.495051 7.487225 40 H 5.126896 7.214423 2.524153 5.648955 6.214559 41 H 4.205660 4.556725 4.930911 10.716227 4.600343 42 H 7.149802 6.273228 8.285406 14.930589 7.160769 43 H 6.734104 6.123905 7.453802 14.712532 7.004750 44 H 3.259345 3.960027 4.091327 10.986371 4.117527 45 H 2.515483 4.185657 2.765600 9.230721 3.745522 46 H 5.641790 6.968397 2.991342 9.638834 6.671275 47 H 6.638334 7.928665 3.469656 10.542116 7.746927 48 H 6.090859 6.953590 4.180226 11.327954 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919246 2.563506 1.534423 0.000000 16 C 5.451473 2.969473 2.523072 1.504214 2.481358 17 C 7.211719 4.789067 4.819099 3.915589 4.673557 18 C 6.672454 4.387708 4.272788 3.671321 4.347497 19 C 10.377971 8.975838 8.934458 8.921990 9.263415 20 C 7.387282 5.369419 5.286384 4.934339 5.478746 21 C 8.374876 6.411896 6.531468 6.147078 6.769748 22 C 9.255018 7.492895 7.598794 7.345469 7.885329 23 C 9.259104 7.685878 7.634349 7.544825 7.934184 24 C 8.374599 6.841823 6.603050 6.599905 6.872065 25 C 7.397450 5.642502 5.347182 5.237728 5.561887 26 C 3.316195 2.517891 1.524981 2.537840 2.998737 27 C 3.735552 3.585940 2.534092 3.623079 3.665549 28 C 4.403930 4.727779 3.809470 4.770806 4.657941 29 C 4.715030 5.087898 4.353907 5.125968 5.096590 30 C 4.383801 4.399079 3.851564 4.424416 4.637554 31 C 3.688599 3.113795 2.564736 3.127531 3.617181 32 H 3.130947 4.457737 5.221282 6.632454 7.638495 33 H 1.081084 2.861281 3.589942 4.875656 5.919120 34 H 4.381070 2.658091 1.923805 2.480358 3.077309 35 H 4.916038 2.739051 2.169165 1.093557 2.154789 36 H 8.130255 5.747208 5.878397 4.951789 5.672672 37 H 8.615753 6.563356 6.822464 6.313259 7.047947 38 H 10.091255 8.353768 8.560450 8.276653 8.864350 39 H 8.625390 7.299660 6.944826 7.075910 7.213834 40 H 6.849642 5.155490 4.630784 4.613399 4.789697 41 H 4.018551 3.824977 2.724825 3.863039 3.818562 42 H 5.548001 6.136042 5.437769 6.176808 6.060448 43 H 5.032437 5.080065 4.700883 5.099363 5.350143 44 H 2.725449 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177688 2.730012 4.176171 46 H 6.076294 4.224452 2.785718 2.169521 1.092366 47 H 6.848960 4.712428 3.515193 2.172166 1.093082 48 H 5.880666 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299710 6.767792 27 C 4.873461 7.239191 6.556104 10.533280 7.373755 28 C 6.128308 8.532099 7.909044 11.868542 8.753722 29 C 6.579227 8.992130 8.556428 12.919287 9.552185 30 C 5.874458 8.221715 7.968679 12.739383 9.100330 31 C 4.532891 6.859822 6.616176 11.498363 7.771877 32 H 6.759453 7.926009 7.041809 8.887149 7.135260 33 H 5.733877 7.630304 7.224156 11.294903 8.086358 34 H 2.436317 4.187173 3.172120 7.107403 3.783531 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675819 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768501 6.907815 42 H 7.643533 10.058871 9.632879 13.936944 10.622502 43 H 6.519898 8.782620 8.670867 13.633834 9.877281 44 H 3.386230 5.145637 5.014337 9.892386 6.135880 45 H 2.552523 3.923282 3.538367 8.138951 4.486240 46 H 2.767248 4.799250 4.189986 8.574622 5.085811 47 H 2.690992 4.482876 4.394823 9.432144 5.580341 48 H 3.436270 5.707383 5.404078 10.242594 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038867 7.930660 6.719317 27 C 8.705467 9.614344 9.370982 8.149454 7.063855 28 C 10.088787 10.997927 10.730240 9.486771 8.425430 29 C 10.851019 11.859844 11.718469 10.529490 9.386772 30 C 10.333760 11.442485 11.463918 10.369444 9.137863 31 C 8.979627 10.112093 10.194820 9.152684 7.889555 32 H 7.905779 8.355894 8.091649 7.332410 6.823934 33 H 9.102250 10.066484 10.126398 9.223666 8.166967 34 H 5.112887 6.007114 5.854243 4.737408 3.545490 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275410 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676761 7.403527 6.419220 42 H 11.928308 12.926134 12.755882 11.546297 10.425417 43 H 11.064422 12.225353 12.329759 11.281036 10.016775 44 H 7.100249 8.259309 8.573414 7.796366 6.559630 45 H 5.426214 6.528718 6.830088 6.111440 4.920059 46 H 6.442874 7.429718 7.308378 6.150466 4.920315 47 H 6.778483 7.934059 8.088421 7.122524 5.810868 48 H 7.832885 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645150 5.637848 6.466883 7.232487 7.238946 33 H 3.156602 3.668814 4.082583 4.086011 3.621151 34 H 3.196447 3.611177 4.996444 5.879392 5.636559 35 H 2.764374 4.042398 5.000501 5.057349 4.104267 36 H 7.302353 8.315329 9.603055 10.032397 9.217265 37 H 8.342475 9.148847 10.519217 11.167779 10.526095 38 H 10.060717 10.637999 12.023837 12.856386 12.392937 39 H 8.154362 8.188489 9.471601 10.606726 10.588466 40 H 5.900469 6.128604 7.467398 8.477624 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988558 4.927992 4.985112 4.051183 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324001 3.654300 4.734720 5.439765 5.222875 47 H 4.008385 4.727611 5.639640 5.960340 5.406266 48 H 2.666758 3.192204 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495189 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005955 4.958714 0.000000 35 H 2.832795 7.123843 4.789525 3.483054 0.000000 36 H 7.857474 8.727958 8.554360 5.229401 5.206397 37 H 9.148615 8.359620 9.279020 5.640851 6.817416 38 H 11.046502 9.108785 10.906908 7.030396 8.943288 39 H 9.448902 7.389560 9.498253 5.025226 8.085040 40 H 7.131759 6.464406 7.579274 2.761446 5.629922 41 H 3.369445 5.293523 4.221830 3.170555 4.522596 42 H 3.390731 8.017114 4.853210 6.933338 6.064452 43 H 2.136240 8.028755 4.131004 6.557885 4.576308 44 H 2.806412 5.154478 2.687446 3.641702 2.564517 45 H 4.106429 4.594263 3.791866 2.555337 3.019855 46 H 4.248283 7.414989 6.252107 2.655729 3.062789 47 H 4.428772 8.594208 6.840470 3.887191 2.514400 48 H 3.065552 7.890632 5.742567 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811202 10.096623 7.340884 5.439276 42 H 11.095205 12.250926 13.927997 11.582124 9.496003 43 H 9.728918 11.173582 13.144600 11.552266 9.241164 44 H 6.036966 7.111130 9.066922 8.311510 6.116882 45 H 4.828997 5.526258 7.347023 6.683762 4.608267 46 H 5.810309 6.879188 8.455282 6.376658 4.040552 47 H 5.373039 6.965498 8.863761 7.540642 5.153426 48 H 6.703480 8.112981 9.925164 8.087675 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473490 5.985211 4.530345 0.000000 45 H 4.567442 7.199672 6.085386 1.772528 0.000000 46 H 3.495126 6.394539 6.057684 4.767563 4.406541 47 H 4.897051 6.874098 5.985665 4.912792 4.822182 48 H 3.556630 5.132390 4.544114 4.416968 4.736577 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586838462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000013 0.000007 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2818 2697. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000082 -0.000000187 -0.000000103 2 9 0.000000005 0.000000691 0.000000180 3 9 0.000000173 0.000000914 0.000000282 4 8 -0.000000178 0.000000266 -0.000000082 5 7 0.000000220 0.000000236 0.000000546 6 7 0.000000143 -0.000000589 0.000000552 7 7 -0.000000121 0.000000066 0.000000531 8 7 0.000000016 -0.000000264 -0.000000272 9 7 -0.000000335 -0.000001329 -0.000000567 10 6 -0.000000115 -0.000000107 0.000000722 11 6 0.000000289 0.000000287 0.000000641 12 6 0.000000272 0.000000226 0.000000414 13 6 0.000000184 0.000000170 0.000000230 14 6 -0.000000013 0.000000120 -0.000000033 15 6 -0.000000072 0.000000485 -0.000000309 16 6 -0.000000139 0.000000157 -0.000000255 17 6 -0.000000132 -0.000000302 -0.000000423 18 6 -0.000000197 -0.000000367 -0.000000086 19 6 -0.000000550 -0.000001034 -0.000000773 20 6 -0.000000251 -0.000000513 -0.000000430 21 6 -0.000000251 -0.000000794 -0.000000425 22 6 -0.000000265 -0.000001021 -0.000000461 23 6 -0.000000248 -0.000000980 -0.000000407 24 6 -0.000000261 -0.000000706 -0.000000447 25 6 -0.000000201 -0.000000534 -0.000000440 26 6 0.000000412 0.000000417 0.000000196 27 6 0.000000135 0.000000535 0.000000205 28 6 0.000000235 0.000000839 0.000000096 29 6 0.000000288 0.000000927 0.000000426 30 6 0.000000222 0.000000881 0.000000432 31 6 0.000000271 0.000000700 0.000000026 32 1 0.000000163 -0.000000300 0.000000750 33 1 0.000000316 0.000000290 0.000000866 34 1 0.000000007 0.000000004 -0.000000208 35 1 0.000000158 0.000000281 0.000000053 36 1 -0.000000189 -0.000000490 -0.000000365 37 1 -0.000000251 -0.000000831 -0.000000360 38 1 -0.000000365 -0.000001154 -0.000000495 39 1 -0.000000263 -0.000000665 -0.000000527 40 1 -0.000000153 -0.000000330 -0.000000407 41 1 0.000000117 0.000000454 0.000000149 42 1 0.000000335 0.000001136 0.000000424 43 1 0.000000316 0.000000986 0.000000440 44 1 0.000000225 0.000000086 0.000000521 45 1 0.000000032 0.000000021 0.000000315 46 1 0.000000030 0.000000349 -0.000000372 47 1 0.000000010 0.000000402 -0.000000479 48 1 0.000000057 0.000000571 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001329 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000666 RMS 0.000000101 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= 0.00D+00 DEPred=-2.19D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.12050418D-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= 2.33368368D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 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0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.477922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964433 7.977242 6.694370 2 9 0 -2.005369 10.811614 2.790469 3 9 0 2.380434 9.362864 -0.051215 4 8 0 1.084752 8.431519 4.468645 5 7 0 1.112912 11.206997 5.095348 6 7 0 2.111553 10.935086 5.962612 7 7 0 2.702774 12.624648 4.577901 8 7 0 -0.487059 7.380674 6.491408 9 7 0 3.763373 4.203132 11.978403 10 6 0 3.037993 11.809903 5.611562 11 6 0 1.483536 12.211773 4.279371 12 6 0 -0.111168 10.438704 5.109432 13 6 0 -0.054417 9.196615 4.176827 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363113 7.114366 3.453559 16 6 0 -1.472202 7.893351 5.806945 17 6 0 -2.182729 7.278559 8.051755 18 6 0 -0.862550 7.032620 7.771373 19 6 0 2.980396 4.686044 11.266895 20 6 0 0.125099 6.437943 8.682747 21 6 0 -0.109194 6.369109 10.064295 22 6 0 0.820803 5.793645 10.914439 23 6 0 2.016783 5.278598 10.393134 24 6 0 2.266421 5.349696 9.015740 25 6 0 1.326844 5.924535 8.174061 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293443 1.967009 28 6 0 1.293248 9.720937 0.652491 29 6 0 0.324978 10.502244 0.040656 30 6 0 -0.793876 10.863904 0.784495 31 6 0 -0.902673 10.436148 2.097907 32 1 0 3.987996 11.865129 6.126082 33 1 0 0.841834 12.607257 3.504417 34 1 0 0.914042 7.995891 5.326335 35 1 0 -2.211645 8.972416 4.139679 36 1 0 -2.732905 7.070625 8.958189 37 1 0 -1.018920 6.784543 10.485367 38 1 0 0.632217 5.747669 11.981607 39 1 0 3.191818 4.952213 8.612756 40 1 0 1.515713 5.973335 7.107562 41 1 0 1.958474 8.684671 2.413072 42 1 0 0.446214 10.817721 -0.989481 43 1 0 -1.583696 11.472982 0.358739 44 1 0 -0.939512 11.090513 4.826738 45 1 0 -0.259649 10.114520 6.140920 46 1 0 -0.479556 6.497708 3.633351 47 1 0 -2.255042 6.509369 3.635957 48 1 0 -1.366253 7.421434 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918731 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793258 0.000000 5 N 5.441776 3.897752 5.612000 2.845493 0.000000 6 N 5.920299 5.198729 6.221760 3.090972 1.350321 7 N 7.628568 5.352440 5.672024 4.495805 2.192064 8 N 2.556261 5.270063 7.413333 2.768833 4.376030 9 N 9.350309 12.703092 13.162335 9.025006 10.171308 10 C 7.203532 5.864354 6.203824 4.066312 2.082284 11 C 6.599083 4.043480 5.260674 3.805940 1.346386 12 C 4.088024 3.017391 5.830762 2.422731 1.445284 13 C 4.036470 2.887286 4.881852 1.402939 2.499595 14 C 2.847954 3.007963 5.879388 2.439124 3.847642 15 C 3.716401 3.810751 5.599404 2.959279 5.057252 16 C 1.738193 4.230799 7.163819 2.935760 4.262562 17 C 1.715142 6.339958 9.530211 4.984419 5.918971 18 C 2.543650 6.355803 8.782930 4.081288 5.337507 19 C 8.190297 11.585779 12.261004 7.989885 9.170513 20 C 3.983503 7.641128 9.482815 4.759615 6.048891 21 C 4.700518 8.731545 10.839020 6.081968 7.041955 22 C 6.074956 9.958220 11.636895 6.969671 7.953083 23 C 6.765799 10.227046 11.220423 6.775630 8.001839 24 C 6.297189 9.318516 9.916057 5.618723 7.141991 25 C 4.981782 7.998140 8.977044 4.480367 6.117896 26 C 5.265524 2.375786 3.626384 2.357950 3.023881 27 C 6.424483 3.625303 2.348207 2.647748 3.667830 28 C 7.594250 4.079387 1.343648 4.033498 4.688270 29 C 7.840139 3.617692 2.351920 4.946943 5.164052 30 C 6.926092 2.344009 3.609401 4.797781 4.726204 31 C 5.605760 1.355196 4.068102 3.686298 3.693433 32 H 7.985917 6.939498 6.855989 4.792244 3.124365 33 H 6.789735 3.441020 5.053306 4.292498 2.136650 34 H 4.112716 4.783500 5.739074 0.977009 3.225539 35 H 2.843151 2.290321 6.229224 3.356638 4.118171 36 H 2.449579 7.250179 10.609899 6.048351 6.842619 37 H 4.424840 8.740815 11.367626 6.583230 7.290756 38 H 6.772131 10.820232 12.685216 7.990772 8.800903 39 H 7.122529 9.759219 9.755848 5.806802 7.471032 40 H 4.925249 7.378635 7.967731 3.632118 5.621608 41 H 6.562392 4.514240 2.590502 2.247856 3.777792 42 H 8.873691 4.505365 2.595797 5.991062 6.133609 43 H 7.366604 2.555098 4.509434 5.767360 5.456914 44 H 4.157019 2.315216 6.148271 3.360971 2.073202 45 H 3.491435 3.841745 6.773298 2.726979 2.042217 46 H 4.211113 4.652777 5.474001 2.623814 5.181775 47 H 3.465802 4.391640 6.574596 3.942367 5.961598 48 H 4.611161 3.471378 4.882544 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434665 6.429292 0.000000 9 N 9.178097 11.261183 7.633483 0.000000 10 C 1.321678 1.358174 5.728716 9.946146 0.000000 11 C 2.204004 1.321411 5.667086 11.340683 2.086281 12 C 2.432036 3.602658 3.376788 10.053715 3.471244 13 C 3.301929 4.417507 2.973568 10.018732 4.295432 14 C 4.608446 5.901385 2.478528 10.053491 5.729356 15 C 5.741651 6.939653 3.172840 10.364802 6.787841 16 C 4.703157 6.428541 1.304543 8.894709 5.976572 17 C 6.014613 8.032214 2.306601 7.760989 7.331000 18 C 5.229354 7.360745 1.378566 6.863255 6.534634 19 C 8.242623 10.384659 6.487646 1.162970 9.095904 20 C 5.618668 7.859357 2.462813 5.393771 6.839231 21 C 6.527148 8.782906 3.732501 4.832395 7.702847 22 C 7.254036 9.505584 4.877742 3.510052 8.320564 23 C 7.185705 9.394251 5.090325 2.592351 8.158691 24 C 6.367273 8.532863 4.251915 3.511815 7.342890 25 C 5.532802 7.727682 2.870872 4.834555 6.643191 26 C 4.040201 4.387069 4.430798 11.355582 4.673303 27 C 4.418567 4.497350 5.187960 11.523988 4.802053 28 C 5.508282 5.082042 6.537529 12.838380 5.656881 29 C 6.200707 5.544827 7.212199 13.928790 6.332884 30 C 5.937969 5.451303 6.692972 13.799927 6.235279 31 C 4.926504 4.892765 5.367635 12.579614 5.455440 32 H 2.100652 2.150704 6.345858 9.643978 1.081798 33 H 3.232811 2.148434 6.164839 12.287113 3.146260 34 H 3.236935 5.018476 1.923271 8.170295 4.374838 35 H 5.085784 6.138595 3.322419 10.949543 6.146256 36 H 6.883046 8.920802 3.350368 7.716595 8.183150 37 H 6.890732 9.102526 4.073078 5.635881 8.091153 38 H 8.082452 10.314790 5.836246 3.491381 9.116793 39 H 6.632119 8.682481 4.892001 3.495051 7.487238 40 H 5.126881 7.214448 2.524152 5.648954 6.214570 41 H 4.205596 4.556741 4.930910 10.716223 4.600302 42 H 7.149736 6.273180 8.285408 14.930584 7.160692 43 H 6.734062 6.123846 7.453806 14.712528 7.004690 44 H 3.259350 3.960017 4.091301 10.986331 4.117526 45 H 2.515496 4.185656 2.765587 9.230678 3.745529 46 H 5.641775 6.968414 2.991350 9.638850 6.671273 47 H 6.638332 7.928672 3.469660 10.542128 7.746928 48 H 6.090840 6.953591 4.180231 11.327966 6.995630 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545023 1.566303 0.000000 15 C 5.896519 3.919248 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673557 18 C 6.672467 4.387699 4.272788 3.671321 4.347501 19 C 10.377990 8.975813 8.934451 8.921990 9.263425 20 C 7.387299 5.369403 5.286381 4.934339 5.478753 21 C 8.374894 6.411885 6.531468 6.147078 6.769752 22 C 9.255037 7.492880 7.598792 7.345469 7.885336 23 C 9.259123 7.685855 7.634344 7.544826 7.934194 24 C 8.374617 6.841796 6.603042 6.599906 6.872077 25 C 7.397468 5.642477 5.347175 5.237729 5.561898 26 C 3.316202 2.517893 1.524982 2.537843 2.998740 27 C 3.735577 3.585939 2.534091 3.623081 3.665551 28 C 4.403946 4.727780 3.809470 4.770809 4.657945 29 C 4.715024 5.087903 4.353908 5.125972 5.096595 30 C 4.383779 4.399087 3.851566 4.424422 4.637560 31 C 3.688580 3.113803 2.564739 3.127536 3.617186 32 H 3.130946 4.457736 5.221270 6.632458 7.638488 33 H 1.081084 2.861277 3.589969 4.875660 5.919141 34 H 4.381109 2.658088 1.923804 2.480358 3.077306 35 H 4.916025 2.739055 2.169165 1.093557 2.154789 36 H 8.130260 5.747208 5.878398 4.951789 5.672671 37 H 8.615771 6.563352 6.822466 6.313260 7.047949 38 H 10.091274 8.353754 8.560449 8.276654 8.864356 39 H 8.625408 7.299628 6.944815 7.075911 7.213849 40 H 6.849658 5.155462 4.630773 4.613400 4.789711 41 H 4.018593 3.824972 2.724821 3.863038 3.818562 42 H 5.547992 6.136047 5.437770 6.176813 6.060454 43 H 5.032403 5.080074 4.700886 5.099369 5.350150 44 H 2.725435 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730024 4.176178 46 H 6.076316 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248319 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909045 11.868539 8.753722 29 C 6.579231 8.992133 8.556430 12.919284 9.552185 30 C 5.874463 8.221720 7.968683 12.739380 9.100331 31 C 4.532896 6.859827 6.616179 11.498359 7.771877 32 H 6.759484 7.926077 7.041869 8.887208 7.135324 33 H 5.733874 7.630288 7.224155 11.294916 8.086362 34 H 2.436321 4.187180 3.172125 7.107402 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768497 6.907813 42 H 7.643537 10.058875 9.632882 13.936940 10.622503 43 H 6.519904 8.782626 8.670871 13.633831 9.877283 44 H 3.386209 5.145612 5.014308 9.892347 6.135847 45 H 2.552531 3.923290 3.538357 8.138910 4.486216 46 H 2.767250 4.799252 4.189993 8.574637 5.085821 47 H 2.690992 4.482874 4.394826 9.432155 5.580347 48 H 3.436271 5.707382 5.404082 10.242606 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930656 6.719313 27 C 8.705468 9.614344 9.370980 8.149449 7.063851 28 C 10.088788 10.997928 10.730238 9.486768 8.425427 29 C 10.851021 11.859844 11.718468 10.529487 9.386770 30 C 10.333762 11.442485 11.463916 10.369441 9.137861 31 C 8.979630 10.112094 10.194819 9.152681 7.889553 32 H 7.905866 8.355979 8.091711 7.332449 6.823973 33 H 9.102249 10.066488 10.126409 9.223683 8.166981 34 H 5.112895 6.007119 5.854243 4.737403 3.545485 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676758 7.403521 6.419214 42 H 11.928310 12.926135 12.755880 11.546294 10.425415 43 H 11.064424 12.225354 12.329757 11.281033 10.016774 44 H 7.100217 8.259275 8.573377 7.796328 6.559594 45 H 5.426196 6.528692 6.830051 6.111397 4.920020 46 H 6.442883 7.429729 7.308392 6.150483 4.920331 47 H 6.778486 7.934065 8.088432 7.122538 5.810880 48 H 7.832890 8.935628 8.935817 7.822522 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645104 5.637780 6.466794 7.232397 7.238874 33 H 3.156641 3.668891 4.082659 4.086057 3.621160 34 H 3.196446 3.611172 4.996439 5.879389 5.636558 35 H 2.764375 4.042399 5.000505 5.057354 4.104273 36 H 7.302355 8.315330 9.603057 10.032401 9.217271 37 H 8.342478 9.148850 10.519221 11.167783 10.526099 38 H 10.060718 10.638000 12.023839 12.856387 12.392938 39 H 8.154355 8.188482 9.471595 10.606720 10.588461 40 H 5.900463 6.128598 7.467393 8.477620 8.320639 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739533 3.988571 4.928011 4.985135 4.051208 45 H 3.462576 4.491582 5.717452 6.140468 5.434912 46 H 3.324001 3.654299 4.734720 5.439765 5.222877 47 H 4.008389 4.727614 5.639646 5.960348 5.406275 48 H 2.666763 3.192210 3.928300 4.235709 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495138 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435995 5.005975 4.958759 0.000000 35 H 2.832800 7.123842 4.789505 3.483055 0.000000 36 H 7.857479 8.728036 8.554337 5.229408 5.206396 37 H 9.148619 8.359721 9.279013 5.640862 6.817414 38 H 11.046504 9.108882 10.906908 7.030403 8.943286 39 H 9.448897 7.389577 9.498276 5.025216 8.085039 40 H 7.131755 6.464420 7.579294 2.761433 5.629921 41 H 3.369445 5.293460 4.221919 3.170546 4.522595 42 H 3.390731 8.017014 4.853254 6.933334 6.064458 43 H 2.136240 8.028685 4.130988 6.557886 4.576315 44 H 2.806433 5.154480 2.687422 3.641695 2.564509 45 H 4.106444 4.594273 3.791853 2.555325 3.019876 46 H 4.248285 7.414980 6.252142 2.655723 3.062789 47 H 4.428780 8.594208 6.840481 3.887187 2.514403 48 H 3.065557 7.890610 5.742594 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811204 10.096624 7.340876 5.439267 42 H 11.095210 12.250930 13.927998 11.582119 9.496000 43 H 9.728925 11.173587 13.144601 11.552262 9.241162 44 H 6.036941 7.111102 9.066888 8.311470 6.116846 45 H 4.829006 5.526252 7.347001 6.683712 4.608223 46 H 5.810311 6.879194 8.455292 6.376677 4.040571 47 H 5.373037 6.965497 8.863765 7.540660 5.153443 48 H 6.703479 8.112983 9.925170 8.087691 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473498 5.985236 4.530372 0.000000 45 H 4.567427 7.199677 6.085404 1.772527 0.000000 46 H 3.495123 6.394540 6.057686 4.767555 4.406539 47 H 4.897051 6.874107 5.985676 4.912785 4.822193 48 H 3.556635 5.132398 4.544121 4.416971 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583520043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000014 -0.000007 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1103 309. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000051 0.000000032 -0.000000334 2 9 0.000000391 0.000000437 0.000000470 3 9 0.000000298 0.000000861 0.000000159 4 8 0.000000258 0.000000013 0.000000111 5 7 0.000000021 -0.000000177 0.000000447 6 7 0.000000021 0.000000286 0.000000433 7 7 0.000000533 0.000000047 0.000001103 8 7 -0.000000189 -0.000000028 -0.000000185 9 7 -0.000000501 -0.000001254 -0.000000717 10 6 0.000000395 -0.000000173 0.000000631 11 6 0.000000102 0.000000031 0.000000747 12 6 -0.000000101 -0.000000078 0.000000221 13 6 -0.000000040 0.000000317 -0.000000026 14 6 0.000000081 0.000000412 -0.000000158 15 6 0.000000106 0.000000361 -0.000000312 16 6 0.000000064 -0.000000136 -0.000000095 17 6 -0.000000157 -0.000000409 -0.000000194 18 6 -0.000000091 -0.000000349 -0.000000537 19 6 -0.000000166 -0.000001248 -0.000000369 20 6 -0.000000152 -0.000000610 -0.000000318 21 6 -0.000000261 -0.000000795 -0.000000372 22 6 -0.000000366 -0.000000939 -0.000000466 23 6 -0.000000386 -0.000000897 -0.000000628 24 6 -0.000000258 -0.000000709 -0.000000545 25 6 -0.000000216 -0.000000504 -0.000000404 26 6 -0.000000143 0.000000579 0.000000182 27 6 0.000000188 0.000000630 0.000000122 28 6 0.000000212 0.000000778 0.000000403 29 6 0.000000267 0.000000990 0.000000268 30 6 0.000000315 0.000000863 0.000000308 31 6 0.000000123 0.000000588 0.000000574 32 1 0.000000064 -0.000000237 0.000000693 33 1 0.000000161 0.000000360 0.000000609 34 1 -0.000000045 -0.000000004 0.000000073 35 1 -0.000000032 0.000000402 -0.000000084 36 1 -0.000000184 -0.000000491 -0.000000372 37 1 -0.000000256 -0.000000832 -0.000000352 38 1 -0.000000335 -0.000001175 -0.000000461 39 1 -0.000000259 -0.000000687 -0.000000527 40 1 -0.000000177 -0.000000351 -0.000000408 41 1 0.000000116 0.000000489 0.000000022 42 1 0.000000321 0.000001133 0.000000394 43 1 0.000000297 0.000000974 0.000000464 44 1 0.000000025 0.000000249 0.000000285 45 1 0.000000051 -0.000000220 0.000000202 46 1 -0.000000068 0.000000364 -0.000000404 47 1 -0.000000047 0.000000459 -0.000000418 48 1 0.000000073 0.000000651 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000715 RMS 0.000000108 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= -2.14D-11 DEPred=-2.48D-11 R= 8.63D-01 Trust test= 8.63D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.27903440D-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= 2.33368443D-03 Quartic linear search produced a step of -0.25752. Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 -0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 -0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 0.00000 2.55174 R8 2.54430 0.00000 -0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 -0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 -0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 -0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 -0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 -0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 -0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 -0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 -0.00000 0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 -0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 -0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 -0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 -0.00000 0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 -0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 0.00000 2.63780 R44 2.63936 -0.00000 -0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 -0.00000 0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 -0.00000 0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 -0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 -0.00000 0.00000 0.00000 2.10955 A5 2.25979 0.00000 0.00000 -0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 -0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 -0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 -0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 -0.00000 0.00000 0.00000 1.96930 A16 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A17 1.85703 -0.00000 -0.00000 0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 -0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 -0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 -0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 -0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 -0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 -0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 -0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 -0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 -0.00000 0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 -0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 -0.00000 0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 -0.00000 0.00000 2.07414 A51 2.10904 -0.00000 -0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 -0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 -0.00000 0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 -0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 0.00000 2.09263 A60 2.09091 -0.00000 -0.00000 0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 -0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 -0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 -0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 -0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 0.00000 2.07049 A73 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 -0.00000 0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 -0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 0.00000 -0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 -0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 -0.00000 0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 -0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 -0.00000 0.00000 1.26254 D6 -0.84226 -0.00000 0.00000 -0.00000 0.00000 -0.84226 D7 -2.94040 -0.00000 0.00000 -0.00000 0.00000 -2.94040 D8 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 -0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 -0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 -0.00000 -0.00000 -0.00000 -0.00000 0.03942 D14 -1.56872 -0.00000 -0.00001 0.00001 -0.00000 -1.56873 D15 2.56799 -0.00000 -0.00001 0.00001 -0.00000 2.56799 D16 0.52852 -0.00000 -0.00001 0.00001 -0.00000 0.52851 D17 1.53703 -0.00000 -0.00001 0.00001 0.00000 1.53703 D18 -0.60943 -0.00000 -0.00001 0.00001 0.00000 -0.60943 D19 -2.64891 -0.00000 -0.00001 0.00001 0.00000 -2.64891 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 -0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 -0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D30 0.91561 0.00000 -0.00001 0.00001 -0.00000 0.91561 D31 3.03152 0.00000 -0.00001 0.00001 -0.00000 3.03152 D32 -1.13777 -0.00000 -0.00001 0.00000 -0.00000 -1.13778 D33 3.04618 0.00000 -0.00001 0.00001 -0.00000 3.04618 D34 -1.12111 0.00000 -0.00001 0.00001 0.00000 -1.12111 D35 0.99279 -0.00000 -0.00001 0.00000 -0.00000 0.99279 D36 -1.14973 -0.00000 -0.00001 0.00000 -0.00000 -1.14973 D37 0.96617 0.00000 -0.00001 0.00001 0.00000 0.96617 D38 3.08007 -0.00000 -0.00001 0.00000 -0.00000 3.08007 D39 -1.05278 -0.00000 -0.00000 -0.00000 -0.00000 -1.05278 D40 1.07699 -0.00000 -0.00000 -0.00000 -0.00000 1.07699 D41 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D42 3.11901 -0.00000 -0.00000 -0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 -0.00000 -0.00000 -0.00000 -1.03440 D44 1.02945 -0.00000 -0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 0.00000 -0.00000 0.00000 0.00000 1.01203 D46 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D47 -1.07753 0.00000 -0.00000 0.00000 0.00000 -1.07753 D48 -0.01374 0.00000 0.00000 -0.00000 0.00000 -0.01374 D49 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D50 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 D51 -1.05804 0.00000 0.00000 0.00000 0.00000 -1.05804 D52 -2.11172 -0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 -0.00000 0.00000 -0.00000 -0.00000 1.00633 D55 3.10183 0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 -0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96193 0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 -0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10264 -0.00000 0.00000 -0.00000 -0.00000 -1.10264 D62 0.98848 -0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 -0.00000 -0.00000 -0.00000 -0.00000 2.36089 D64 -0.80860 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00123 D83 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D84 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 -0.00000 -0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11620 -0.00000 -0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 -0.00000 -0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 0.00000 -0.00000 0.00000 0.00000 -0.00440 D96 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 -0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 -0.00000 0.00000 0.00000 -0.01145 D106 3.12795 0.00000 -0.00000 0.00000 0.00000 3.12795 D107 -3.13883 0.00000 -0.00000 0.00000 0.00000 -3.13882 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 -0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.180039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694373 2 9 0 -2.005367 10.811608 2.790471 3 9 0 2.380433 9.362862 -0.051218 4 8 0 1.084757 8.431523 4.468650 5 7 0 1.112910 11.207004 5.095345 6 7 0 2.111548 10.935100 5.962615 7 7 0 2.702770 12.624658 4.577901 8 7 0 -0.487056 7.380676 6.491410 9 7 0 3.763366 4.203113 11.978400 10 6 0 3.037987 11.809917 5.611566 11 6 0 1.483534 12.211779 4.279367 12 6 0 -0.111169 10.438708 5.109428 13 6 0 -0.054413 9.196617 4.176827 14 6 0 -1.350906 8.340588 4.375887 15 6 0 -1.363109 7.114366 3.453562 16 6 0 -1.472198 7.893354 5.806947 17 6 0 -2.182726 7.278566 8.051758 18 6 0 -0.862548 7.032624 7.771374 19 6 0 2.980392 4.686030 11.266894 20 6 0 0.125100 6.437942 8.682748 21 6 0 -0.109191 6.369110 10.064296 22 6 0 0.820804 5.793642 10.914439 23 6 0 2.016780 5.278589 10.393133 24 6 0 2.266417 5.349685 9.015739 25 6 0 1.326842 5.924528 8.174061 26 6 0 0.065216 9.648513 2.725260 27 6 0 1.182093 9.293443 1.967008 28 6 0 1.293248 9.720935 0.652488 29 6 0 0.324975 10.502238 0.040654 30 6 0 -0.793879 10.863897 0.784494 31 6 0 -0.902672 10.436143 2.097907 32 1 0 3.987988 11.865147 6.126090 33 1 0 0.841835 12.607259 3.504409 34 1 0 0.914045 7.995898 5.326341 35 1 0 -2.211641 8.972417 4.139678 36 1 0 -2.732902 7.070632 8.958192 37 1 0 -1.018915 6.784548 10.485370 38 1 0 0.632218 5.747667 11.981607 39 1 0 3.191811 4.952198 8.612754 40 1 0 1.515710 5.973327 7.107562 41 1 0 1.958479 8.684673 2.413070 42 1 0 0.446208 10.817713 -0.989484 43 1 0 -1.583701 11.472973 0.358739 44 1 0 -0.939514 11.090514 4.826728 45 1 0 -0.259652 10.114527 6.140916 46 1 0 -0.479551 6.497709 3.633355 47 1 0 -2.255037 6.509369 3.635961 48 1 0 -1.366249 7.421432 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642855 4.246169 4.793264 0.000000 5 N 5.441772 3.897747 5.612004 2.845494 0.000000 6 N 5.920293 5.198724 6.221770 3.090976 1.350321 7 N 7.628563 5.352440 5.672033 4.495808 2.192064 8 N 2.556261 5.270057 7.413335 2.768832 4.376034 9 N 9.350309 12.703091 13.162342 9.025007 10.171325 10 C 7.203527 5.864352 6.203836 4.066315 2.082285 11 C 6.599079 4.043479 5.260677 3.805942 1.346386 12 C 4.088020 3.017383 5.830763 2.422732 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499595 14 C 2.847954 3.007956 5.879388 2.439124 3.847642 15 C 3.716402 3.810746 5.599404 2.959282 5.057253 16 C 1.738193 4.230791 7.163820 2.935759 4.262562 17 C 1.715142 6.339951 9.530212 4.984417 5.918971 18 C 2.543650 6.355797 8.782932 4.081287 5.337510 19 C 8.190297 11.585777 12.261010 7.989885 9.170529 20 C 3.983503 7.641123 9.482819 4.759614 6.048899 21 C 4.700519 8.731540 10.839023 6.081966 7.041961 22 C 6.074956 9.958216 11.636899 6.969669 7.953092 23 C 6.765799 10.227044 11.220428 6.775630 8.001852 24 C 6.297189 9.318514 9.916063 5.618724 7.142006 25 C 4.981781 7.998137 8.977049 4.480368 6.117908 26 C 5.265521 2.375785 3.626384 2.357952 3.023882 27 C 6.424482 3.625302 2.348207 2.647752 3.667833 28 C 7.594248 4.079387 1.343648 4.033502 4.688273 29 C 7.840134 3.617693 2.351920 4.946947 5.164053 30 C 6.926086 2.344010 3.609401 4.797782 4.726204 31 C 5.605754 1.355196 4.068102 3.686298 3.693431 32 H 7.985911 6.939496 6.856004 4.792248 3.124365 33 H 6.789733 3.441021 5.053304 4.292499 2.136650 34 H 4.112713 4.783495 5.739079 0.977009 3.225540 35 H 2.843151 2.290312 6.229222 3.356639 4.118169 36 H 2.449579 7.250171 10.609901 6.048349 6.842618 37 H 4.424841 8.740810 11.367628 6.583227 7.290758 38 H 6.772131 10.820228 12.685219 7.990770 8.800911 39 H 7.122529 9.759217 9.755855 5.806804 7.471050 40 H 4.925248 7.378632 7.967737 3.632121 5.621622 41 H 6.562394 4.514240 2.590502 2.247862 3.777796 42 H 8.873687 4.505366 2.595797 5.991066 6.133611 43 H 7.366596 2.555099 4.509434 5.767361 5.456912 44 H 4.157016 2.315205 6.148267 3.360971 2.073202 45 H 3.491429 3.841734 6.773299 2.726979 2.042218 46 H 4.211115 4.652772 5.474002 2.623816 5.181777 47 H 3.465803 4.391634 6.574595 3.942368 5.961598 48 H 4.611161 3.471375 4.882543 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434669 6.429296 0.000000 9 N 9.178116 11.261202 7.633483 0.000000 10 C 1.321678 1.358174 5.728720 9.946166 0.000000 11 C 2.204004 1.321411 5.667090 11.340700 2.086281 12 C 2.432037 3.602659 3.376792 10.053728 3.471245 13 C 3.301931 4.417509 2.973569 10.018736 4.295434 14 C 4.608446 5.901386 2.478528 10.053491 5.729357 15 C 5.741654 6.939656 3.172839 10.364796 6.787844 16 C 4.703156 6.428541 1.304543 8.894709 5.976572 17 C 6.014611 8.032214 2.306601 7.760989 7.330998 18 C 5.229357 7.360748 1.378566 6.863256 6.534637 19 C 8.242641 10.384676 6.487647 1.162970 9.095923 20 C 5.618676 7.859364 2.462813 5.393771 6.839239 21 C 6.527153 8.782911 3.732501 4.832395 7.702852 22 C 7.254045 9.505593 4.877742 3.510052 8.320573 23 C 7.185721 9.394266 5.090325 2.592351 8.158707 24 C 6.367292 8.532880 4.251915 3.511815 7.342909 25 C 5.532818 7.727695 2.870872 4.834555 6.643207 26 C 4.040204 4.387074 4.430798 11.355585 4.673308 27 C 4.418574 4.497357 5.187961 11.523993 4.802061 28 C 5.508290 5.082050 6.537529 12.838385 5.656891 29 C 6.200713 5.544835 7.212198 13.928794 6.332892 30 C 5.937971 5.451309 6.692970 13.799929 6.235284 31 C 4.926505 4.892769 5.367632 12.579615 5.455442 32 H 2.100652 2.150704 6.345861 9.644001 1.081798 33 H 3.232811 2.148434 6.164843 12.287129 3.146260 34 H 3.236938 5.018478 1.923269 8.170296 4.374840 35 H 5.085782 6.138594 3.322419 10.949545 6.146255 36 H 6.883043 8.920801 3.350368 7.716595 8.183147 37 H 6.890732 9.102528 4.073078 5.635882 8.091153 38 H 8.082459 10.314798 5.836246 3.491381 9.116799 39 H 6.632143 8.682502 4.892001 3.495051 7.487263 40 H 5.126901 7.214464 2.524152 5.648955 6.214589 41 H 4.205606 4.556747 4.930913 10.716228 4.600311 42 H 7.149742 6.273189 8.285407 14.930589 7.160701 43 H 6.734063 6.123851 7.453803 14.712530 7.004693 44 H 3.259351 3.960018 4.091305 10.986346 4.117527 45 H 2.515496 4.185657 2.765592 9.230694 3.745529 46 H 5.641780 6.968417 2.991348 9.638843 6.671278 47 H 6.638334 7.928674 3.469657 10.542119 7.746931 48 H 6.090843 6.953594 4.180229 11.327961 6.995634 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386296 1.554270 0.000000 14 C 4.798905 2.545022 1.566302 0.000000 15 C 5.896520 3.919246 2.563506 1.534423 0.000000 16 C 5.451481 2.969471 2.523073 1.504214 2.481359 17 C 7.211726 4.789066 4.819100 3.915589 4.673557 18 C 6.672471 4.387704 4.272788 3.671321 4.347499 19 C 10.378006 8.975825 8.934455 8.921990 9.263420 20 C 7.387307 5.369411 5.286382 4.934339 5.478750 21 C 8.374900 6.411891 6.531469 6.147078 6.769750 22 C 9.255046 7.492888 7.598794 7.345469 7.885333 23 C 9.259136 7.685866 7.634346 7.544825 7.934189 24 C 8.374632 6.841808 6.603045 6.599905 6.872071 25 C 7.397480 5.642488 5.347177 5.237728 5.561893 26 C 3.316205 2.517891 1.524981 2.537841 2.998739 27 C 3.735580 3.585939 2.534092 3.623081 3.665552 28 C 4.403949 4.727779 3.809470 4.770808 4.657944 29 C 4.715027 5.087900 4.353908 5.125969 5.096592 30 C 4.383781 4.399082 3.851565 4.424417 4.637556 31 C 3.688582 3.113798 2.564737 3.127532 3.617182 32 H 3.130946 4.457737 5.221273 6.632459 7.638492 33 H 1.081084 2.861278 3.589970 4.875661 5.919141 34 H 4.381110 2.658089 1.923804 2.480358 3.077308 35 H 4.916025 2.739052 2.169165 1.093557 2.154789 36 H 8.130260 5.747209 5.878398 4.951789 5.672671 37 H 8.615774 6.563356 6.822467 6.313260 7.047947 38 H 10.091283 8.353762 8.560451 8.276654 8.864353 39 H 8.625426 7.299642 6.944819 7.075910 7.213842 40 H 6.849672 5.155473 4.630776 4.613399 4.789705 41 H 4.018596 3.824974 2.724823 3.863040 3.818564 42 H 5.547996 6.136044 5.437770 6.176809 6.060451 43 H 5.032405 5.080069 4.700884 5.099364 5.350145 44 H 2.725436 1.091295 2.189206 2.816841 4.227857 45 H 3.301898 1.091380 2.177689 2.730022 4.176177 46 H 6.076318 4.224449 2.785715 2.169520 1.092367 47 H 6.848969 4.712429 3.515193 2.172167 1.093082 48 H 5.880678 4.241902 2.830542 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767792 27 C 4.873462 7.239193 6.556106 10.533281 7.373756 28 C 6.128310 8.532101 7.909046 11.868543 8.753724 29 C 6.579228 8.992131 8.556429 12.919287 9.552186 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498360 7.771876 32 H 6.759484 7.926073 7.041871 8.887229 7.135332 33 H 5.733875 7.630290 7.224159 11.294931 8.086370 34 H 2.436319 4.187177 3.172123 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742440 2.729792 4.583559 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890208 7.135932 6.276854 9.768503 6.907818 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519898 8.782620 8.670867 13.633832 9.877280 44 H 3.386209 5.145614 5.014314 9.892361 6.135855 45 H 2.552530 3.923290 3.538362 8.138925 4.486225 46 H 2.767250 4.799252 4.189991 8.574631 5.085818 47 H 2.690991 4.482873 4.394822 9.432147 5.580341 48 H 3.436270 5.707382 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038867 7.930658 6.719315 27 C 8.705470 9.614347 9.370984 8.149453 7.063855 28 C 10.088790 10.997930 10.730242 9.486772 8.425431 29 C 10.851021 11.859846 11.718470 10.529490 9.386771 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979628 10.112093 10.194819 9.152681 7.889553 32 H 7.905869 8.355987 8.091728 7.332471 6.823990 33 H 9.102256 10.066497 10.126422 9.223696 8.166993 34 H 5.112892 6.007118 5.854244 4.737405 3.545487 35 H 6.804307 8.074510 8.404142 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051279 8.676763 7.403527 6.419220 42 H 11.928310 12.926136 12.755883 11.546297 10.425417 43 H 11.064422 12.225353 12.329757 11.281033 10.016774 44 H 7.100226 8.259286 8.573390 7.796340 6.559605 45 H 5.426204 6.528702 6.830065 6.111412 4.920033 46 H 6.442880 7.429725 7.308387 6.150476 4.920325 47 H 6.778481 7.934060 8.088424 7.122529 5.810872 48 H 7.832888 8.935625 8.935813 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645109 5.637790 6.466806 7.232407 7.238881 33 H 3.156643 3.668890 4.082658 4.086057 3.621161 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764373 4.042398 5.000502 5.057349 4.104267 36 H 7.302354 8.315331 9.603057 10.032398 9.217266 37 H 8.342478 9.148851 10.519221 11.167782 10.526096 38 H 10.060719 10.638002 12.023841 12.856388 12.392937 39 H 8.154358 8.188487 9.471601 10.606724 10.588463 40 H 5.900465 6.128602 7.467397 8.477622 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988569 4.928007 4.985129 4.051200 45 H 3.462574 4.491583 5.717452 6.140465 5.434906 46 H 3.323999 3.654299 4.734719 5.439763 5.222873 47 H 4.008388 4.727614 5.639645 5.960345 5.406271 48 H 2.666762 3.192211 3.928299 4.235706 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495142 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005978 4.958760 0.000000 35 H 2.832794 7.123841 4.789505 3.483055 0.000000 36 H 7.857475 8.728032 8.554340 5.229405 5.206397 37 H 9.148617 8.359718 9.279017 5.640858 6.817416 38 H 11.046503 9.108888 10.906917 7.030401 8.943288 39 H 9.448898 7.389605 9.498291 5.025220 8.085039 40 H 7.131755 6.464441 7.579306 2.761438 5.629921 41 H 3.369445 5.293471 4.221919 3.170553 4.522596 42 H 3.390731 8.017026 4.853253 6.933337 6.064452 43 H 2.136240 8.028690 4.130989 6.557885 4.576308 44 H 2.806426 5.154480 2.687423 3.641695 2.564504 45 H 4.106438 4.594272 3.791854 2.555325 3.019872 46 H 4.248281 7.414987 6.252143 2.655726 3.062789 47 H 4.428776 8.594211 6.840482 3.887188 2.514403 48 H 3.065554 7.890616 5.742594 3.750287 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212966 8.811207 10.096627 7.340883 5.439274 42 H 11.095206 12.250929 13.928000 11.582123 9.496002 43 H 9.728919 11.173583 13.144600 11.552263 9.241161 44 H 6.036943 7.111109 9.066899 8.311484 6.116856 45 H 4.829006 5.526257 7.347011 6.683728 4.608237 46 H 5.810311 6.879193 8.455289 6.376670 4.040564 47 H 5.373035 6.965495 8.863760 7.540650 5.153434 48 H 6.703478 8.112982 9.925168 8.087685 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473498 5.985229 4.530362 0.000000 45 H 4.567431 7.199675 6.085397 1.772527 0.000000 46 H 3.495126 6.394537 6.057682 4.767554 4.406540 47 H 4.897053 6.874104 5.985670 4.912782 4.822191 48 H 3.556637 5.132395 4.544116 4.416966 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2581573905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000008 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2849 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000071 -0.000000266 2 9 0.000000127 0.000000604 0.000000248 3 9 0.000000220 0.000000896 0.000000225 4 8 0.000000083 0.000000231 -0.000000096 5 7 0.000000258 0.000000159 0.000000442 6 7 0.000000058 -0.000000211 0.000000557 7 7 0.000000106 0.000000077 0.000000748 8 7 -0.000000115 -0.000000164 -0.000000238 9 7 -0.000000411 -0.000001286 -0.000000637 10 6 0.000000093 -0.000000178 0.000000751 11 6 0.000000199 0.000000112 0.000000637 12 6 0.000000004 0.000000081 0.000000396 13 6 0.000000012 0.000000317 0.000000039 14 6 0.000000020 0.000000282 -0.000000033 15 6 0.000000044 0.000000395 -0.000000301 16 6 -0.000000013 -0.000000019 -0.000000145 17 6 -0.000000155 -0.000000385 -0.000000258 18 6 -0.000000120 -0.000000306 -0.000000391 19 6 -0.000000445 -0.000001104 -0.000000632 20 6 -0.000000197 -0.000000580 -0.000000358 21 6 -0.000000253 -0.000000790 -0.000000359 22 6 -0.000000267 -0.000001009 -0.000000480 23 6 -0.000000285 -0.000000945 -0.000000530 24 6 -0.000000254 -0.000000717 -0.000000415 25 6 -0.000000193 -0.000000537 -0.000000426 26 6 0.000000163 0.000000447 0.000000232 27 6 0.000000130 0.000000577 0.000000197 28 6 0.000000250 0.000000786 0.000000258 29 6 0.000000249 0.000000964 0.000000368 30 6 0.000000263 0.000000880 0.000000353 31 6 0.000000252 0.000000686 0.000000274 32 1 0.000000146 -0.000000274 0.000000725 33 1 0.000000264 0.000000305 0.000000749 34 1 -0.000000004 -0.000000048 -0.000000050 35 1 0.000000052 0.000000277 0.000000022 36 1 -0.000000191 -0.000000482 -0.000000364 37 1 -0.000000259 -0.000000831 -0.000000355 38 1 -0.000000355 -0.000001161 -0.000000486 39 1 -0.000000272 -0.000000665 -0.000000534 40 1 -0.000000167 -0.000000332 -0.000000415 41 1 0.000000134 0.000000451 0.000000087 42 1 0.000000326 0.000001129 0.000000414 43 1 0.000000312 0.000000978 0.000000450 44 1 0.000000207 0.000000202 0.000000437 45 1 0.000000045 -0.000000157 0.000000252 46 1 -0.000000032 0.000000353 -0.000000381 47 1 -0.000000024 0.000000443 -0.000000455 48 1 0.000000068 0.000000619 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000037 Search for a local minimum. Step number 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= -2.36D-11 DEPred=-9.18D-12 R= 2.58D+00 Trust test= 2.58D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.75071891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 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A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.12029 -0.00000 0.00000 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0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000014 0.000004 NO Predicted change in Energy=-5.127402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977246 6.694370 2 9 0 -2.005373 10.811611 2.790467 3 9 0 2.380429 9.362862 -0.051220 4 8 0 1.084752 8.431527 4.468647 5 7 0 1.112910 11.206996 5.095353 6 7 0 2.111530 10.935096 5.962645 7 7 0 2.702792 12.624628 4.577916 8 7 0 -0.487057 7.380677 6.491406 9 7 0 3.763377 4.203131 11.978398 10 6 0 3.037984 11.809899 5.611599 11 6 0 1.483558 12.211756 4.279367 12 6 0 -0.111175 10.438710 5.109426 13 6 0 -0.054419 9.196619 4.176824 14 6 0 -1.350910 8.340588 4.375885 15 6 0 -1.363111 7.114367 3.453559 16 6 0 -1.472201 7.893353 5.806944 17 6 0 -2.182727 7.278562 8.051755 18 6 0 -0.862548 7.032624 7.771371 19 6 0 2.980400 4.686044 11.266891 20 6 0 0.125102 6.437945 8.682745 21 6 0 -0.109188 6.369114 10.064293 22 6 0 0.820809 5.793649 10.914436 23 6 0 2.016787 5.278599 10.393130 24 6 0 2.266423 5.349695 9.015736 25 6 0 1.326845 5.924535 8.174058 26 6 0 0.065210 9.648515 2.725257 27 6 0 1.182087 9.293444 1.967006 28 6 0 1.293243 9.720936 0.652486 29 6 0 0.324971 10.502241 0.040651 30 6 0 -0.793883 10.863900 0.784491 31 6 0 -0.902677 10.436146 2.097904 32 1 0 3.987976 11.865128 6.126139 33 1 0 0.841875 12.607230 3.504391 34 1 0 0.914042 7.995900 5.326337 35 1 0 -2.211647 8.972415 4.139677 36 1 0 -2.732902 7.070628 8.958190 37 1 0 -1.018913 6.784549 10.485367 38 1 0 0.632224 5.747674 11.981605 39 1 0 3.191818 4.952210 8.612750 40 1 0 1.515712 5.973333 7.107558 41 1 0 1.958473 8.684674 2.413068 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583704 11.472976 0.358735 44 1 0 -0.939513 11.090522 4.826722 45 1 0 -0.259667 10.114528 6.140913 46 1 0 -0.479555 6.497709 3.633353 47 1 0 -2.255040 6.509369 3.635956 48 1 0 -1.366250 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246170 4.793261 0.000000 5 N 5.441769 3.897758 5.612009 2.845485 0.000000 6 N 5.920277 5.198736 6.221799 3.090980 1.350321 7 N 7.628562 5.352460 5.672031 4.495786 2.192064 8 N 2.556261 5.270061 7.413332 2.768832 4.376023 9 N 9.350309 12.703092 13.162335 9.025005 10.171303 10 C 7.203514 5.864368 6.203860 4.066307 2.082285 11 C 6.599085 4.043497 5.260661 3.805917 1.346386 12 C 4.088022 3.017385 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879387 2.439124 3.847641 15 C 3.716402 3.810749 5.599402 2.959282 5.057251 16 C 1.738193 4.230796 7.163818 2.935759 4.262557 17 C 1.715143 6.339956 9.530209 4.984417 5.918963 18 C 2.543650 6.355801 8.782929 4.081286 5.337499 19 C 8.190297 11.585778 12.261004 7.989884 9.170507 20 C 3.983503 7.641127 9.482815 4.759613 6.048883 21 C 4.700519 8.731543 10.839019 6.081965 7.041945 22 C 6.074956 9.958219 11.636894 6.969668 7.953073 23 C 6.765799 10.227046 11.220422 6.775628 8.001832 24 C 6.297189 9.318516 9.916057 5.618723 7.141986 25 C 4.981781 7.998140 8.977044 4.480367 6.117891 26 C 5.265522 2.375786 3.626384 2.357951 3.023888 27 C 6.424481 3.625302 2.348207 2.647750 3.667837 28 C 7.594248 4.079387 1.343648 4.033500 4.688279 29 C 7.840136 3.617692 2.351920 4.946945 5.164063 30 C 6.926090 2.344009 3.609401 4.797781 4.726215 31 C 5.605758 1.355196 4.068102 3.686298 3.693441 32 H 7.985893 6.939513 6.856041 4.792244 3.124366 33 H 6.789749 3.441040 5.053260 4.292467 2.136650 34 H 4.112713 4.783498 5.739076 0.977009 3.225530 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250176 10.609898 6.048349 6.842610 37 H 4.424841 8.740813 11.367624 6.583226 7.290744 38 H 6.772131 10.820230 12.685214 7.990769 8.800893 39 H 7.122529 9.759219 9.755849 5.806803 7.471030 40 H 4.925248 7.378635 7.967731 3.632120 5.621605 41 H 6.562391 4.514240 2.590502 2.247860 3.777796 42 H 8.873689 4.505365 2.595797 5.991064 6.133621 43 H 7.366601 2.555098 4.509434 5.767361 5.456925 44 H 4.157029 2.315207 6.148263 3.360971 2.073203 45 H 3.491424 3.841732 6.773302 2.726982 2.042217 46 H 4.211112 4.652776 5.474001 2.623819 5.181774 47 H 3.465803 4.391636 6.574592 3.942370 5.961596 48 H 4.611162 3.471377 4.882539 3.359587 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434652 6.429277 0.000000 9 N 9.178084 11.261153 7.633483 0.000000 10 C 1.321678 1.358174 5.728699 9.946117 0.000000 11 C 2.204004 1.321411 5.667077 11.340667 2.086282 12 C 2.432036 3.602659 3.376792 10.053724 3.471245 13 C 3.301937 4.417503 2.973569 10.018734 4.295436 14 C 4.608445 5.901382 2.478528 10.053491 5.729354 15 C 5.741656 6.939649 3.172839 10.364798 6.787842 16 C 4.703144 6.428533 1.304543 8.894709 5.976559 17 C 6.014587 8.032202 2.306601 7.760989 7.330975 18 C 5.229332 7.360728 1.378566 6.863255 6.534610 19 C 8.242609 10.384631 6.487647 1.162970 9.095876 20 C 5.618648 7.859335 2.462813 5.393771 6.839204 21 C 6.527120 8.782882 3.732501 4.832395 7.702813 22 C 7.254011 9.505557 4.877742 3.510052 8.320530 23 C 7.185689 9.394224 5.090325 2.592351 8.158662 24 C 6.367264 8.532837 4.251915 3.511815 7.342867 25 C 5.532793 7.727659 2.870872 4.834555 6.643170 26 C 4.040222 4.387076 4.430797 11.355583 4.673322 27 C 4.418598 4.497353 5.187959 11.523989 4.802079 28 C 5.508317 5.082052 6.537527 12.838380 5.656915 29 C 6.200739 5.544848 7.212197 13.928791 6.332920 30 C 5.937993 5.451327 6.692971 13.799927 6.235309 31 C 4.926522 4.892783 5.367634 12.579614 5.455461 32 H 2.100652 2.150704 6.345837 9.643940 1.081798 33 H 3.232811 2.148434 6.164834 12.287100 3.146260 34 H 3.236933 5.018454 1.923269 8.170295 4.374825 35 H 5.085782 6.138601 3.322419 10.949544 6.146258 36 H 6.883017 8.920789 3.350368 7.716595 8.183122 37 H 6.890698 9.102504 4.073078 5.635881 8.091117 38 H 8.082423 10.314763 5.836246 3.491381 9.116755 39 H 6.632119 8.682455 4.892001 3.495051 7.487221 40 H 5.126881 7.214428 2.524152 5.648955 6.214556 41 H 4.205629 4.556733 4.930909 10.716223 4.600324 42 H 7.149770 6.273204 8.285406 14.930585 7.160731 43 H 6.734083 6.123875 7.453805 14.712528 7.004720 44 H 3.259347 3.960022 4.091313 10.986346 4.117526 45 H 2.515489 4.185657 2.765591 9.230694 3.745525 46 H 5.641783 6.968405 2.991347 9.638845 6.671274 47 H 6.638333 7.928668 3.469659 10.542126 7.746928 48 H 6.090849 6.953590 4.180229 11.327962 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386286 1.554270 0.000000 14 C 4.798902 2.545023 1.566302 0.000000 15 C 5.896512 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481358 17 C 7.211723 4.789067 4.819100 3.915589 4.673557 18 C 6.672459 4.387703 4.272788 3.671321 4.347499 19 C 10.377975 8.975821 8.934453 8.921990 9.263422 20 C 7.387288 5.369409 5.286381 4.934339 5.478751 21 C 8.374884 6.411889 6.531468 6.147078 6.769751 22 C 9.255024 7.492885 7.598792 7.345469 7.885334 23 C 9.259108 7.685863 7.634345 7.544825 7.934191 24 C 8.374601 6.841805 6.603044 6.599906 6.872073 25 C 7.397454 5.642485 5.347177 5.237729 5.561894 26 C 3.316198 2.517892 1.524981 2.537842 2.998738 27 C 3.735564 3.585940 2.534092 3.623080 3.665549 28 C 4.403938 4.727780 3.809470 4.770807 4.657942 29 C 4.715027 5.087901 4.353908 5.125970 5.096592 30 C 4.383789 4.399083 3.851565 4.424419 4.637558 31 C 3.688589 3.113799 2.564737 3.127535 3.617184 32 H 3.130947 4.457736 5.221276 6.632456 7.638491 33 H 1.081084 2.861279 3.589955 4.875658 5.919129 34 H 4.381088 2.658089 1.923804 2.480358 3.077308 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130259 5.747209 5.878398 4.951789 5.672671 37 H 8.615763 6.563354 6.822466 6.313260 7.047948 38 H 10.091263 8.353759 8.560449 8.276654 8.864354 39 H 8.625391 7.299638 6.944818 7.075911 7.213845 40 H 6.849643 5.155471 4.630776 4.613400 4.789707 41 H 4.018572 3.824974 2.724823 3.863038 3.818561 42 H 5.547996 6.136045 5.437770 6.176810 6.060451 43 H 5.032419 5.080070 4.700885 5.099367 5.350147 44 H 2.725442 1.091295 2.189207 2.816849 4.227863 45 H 3.301901 1.091380 2.177689 2.730018 4.176174 46 H 6.076304 4.224451 2.785717 2.169520 1.092367 47 H 6.848964 4.712429 3.515193 2.172167 1.093082 48 H 5.880670 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759070 10.299706 6.767792 27 C 4.873461 7.239191 6.556104 10.533277 7.373753 28 C 6.128309 8.532100 7.909044 11.868539 8.753721 29 C 6.579229 8.992132 8.556429 12.919284 9.552184 30 C 5.874461 8.221718 7.968681 12.739380 9.100330 31 C 4.532894 6.859825 6.616178 11.498360 7.771877 32 H 6.759469 7.926043 7.041837 8.887170 7.135289 33 H 5.733876 7.630297 7.224154 11.294904 8.086358 34 H 2.436319 4.187177 3.172123 7.107401 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729792 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890205 7.135928 6.276849 9.768498 6.907813 42 H 7.643536 10.058873 9.632880 13.936940 10.622502 43 H 6.519902 8.782624 8.670869 13.633831 9.877282 44 H 3.386219 5.145625 5.014322 9.892362 6.135861 45 H 2.552527 3.923287 3.538360 8.138926 4.486225 46 H 2.767249 4.799250 4.189990 8.574632 5.085818 47 H 2.690992 4.482875 4.394825 9.432153 5.580346 48 H 3.436270 5.707382 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930656 6.719314 27 C 8.705467 9.614343 9.370980 8.149450 7.063851 28 C 10.088787 10.997927 10.730237 9.486768 8.425427 29 C 10.851020 11.859844 11.718467 10.529487 9.386769 30 C 10.333761 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194818 9.152681 7.889553 32 H 7.905820 8.355932 8.091672 7.332420 6.823946 33 H 9.102248 10.066484 10.126399 9.223669 8.166969 34 H 5.112891 6.007117 5.854242 4.737404 3.545486 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051274 8.676758 7.403522 6.419215 42 H 11.928309 12.926134 12.755880 11.546294 10.425415 43 H 11.064423 12.225354 12.329757 11.281033 10.016774 44 H 7.100231 8.259290 8.573392 7.796343 6.559608 45 H 5.426203 6.528702 6.830065 6.111413 4.920034 46 H 6.442880 7.429726 7.308388 6.150477 4.920326 47 H 6.778486 7.934064 8.088430 7.122535 5.810878 48 H 7.832889 8.935626 8.935813 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645127 5.637815 6.466840 7.232443 7.238910 33 H 3.156620 3.668851 4.082620 4.086033 3.621154 34 H 3.196446 3.611174 4.996441 5.879390 5.636559 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302354 8.315329 9.603056 10.032399 9.217269 37 H 8.342477 9.148848 10.519219 11.167781 10.526097 38 H 10.060717 10.637999 12.023838 12.856386 12.392937 39 H 8.154357 8.188483 9.471596 10.606721 10.588462 40 H 5.900464 6.128599 7.467394 8.477620 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928003 4.985125 4.051197 45 H 3.462574 4.491585 5.717453 6.140466 5.434906 46 H 3.324001 3.654299 4.734719 5.439765 5.222876 47 H 4.008387 4.727611 5.639642 5.960343 5.406271 48 H 2.666760 3.192206 3.928296 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495164 0.000000 33 H 3.120140 4.161997 0.000000 34 H 4.435995 5.005965 4.958735 0.000000 35 H 2.832798 7.123843 4.789516 3.483055 0.000000 36 H 7.857477 8.727998 8.554350 5.229405 5.206396 37 H 9.148618 8.359671 9.279017 5.640857 6.817415 38 H 11.046503 9.108831 10.906906 7.030400 8.943287 39 H 9.448897 7.389556 9.498257 5.025219 8.085039 40 H 7.131756 6.464404 7.579278 2.761437 5.629921 41 H 3.369445 5.293493 4.221874 3.170549 4.522595 42 H 3.390731 8.017065 4.853231 6.933335 6.064456 43 H 2.136241 8.028720 4.130995 6.557886 4.576313 44 H 2.806423 5.154479 2.687435 3.641698 2.564514 45 H 4.106437 4.594267 3.791860 2.555330 3.019866 46 H 4.248285 7.414985 6.252124 2.655727 3.062789 47 H 4.428777 8.594208 6.840475 3.887190 2.514401 48 H 3.065555 7.890621 5.742580 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301534 4.959276 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811203 10.096623 7.340878 5.439269 42 H 11.095208 12.250928 13.927997 11.582119 9.496000 43 H 9.728923 11.173585 13.144600 11.552262 9.241162 44 H 6.036954 7.111116 9.066903 8.311485 6.116859 45 H 4.829002 5.526255 7.347010 6.683730 4.608239 46 H 5.810309 6.879192 8.455289 6.376672 4.040565 47 H 5.373038 6.965498 8.863765 7.540656 5.153439 48 H 6.703479 8.112983 9.925168 8.087686 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985225 4.530360 0.000000 45 H 4.567434 7.199675 6.085396 1.772528 0.000000 46 H 3.495123 6.394539 6.057685 4.767559 4.406540 47 H 4.897050 6.874102 5.985671 4.912789 4.822188 48 H 3.556631 5.132394 4.544118 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586075165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000003 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2419 2239. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000055 -0.000000097 -0.000000142 2 9 0.000000243 0.000000545 0.000000361 3 9 0.000000227 0.000000889 0.000000230 4 8 0.000000021 0.000000109 0.000000043 5 7 -0.000000019 -0.000000015 0.000000498 6 7 0.000000185 -0.000000246 0.000000595 7 7 0.000000121 -0.000000017 0.000000842 8 7 0.000000011 -0.000000178 -0.000000221 9 7 -0.000000389 -0.000001320 -0.000000613 10 6 0.000000124 -0.000000015 0.000000524 11 6 0.000000382 0.000000291 0.000000719 12 6 0.000000087 0.000000045 0.000000241 13 6 0.000000138 0.000000192 0.000000178 14 6 0.000000081 0.000000205 -0.000000123 15 6 -0.000000019 0.000000447 -0.000000328 16 6 -0.000000098 0.000000093 -0.000000226 17 6 -0.000000146 -0.000000319 -0.000000376 18 6 -0.000000217 -0.000000395 -0.000000178 19 6 -0.000000451 -0.000001067 -0.000000673 20 6 -0.000000208 -0.000000544 -0.000000390 21 6 -0.000000249 -0.000000792 -0.000000404 22 6 -0.000000265 -0.000001004 -0.000000487 23 6 -0.000000288 -0.000000971 -0.000000447 24 6 -0.000000275 -0.000000705 -0.000000457 25 6 -0.000000190 -0.000000533 -0.000000420 26 6 0.000000125 0.000000516 0.000000157 27 6 0.000000216 0.000000570 0.000000116 28 6 0.000000207 0.000000824 0.000000225 29 6 0.000000309 0.000000953 0.000000338 30 6 0.000000281 0.000000866 0.000000373 31 6 0.000000098 0.000000647 0.000000295 32 1 0.000000078 -0.000000283 0.000000719 33 1 0.000000238 0.000000313 0.000000777 34 1 -0.000000055 0.000000039 -0.000000092 35 1 0.000000069 0.000000386 -0.000000027 36 1 -0.000000174 -0.000000501 -0.000000380 37 1 -0.000000255 -0.000000828 -0.000000362 38 1 -0.000000358 -0.000001161 -0.000000493 39 1 -0.000000267 -0.000000675 -0.000000531 40 1 -0.000000164 -0.000000341 -0.000000417 41 1 0.000000098 0.000000489 0.000000096 42 1 0.000000331 0.000001135 0.000000410 43 1 0.000000299 0.000000983 0.000000456 44 1 0.000000094 0.000000166 0.000000403 45 1 0.000000027 -0.000000072 0.000000285 46 1 0.000000000 0.000000355 -0.000000382 47 1 -0.000000016 0.000000423 -0.000000453 48 1 0.000000068 0.000000599 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001320 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000032 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= 3.55D-11 DEPred=-5.13D-12 R=-6.92D+00 Trust test=-6.92D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.05352523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 -0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 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D48 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01373 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D50 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 -0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96193 -0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 -0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 -0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 -0.00000 0.00000 -0.00000 -0.00000 -1.10264 D62 0.98848 -0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 -0.00000 0.00000 -0.00000 -0.00000 2.36089 D64 -0.80861 -0.00000 0.00000 -0.00000 -0.00000 -0.80861 D65 -1.77172 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000010 0.000004 NO Predicted change in Energy=-2.921349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694371 2 9 0 -2.005370 10.811608 2.790471 3 9 0 2.380430 9.362865 -0.051221 4 8 0 1.084757 8.431524 4.468647 5 7 0 1.112910 11.207001 5.095348 6 7 0 2.111544 10.935096 5.962623 7 7 0 2.702776 12.624650 4.577907 8 7 0 -0.487055 7.380676 6.491408 9 7 0 3.763367 4.203117 11.978402 10 6 0 3.037987 11.809911 5.611575 11 6 0 1.483540 12.211773 4.279369 12 6 0 -0.111170 10.438708 5.109427 13 6 0 -0.054415 9.196617 4.176825 14 6 0 -1.350906 8.340587 4.375886 15 6 0 -1.363106 7.114364 3.453561 16 6 0 -1.472197 7.893354 5.806945 17 6 0 -2.182725 7.278567 8.051757 18 6 0 -0.862547 7.032624 7.771374 19 6 0 2.980392 4.686034 11.266895 20 6 0 0.125101 6.437943 8.682747 21 6 0 -0.109190 6.369113 10.064296 22 6 0 0.820805 5.793645 10.914439 23 6 0 2.016781 5.278592 10.393133 24 6 0 2.266418 5.349686 9.015739 25 6 0 1.326842 5.924529 8.174061 26 6 0 0.065213 9.648514 2.725258 27 6 0 1.182090 9.293445 1.967006 28 6 0 1.293245 9.720937 0.652486 29 6 0 0.324971 10.502241 0.040652 30 6 0 -0.793882 10.863898 0.784493 31 6 0 -0.902675 10.436144 2.097906 32 1 0 3.987986 11.865139 6.126103 33 1 0 0.841845 12.607253 3.504407 34 1 0 0.914046 7.995899 5.326338 35 1 0 -2.211642 8.972414 4.139677 36 1 0 -2.732901 7.070634 8.958191 37 1 0 -1.018914 6.784552 10.485369 38 1 0 0.632219 5.747672 11.981607 39 1 0 3.191811 4.952198 8.612754 40 1 0 1.515710 5.973326 7.107561 41 1 0 1.958477 8.684675 2.413067 42 1 0 0.446204 10.817716 -0.989485 43 1 0 -1.583705 11.472975 0.358738 44 1 0 -0.939513 11.090516 4.826727 45 1 0 -0.259656 10.114525 6.140915 46 1 0 -0.479550 6.497707 3.633356 47 1 0 -2.255035 6.509367 3.635959 48 1 0 -1.366245 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642856 4.246170 4.793263 0.000000 5 N 5.441769 3.897751 5.612007 2.845491 0.000000 6 N 5.920286 5.198728 6.221778 3.090975 1.350321 7 N 7.628560 5.352447 5.672035 4.495801 2.192064 8 N 2.556261 5.270058 7.413336 2.768834 4.376030 9 N 9.350309 12.703092 13.162345 9.025010 10.171319 10 C 7.203520 5.864357 6.203844 4.066311 2.082285 11 C 6.599078 4.043485 5.260675 3.805934 1.346386 12 C 4.088018 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499595 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716403 3.810749 5.599404 2.959281 5.057252 16 C 1.738193 4.230792 7.163820 2.935760 4.262559 17 C 1.715142 6.339950 9.530212 4.984418 5.918966 18 C 2.543650 6.355797 8.782933 4.081289 5.337506 19 C 8.190297 11.585778 12.261013 7.989888 9.170523 20 C 3.983503 7.641124 9.482820 4.759616 6.048894 21 C 4.700519 8.731540 10.839024 6.081968 7.041955 22 C 6.074956 9.958217 11.636901 6.969671 7.953085 23 C 6.765799 10.227045 11.220431 6.775632 8.001846 24 C 6.297189 9.318516 9.916066 5.618728 7.142001 25 C 4.981781 7.998139 8.977052 4.480371 6.117904 26 C 5.265520 2.375785 3.626384 2.357952 3.023885 27 C 6.424482 3.625302 2.348207 2.647752 3.667835 28 C 7.594247 4.079387 1.343648 4.033501 4.688276 29 C 7.840134 3.617693 2.351920 4.946946 5.164057 30 C 6.926085 2.344010 3.609401 4.797782 4.726208 31 C 5.605754 1.355196 4.068102 3.686299 3.693435 32 H 7.985903 6.939501 6.856015 4.792245 3.124365 33 H 6.789735 3.441028 5.053295 4.292490 2.136650 34 H 4.112714 4.783496 5.739078 0.977009 3.225536 35 H 2.843150 2.290314 6.229221 3.356639 4.118171 36 H 2.449579 7.250170 10.609901 6.048350 6.842613 37 H 4.424841 8.740809 11.367628 6.583228 7.290751 38 H 6.772131 10.820228 12.685221 7.990772 8.800904 39 H 7.122529 9.759220 9.755859 5.806808 7.471047 40 H 4.925248 7.378635 7.967740 3.632125 5.621619 41 H 6.562393 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133615 43 H 7.366595 2.555099 4.509434 5.767361 5.456917 44 H 4.157017 2.315206 6.148266 3.360971 2.073202 45 H 3.491424 3.841734 6.773301 2.726980 2.042218 46 H 4.211114 4.652776 5.474004 2.623817 5.181776 47 H 3.465806 4.391636 6.574594 3.942368 5.961597 48 H 4.611163 3.471378 4.882540 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434663 6.429290 0.000000 9 N 9.178108 11.261189 7.633483 0.000000 10 C 1.321678 1.358174 5.728713 9.946153 0.000000 11 C 2.204004 1.321411 5.667086 11.340691 2.086281 12 C 2.432037 3.602659 3.376791 10.053728 3.471245 13 C 3.301932 4.417507 2.973570 10.018737 4.295434 14 C 4.608445 5.901385 2.478528 10.053491 5.729355 15 C 5.741653 6.939654 3.172838 10.364796 6.787842 16 C 4.703151 6.428538 1.304543 8.894709 5.976567 17 C 6.014602 8.032208 2.306602 7.760988 7.330989 18 C 5.229348 7.360741 1.378566 6.863255 6.534628 19 C 8.242632 10.384664 6.487646 1.162970 9.095910 20 C 5.618667 7.859355 2.462813 5.393771 6.839228 21 C 6.527142 8.782901 3.732501 4.832395 7.702839 22 C 7.254034 9.505581 4.877742 3.510052 8.320560 23 C 7.185711 9.394254 5.090325 2.592351 8.158694 24 C 6.367285 8.532869 4.251915 3.511815 7.342898 25 C 5.532811 7.727686 2.870872 4.834555 6.643197 26 C 4.040209 4.387075 4.430799 11.355587 4.673312 27 C 4.418581 4.497357 5.187962 11.523996 4.802066 28 C 5.508298 5.082053 6.537530 12.838388 5.656899 29 C 6.200721 5.544841 7.212199 13.928797 6.332901 30 C 5.937979 5.451316 6.692971 13.799931 6.235293 31 C 4.926510 4.892774 5.367633 12.579617 5.455449 32 H 2.100652 2.150704 6.345853 9.643985 1.081798 33 H 3.232811 2.148434 6.164840 12.287122 3.146260 34 H 3.236934 5.018470 1.923271 8.170298 4.374834 35 H 5.085783 6.138597 3.322419 10.949545 6.146257 36 H 6.883033 8.920794 3.350368 7.716594 8.183137 37 H 6.890720 9.102517 4.073077 5.635881 8.091140 38 H 8.082447 10.314786 5.836246 3.491381 9.116785 39 H 6.632137 8.682492 4.892001 3.495051 7.487253 40 H 5.126896 7.214456 2.524153 5.648954 6.214581 41 H 4.205612 4.556744 4.930914 10.716231 4.600315 42 H 7.149751 6.273196 8.285408 14.930592 7.160711 43 H 6.734070 6.123860 7.453804 14.712531 7.004702 44 H 3.259350 3.960019 4.091307 10.986346 4.117526 45 H 2.515495 4.185657 2.765590 9.230694 3.745528 46 H 5.641779 6.968414 2.991346 9.638842 6.671276 47 H 6.638332 7.928672 3.469658 10.542121 7.746929 48 H 6.090843 6.953593 4.180228 11.327960 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969470 2.523073 1.504214 2.481359 17 C 7.211722 4.789064 4.819100 3.915589 4.673557 18 C 6.672466 4.387702 4.272789 3.671321 4.347499 19 C 10.377997 8.975824 8.934456 8.921990 9.263420 20 C 7.387301 5.369409 5.286383 4.934339 5.478749 21 C 8.374893 6.411889 6.531469 6.147078 6.769750 22 C 9.255038 7.492886 7.598794 7.345469 7.885332 23 C 9.259129 7.685865 7.634347 7.544826 7.934189 24 C 8.374625 6.841808 6.603047 6.599906 6.872071 25 C 7.397474 5.642488 5.347179 5.237729 5.561892 26 C 3.316204 2.517892 1.524981 2.537841 2.998739 27 C 3.735577 3.585940 2.534092 3.623080 3.665551 28 C 4.403948 4.727780 3.809470 4.770807 4.657944 29 C 4.715030 5.087901 4.353908 5.125969 5.096593 30 C 4.383786 4.399083 3.851565 4.424418 4.637558 31 C 3.688586 3.113799 2.564737 3.127533 3.617184 32 H 3.130946 4.457737 5.221273 6.632457 7.638490 33 H 1.081084 2.861278 3.589967 4.875661 5.919140 34 H 4.381103 2.658089 1.923804 2.480358 3.077307 35 H 4.916028 2.739053 2.169165 1.093557 2.154789 36 H 8.130256 5.747206 5.878398 4.951789 5.672671 37 H 8.615767 6.563353 6.822466 6.313260 7.047948 38 H 10.091275 8.353760 8.560451 8.276654 8.864353 39 H 8.625419 7.299642 6.944822 7.075911 7.213842 40 H 6.849666 5.155474 4.630779 4.613400 4.789705 41 H 4.018591 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136045 5.437770 6.176810 6.060452 43 H 5.032411 5.080070 4.700885 5.099365 5.350147 44 H 2.725437 1.091295 2.189206 2.816844 4.227860 45 H 3.301899 1.091380 2.177689 2.730020 4.176175 46 H 6.076315 4.224450 2.785716 2.169520 1.092367 47 H 6.848968 4.712429 3.515193 2.172167 1.093082 48 H 5.880677 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299710 6.767794 27 C 4.873462 7.239193 6.556107 10.533283 7.373758 28 C 6.128310 8.532101 7.909047 11.868546 8.753725 29 C 6.579228 8.992131 8.556430 12.919290 9.552187 30 C 5.874459 8.221716 7.968681 12.739383 9.100331 31 C 4.532892 6.859823 6.616177 11.498362 7.771877 32 H 6.759478 7.926063 7.041860 8.887213 7.135318 33 H 5.733875 7.630289 7.224156 11.294924 8.086365 34 H 2.436320 4.187178 3.172125 7.107405 3.783536 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890207 7.135932 6.276854 9.768506 6.907819 42 H 7.643535 10.058872 9.632881 13.936947 10.622504 43 H 6.519899 8.782620 8.670867 13.633834 9.877281 44 H 3.386211 5.145615 5.014315 9.892361 6.135856 45 H 2.552527 3.923286 3.538359 8.138925 4.486224 46 H 2.767249 4.799251 4.189989 8.574629 5.085816 47 H 2.690992 4.482875 4.394824 9.432149 5.580343 48 H 3.436270 5.707382 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082600 9.038869 7.930660 6.719317 27 C 8.705471 9.614348 9.370986 8.149457 7.063857 28 C 10.088791 10.997932 10.730244 9.486775 8.425433 29 C 10.851022 11.859847 11.718472 10.529493 9.386774 30 C 10.333761 11.442486 11.463919 10.369445 9.137863 31 C 8.979628 10.112094 10.194820 9.152684 7.889555 32 H 7.905853 8.355970 8.091712 7.332457 6.823978 33 H 9.102252 10.066492 10.126415 9.223690 8.166987 34 H 5.112894 6.007120 5.854246 4.737408 3.545490 35 H 6.804306 8.074510 8.404142 7.546732 6.171444 36 H 2.932483 4.252815 5.275410 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257020 9.051281 8.676765 7.403530 6.419223 42 H 11.928311 12.926137 12.755885 11.546300 10.425420 43 H 11.064422 12.225354 12.329759 11.281036 10.016776 44 H 7.100226 8.259286 8.573390 7.796342 6.559606 45 H 5.426202 6.528701 6.830064 6.111412 4.920034 46 H 6.442879 7.429724 7.308385 6.150475 4.920323 47 H 6.778484 7.934062 8.088426 7.122530 5.810874 48 H 7.832888 8.935625 8.935812 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645114 5.637797 6.466816 7.232418 7.238890 33 H 3.156638 3.668882 4.082651 4.086054 3.621163 34 H 3.196447 3.611175 4.996443 5.879391 5.636559 35 H 2.764373 4.042397 5.000501 5.057349 4.104267 36 H 7.302353 8.315331 9.603056 10.032398 9.217266 37 H 8.342478 9.148851 10.519221 11.167782 10.526096 38 H 10.060719 10.638003 12.023842 12.856389 12.392938 39 H 8.154361 8.188491 9.471605 10.606728 10.588466 40 H 5.900468 6.128605 7.467401 8.477625 8.320643 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988568 4.928006 4.985128 4.051199 45 H 3.462574 4.491584 5.717453 6.140466 5.434907 46 H 3.324003 3.654302 4.734722 5.439767 5.222878 47 H 4.008388 4.727613 5.639644 5.960344 5.406271 48 H 2.666761 3.192208 3.928297 4.235706 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495149 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005972 4.958753 0.000000 35 H 2.832795 7.123842 4.789509 3.483055 0.000000 36 H 7.857474 8.728020 8.554339 5.229407 5.206396 37 H 9.148616 8.359702 9.279013 5.640859 6.817415 38 H 11.046503 9.108870 10.906911 7.030403 8.943287 39 H 9.448901 7.389593 9.498285 5.025223 8.085040 40 H 7.131758 6.464431 7.579300 2.761441 5.629922 41 H 3.369445 5.293476 4.221908 3.170552 4.522595 42 H 3.390731 8.017038 4.853251 6.933336 6.064453 43 H 2.136240 8.028700 4.130994 6.557886 4.576309 44 H 2.806425 5.154480 2.687425 3.641696 2.564508 45 H 4.106438 4.594272 3.791855 2.555326 3.019871 46 H 4.248285 7.414984 6.252140 2.655725 3.062789 47 H 4.428777 8.594209 6.840481 3.887188 2.514402 48 H 3.065556 7.890615 5.742593 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212966 8.811208 10.096629 7.340887 5.439277 42 H 11.095206 12.250929 13.928000 11.582127 9.496005 43 H 9.728918 11.173582 13.144600 11.552267 9.241164 44 H 6.036944 7.111108 9.066898 8.311486 6.116859 45 H 4.829002 5.526253 7.347009 6.683730 4.608238 46 H 5.810310 6.879191 8.455287 6.376668 4.040562 47 H 5.373038 6.965497 8.863762 7.540651 5.153434 48 H 6.703479 8.112982 9.925167 8.087684 5.702441 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473497 5.985228 4.530362 0.000000 45 H 4.567433 7.199675 6.085397 1.772528 0.000000 46 H 3.495127 6.394541 6.057687 4.767556 4.406538 47 H 4.897052 6.874103 5.985671 4.912785 4.822190 48 H 3.556632 5.132395 4.544119 4.416969 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297527 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2582178688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3254 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000066 -0.000000288 2 9 0.000000203 0.000000571 0.000000272 3 9 0.000000252 0.000000885 0.000000205 4 8 0.000000029 0.000000160 0.000000015 5 7 0.000000275 0.000000103 0.000000516 6 7 -0.000000023 -0.000000041 0.000000404 7 7 0.000000254 0.000000157 0.000000701 8 7 -0.000000173 -0.000000114 -0.000000235 9 7 -0.000000430 -0.000001276 -0.000000657 10 6 0.000000129 -0.000000321 0.000000883 11 6 0.000000014 -0.000000009 0.000000673 12 6 0.000000116 0.000000133 0.000000374 13 6 0.000000010 0.000000285 0.000000042 14 6 0.000000002 0.000000307 -0.000000080 15 6 0.000000035 0.000000406 -0.000000292 16 6 -0.000000009 -0.000000065 -0.000000148 17 6 -0.000000141 -0.000000377 -0.000000262 18 6 -0.000000052 -0.000000347 -0.000000405 19 6 -0.000000279 -0.000001204 -0.000000487 20 6 -0.000000198 -0.000000571 -0.000000384 21 6 -0.000000272 -0.000000801 -0.000000399 22 6 -0.000000369 -0.000000950 -0.000000438 23 6 -0.000000322 -0.000000921 -0.000000569 24 6 -0.000000257 -0.000000707 -0.000000546 25 6 -0.000000231 -0.000000496 -0.000000428 26 6 0.000000168 0.000000475 0.000000195 27 6 0.000000095 0.000000592 0.000000231 28 6 0.000000248 0.000000781 0.000000281 29 6 0.000000254 0.000000973 0.000000335 30 6 0.000000236 0.000000879 0.000000396 31 6 0.000000236 0.000000636 0.000000340 32 1 0.000000161 -0.000000239 0.000000741 33 1 0.000000255 0.000000326 0.000000711 34 1 0.000000024 -0.000000020 -0.000000082 35 1 0.000000064 0.000000304 -0.000000003 36 1 -0.000000205 -0.000000486 -0.000000347 37 1 -0.000000249 -0.000000835 -0.000000351 38 1 -0.000000346 -0.000001167 -0.000000462 39 1 -0.000000255 -0.000000676 -0.000000526 40 1 -0.000000167 -0.000000342 -0.000000390 41 1 0.000000126 0.000000463 0.000000078 42 1 0.000000327 0.000001138 0.000000397 43 1 0.000000311 0.000000982 0.000000444 44 1 0.000000152 0.000000169 0.000000423 45 1 0.000000056 -0.000000106 0.000000210 46 1 -0.000000038 0.000000360 -0.000000394 47 1 -0.000000019 0.000000434 -0.000000448 48 1 0.000000065 0.000000616 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000445 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 0.000000035 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= 4.46D-11 DEPred=-2.92D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.66621024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 -0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.851121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977249 6.694372 2 9 0 -2.005377 10.811608 2.790463 3 9 0 2.380428 9.362862 -0.051220 4 8 0 1.084752 8.431533 4.468649 5 7 0 1.112908 11.206998 5.095356 6 7 0 2.111515 10.935104 5.962664 7 7 0 2.702803 12.624616 4.577921 8 7 0 -0.487057 7.380680 6.491406 9 7 0 3.763379 4.203127 11.978392 10 6 0 3.037977 11.809900 5.611619 11 6 0 1.483571 12.211745 4.279361 12 6 0 -0.111180 10.438715 5.109423 13 6 0 -0.054421 9.196623 4.176824 14 6 0 -1.350911 8.340590 4.375885 15 6 0 -1.363111 7.114367 3.453560 16 6 0 -1.472201 7.893355 5.806944 17 6 0 -2.182725 7.278565 8.051756 18 6 0 -0.862546 7.032626 7.771371 19 6 0 2.980402 4.686041 11.266886 20 6 0 0.125104 6.437947 8.682744 21 6 0 -0.109185 6.369115 10.064292 22 6 0 0.820812 5.793649 10.914434 23 6 0 2.016789 5.278598 10.393126 24 6 0 2.266424 5.349694 9.015732 25 6 0 1.326846 5.924535 8.174055 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182086 9.293445 1.967006 28 6 0 1.293242 9.720935 0.652486 29 6 0 0.324969 10.502237 0.040649 30 6 0 -0.793886 10.863896 0.784488 31 6 0 -0.902680 10.436144 2.097901 32 1 0 3.987963 11.865132 6.126171 33 1 0 0.841900 12.607211 3.504371 34 1 0 0.914040 7.995906 5.326340 35 1 0 -2.211648 8.972415 4.139677 36 1 0 -2.732900 7.070631 8.958191 37 1 0 -1.018909 6.784552 10.485367 38 1 0 0.632229 5.747674 11.981603 39 1 0 3.191818 4.952208 8.612745 40 1 0 1.515712 5.973334 7.107556 41 1 0 1.958472 8.684677 2.413069 42 1 0 0.446203 10.817710 -0.989489 43 1 0 -1.583708 11.472971 0.358731 44 1 0 -0.939515 11.090529 4.826713 45 1 0 -0.259678 10.114536 6.140910 46 1 0 -0.479554 6.497710 3.633355 47 1 0 -2.255039 6.509370 3.635958 48 1 0 -1.366249 7.421433 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793262 0.000000 5 N 5.441766 3.897764 5.612013 2.845481 0.000000 6 N 5.920264 5.198741 6.221821 3.090986 1.350321 7 N 7.628559 5.352472 5.672029 4.495773 2.192064 8 N 2.556261 5.270061 7.413330 2.768831 4.376020 9 N 9.350309 12.703094 13.162332 9.025005 10.171303 10 C 7.203504 5.864378 6.203879 4.066305 2.082285 11 C 6.599086 4.043507 5.260648 3.805901 1.346386 12 C 4.088021 3.017383 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402940 2.499594 14 C 2.847954 3.007959 5.879387 2.439125 3.847640 15 C 3.716402 3.810747 5.599401 2.959284 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262555 17 C 1.715143 6.339956 9.530208 4.984415 5.918959 18 C 2.543650 6.355801 8.782927 4.081285 5.337495 19 C 8.190297 11.585780 12.261001 7.989883 9.170507 20 C 3.983503 7.641127 9.482812 4.759612 6.048881 21 C 4.700519 8.731545 10.839016 6.081964 7.041942 22 C 6.074957 9.958221 11.636892 6.969666 7.953071 23 C 6.765799 10.227047 11.220419 6.775627 8.001831 24 C 6.297189 9.318517 9.916054 5.618723 7.141986 25 C 4.981781 7.998140 8.977041 4.480366 6.117889 26 C 5.265522 2.375785 3.626384 2.357951 3.023891 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594248 4.079387 1.343648 4.033500 4.688283 29 C 7.840136 3.617692 2.351920 4.946945 5.164068 30 C 6.926090 2.344010 3.609401 4.797782 4.726221 31 C 5.605758 1.355195 4.068102 3.686298 3.693446 32 H 7.985879 6.939523 6.856069 4.792245 3.124366 33 H 6.789757 3.441052 5.053226 4.292446 2.136650 34 H 4.112711 4.783497 5.739077 0.977009 3.225525 35 H 2.843150 2.290317 6.229224 3.356640 4.118174 36 H 2.449580 7.250177 10.609897 6.048347 6.842606 37 H 4.424842 8.740815 11.367623 6.583224 7.290741 38 H 6.772132 10.820233 12.685212 7.990767 8.800890 39 H 7.122529 9.759219 9.755845 5.806803 7.471030 40 H 4.925248 7.378634 7.967729 3.632121 5.621605 41 H 6.562391 4.514240 2.590502 2.247861 3.777796 42 H 8.873689 4.505365 2.595797 5.991065 6.133627 43 H 7.366601 2.555099 4.509434 5.767361 5.456931 44 H 4.157036 2.315204 6.148258 3.360971 2.073204 45 H 3.491418 3.841727 6.773303 2.726985 2.042216 46 H 4.211112 4.652775 5.474000 2.623821 5.181773 47 H 3.465804 4.391633 6.574591 3.942371 5.961596 48 H 4.611162 3.471374 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434646 6.429269 0.000000 9 N 9.178081 11.261140 7.633483 0.000000 10 C 1.321678 1.358174 5.728690 9.946105 0.000000 11 C 2.204004 1.321411 5.667072 11.340660 2.086282 12 C 2.432036 3.602659 3.376795 10.053731 3.471245 13 C 3.301943 4.417500 2.973569 10.018736 4.295438 14 C 4.608445 5.901380 2.478528 10.053491 5.729354 15 C 5.741660 6.939645 3.172838 10.364795 6.787844 16 C 4.703138 6.428528 1.304543 8.894709 5.976553 17 C 6.014573 8.032196 2.306601 7.760989 7.330961 18 C 5.229321 7.360719 1.378566 6.863256 6.534597 19 C 8.242604 10.384617 6.487647 1.162970 9.095863 20 C 5.618638 7.859324 2.462813 5.393771 6.839190 21 C 6.527107 8.782872 3.732501 4.832395 7.702796 22 C 7.253999 9.505545 4.877742 3.510052 8.320513 23 C 7.185682 9.394211 5.090325 2.592351 8.158648 24 C 6.367263 8.532824 4.251915 3.511816 7.342856 25 C 5.532790 7.727646 2.870872 4.834555 6.643159 26 C 4.040235 4.387078 4.430797 11.355583 4.673332 27 C 4.418616 4.497350 5.187958 11.523987 4.802092 28 C 5.508337 5.082054 6.537526 12.838378 5.656932 29 C 6.200757 5.544856 7.212196 13.928790 6.332938 30 C 5.938007 5.451339 6.692970 13.799928 6.235326 31 C 4.926533 4.892792 5.367633 12.579615 5.455474 32 H 2.100653 2.150704 6.345826 9.643924 1.081798 33 H 3.232811 2.148434 6.164830 12.287095 3.146260 34 H 3.236934 5.018442 1.923267 8.170295 4.374819 35 H 5.085782 6.138604 3.322419 10.949545 6.146259 36 H 6.883000 8.920783 3.350368 7.716595 8.183107 37 H 6.890682 9.102495 4.073078 5.635881 8.091098 38 H 8.082410 10.314752 5.836246 3.491381 9.116737 39 H 6.632121 8.682441 4.892001 3.495051 7.487213 40 H 5.126883 7.214415 2.524152 5.648955 6.214549 41 H 4.205647 4.556724 4.930908 10.716221 4.600334 42 H 7.149789 6.273214 8.285405 14.930583 7.160752 43 H 6.734096 6.123890 7.453804 14.712529 7.004737 44 H 3.259345 3.960025 4.091321 10.986357 4.117526 45 H 2.515484 4.185657 2.765596 9.230707 3.745522 46 H 5.641789 6.968398 2.991345 9.638840 6.671275 47 H 6.638335 7.928665 3.469658 10.542122 7.746927 48 H 6.090856 6.953588 4.180228 11.327958 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969473 2.523073 1.504214 2.481358 17 C 7.211723 4.789068 4.819099 3.915589 4.673557 18 C 6.672456 4.387706 4.272788 3.671321 4.347498 19 C 10.377968 8.975828 8.934455 8.921989 9.263419 20 C 7.387283 5.369414 5.286382 4.934339 5.478749 21 C 8.374880 6.411894 6.531469 6.147078 6.769749 22 C 9.255020 7.492891 7.598793 7.345469 7.885332 23 C 9.259102 7.685869 7.634346 7.544825 7.934188 24 C 8.374593 6.841812 6.603046 6.599905 6.872070 25 C 7.397446 5.642491 5.347178 5.237728 5.561891 26 C 3.316193 2.517892 1.524981 2.537841 2.998738 27 C 3.735552 3.585940 2.534092 3.623080 3.665549 28 C 4.403928 4.727779 3.809470 4.770807 4.657942 29 C 4.715024 5.087900 4.353907 5.125970 5.096591 30 C 4.383793 4.399082 3.851565 4.424419 4.637556 31 C 3.688593 3.113798 2.564737 3.127534 3.617182 32 H 3.130947 4.457736 5.221280 6.632456 7.638495 33 H 1.081084 2.861280 3.589944 4.875655 5.919120 34 H 4.381076 2.658091 1.923805 2.480358 3.077309 35 H 4.916036 2.739053 2.169165 1.093557 2.154789 36 H 8.130260 5.747210 5.878397 4.951789 5.672671 37 H 8.615761 6.563358 6.822466 6.313260 7.047947 38 H 10.091260 8.353765 8.560450 8.276654 8.864352 39 H 8.625381 7.299645 6.944820 7.075910 7.213840 40 H 6.849634 5.155477 4.630777 4.613399 4.789703 41 H 4.018555 3.824975 2.724823 3.863038 3.818561 42 H 5.547994 6.136044 5.437770 6.176810 6.060450 43 H 5.032428 5.080069 4.700885 5.099366 5.350146 44 H 2.725447 1.091295 2.189207 2.816852 4.227865 45 H 3.301903 1.091380 2.177689 2.730016 4.176173 46 H 6.076296 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880665 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299706 6.767791 27 C 4.873460 7.239190 6.556103 10.533275 7.373752 28 C 6.128308 8.532099 7.909043 11.868537 8.753719 29 C 6.579228 8.992131 8.556428 12.919283 9.552183 30 C 5.874461 8.221718 7.968681 12.739380 9.100330 31 C 4.532894 6.859825 6.616178 11.498360 7.771877 32 H 6.759460 7.926024 7.041820 8.887152 7.135270 33 H 5.733876 7.630303 7.224155 11.294899 8.086356 34 H 2.436318 4.187174 3.172121 7.107401 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583558 2.162950 38 H 6.867240 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890204 7.135927 6.276848 9.768495 6.907811 42 H 7.643535 10.058873 9.632879 13.936939 10.622501 43 H 6.519901 8.782625 8.670869 13.633832 9.877282 44 H 3.386226 5.145633 5.014331 9.892373 6.135871 45 H 2.552526 3.923286 3.538365 8.138938 4.486233 46 H 2.767248 4.799249 4.189988 8.574627 5.085814 47 H 2.690991 4.482875 4.394824 9.432150 5.580344 48 H 3.436270 5.707382 5.404079 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930656 6.719313 27 C 8.705466 9.614342 9.370978 8.149448 7.063849 28 C 10.088786 10.997925 10.730235 9.486765 8.425425 29 C 10.851019 11.859843 11.718466 10.529485 9.386768 30 C 10.333762 11.442485 11.463916 10.369440 9.137860 31 C 8.979629 10.112094 10.194819 9.152681 7.889553 32 H 7.905797 8.355909 8.091654 7.332407 6.823933 33 H 9.102250 10.066484 10.126395 9.223660 8.166962 34 H 5.112889 6.007115 5.854241 4.737404 3.545486 35 H 6.804307 8.074510 8.404142 7.546731 6.171444 36 H 2.932484 4.252816 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051272 8.676755 7.403519 6.419213 42 H 11.928308 12.926133 12.755878 11.546292 10.425413 43 H 11.064424 12.225355 12.329758 11.281033 10.016774 44 H 7.100242 8.259301 8.573403 7.796353 6.559618 45 H 5.426210 6.528711 6.830076 6.111425 4.920045 46 H 6.442877 7.429722 7.308383 6.150472 4.920321 47 H 6.778484 7.934062 8.088426 7.122531 5.810874 48 H 7.832887 8.935623 8.935810 7.822514 6.540397 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645141 5.637834 6.466864 7.232468 7.238931 33 H 3.156604 3.668823 4.082591 4.086013 3.621147 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104271 36 H 7.302354 8.315328 9.603055 10.032399 9.217269 37 H 8.342477 9.148847 10.519218 11.167781 10.526098 38 H 10.060717 10.637997 12.023836 12.856386 12.392938 39 H 8.154356 8.188481 9.471593 10.606719 10.588460 40 H 5.900464 6.128597 7.467391 8.477618 8.320638 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739524 3.988562 4.927998 4.985119 4.051191 45 H 3.462574 4.491586 5.717454 6.140465 5.434903 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960342 5.406269 48 H 2.666759 3.192206 3.928295 4.235703 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495179 0.000000 33 H 3.120136 4.161998 0.000000 34 H 4.435995 5.005960 4.958720 0.000000 35 H 2.832798 7.123844 4.789521 3.483055 0.000000 36 H 7.857478 8.727976 8.554359 5.229402 5.206397 37 H 9.148619 8.359645 9.279023 5.640855 6.817416 38 H 11.046504 9.108805 10.906909 7.030398 8.943288 39 H 9.448897 7.389548 9.498245 5.025219 8.085039 40 H 7.131755 6.464397 7.579267 2.761438 5.629921 41 H 3.369445 5.293511 4.221841 3.170550 4.522596 42 H 3.390731 8.017093 4.853212 6.933335 6.064456 43 H 2.136241 8.028741 4.130996 6.557886 4.576313 44 H 2.806419 5.154478 2.687443 3.641701 2.564517 45 H 4.106434 4.594263 3.791864 2.555334 3.019861 46 H 4.248284 7.414988 6.252109 2.655728 3.062789 47 H 4.428775 8.594209 6.840469 3.887190 2.514401 48 H 3.065553 7.890629 5.742568 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313412 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212961 8.811202 10.096620 7.340875 5.439267 42 H 11.095207 12.250928 13.927997 11.582116 9.495997 43 H 9.728923 11.173587 13.144602 11.552262 9.241161 44 H 6.036963 7.111126 9.066914 8.311494 6.116868 45 H 4.829002 5.526259 7.347018 6.683743 4.608250 46 H 5.810308 6.879190 8.455285 6.376666 4.040560 47 H 5.373037 6.965498 8.863763 7.540651 5.153435 48 H 6.703479 8.112982 9.925166 8.087681 5.702439 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473492 5.985219 4.530354 0.000000 45 H 4.567437 7.199674 6.085392 1.772528 0.000000 46 H 3.495124 6.394538 6.057684 4.767562 4.406541 47 H 4.897050 6.874101 5.985669 4.912791 4.822186 48 H 3.556631 5.132392 4.544116 4.416970 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587321379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3144 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2849 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000087 -0.000000116 -0.000000101 2 9 0.000000148 0.000000586 0.000000345 3 9 0.000000218 0.000000891 0.000000242 4 8 -0.000000052 0.000000159 0.000000048 5 7 0.000000005 -0.000000077 0.000000604 6 7 0.000000125 -0.000000258 0.000000477 7 7 0.000000200 0.000000061 0.000000805 8 7 -0.000000025 -0.000000180 -0.000000263 9 7 -0.000000394 -0.000001312 -0.000000615 10 6 0.000000050 -0.000000065 0.000000583 11 6 0.000000290 0.000000237 0.000000732 12 6 0.000000218 0.000000098 0.000000268 13 6 0.000000181 0.000000183 0.000000196 14 6 0.000000050 0.000000175 -0.000000078 15 6 -0.000000034 0.000000476 -0.000000333 16 6 -0.000000038 0.000000096 -0.000000213 17 6 -0.000000146 -0.000000319 -0.000000405 18 6 -0.000000222 -0.000000390 -0.000000145 19 6 -0.000000425 -0.000001086 -0.000000663 20 6 -0.000000233 -0.000000525 -0.000000388 21 6 -0.000000240 -0.000000786 -0.000000426 22 6 -0.000000275 -0.000001009 -0.000000477 23 6 -0.000000315 -0.000000955 -0.000000436 24 6 -0.000000268 -0.000000699 -0.000000484 25 6 -0.000000186 -0.000000546 -0.000000428 26 6 0.000000180 0.000000500 0.000000144 27 6 0.000000189 0.000000568 0.000000126 28 6 0.000000184 0.000000858 0.000000180 29 6 0.000000315 0.000000932 0.000000368 30 6 0.000000270 0.000000868 0.000000391 31 6 0.000000209 0.000000645 0.000000190 32 1 0.000000088 -0.000000288 0.000000702 33 1 0.000000237 0.000000339 0.000000764 34 1 -0.000000044 0.000000030 -0.000000125 35 1 0.000000104 0.000000363 -0.000000010 36 1 -0.000000175 -0.000000499 -0.000000373 37 1 -0.000000257 -0.000000828 -0.000000361 38 1 -0.000000356 -0.000001160 -0.000000492 39 1 -0.000000261 -0.000000676 -0.000000522 40 1 -0.000000160 -0.000000338 -0.000000414 41 1 0.000000101 0.000000481 0.000000106 42 1 0.000000333 0.000001134 0.000000419 43 1 0.000000304 0.000000982 0.000000451 44 1 0.000000115 0.000000139 0.000000425 45 1 0.000000010 -0.000000042 0.000000289 46 1 0.000000013 0.000000353 -0.000000378 47 1 -0.000000006 0.000000413 -0.000000461 48 1 0.000000063 0.000000588 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001312 RMS 0.000000445 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 0.000000032 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= -1.27D-11 DEPred=-8.85D-12 R= 1.44D+00 Trust test= 1.44D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.43610201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368377D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 -0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 0.00000 0.00000 -0.00000 -0.00000 0.03942 D14 -1.56876 0.00000 0.00000 0.00002 0.00002 -1.56873 D15 2.56796 0.00000 0.00000 0.00003 0.00003 2.56799 D16 0.52848 0.00000 0.00000 0.00003 0.00003 0.52851 D17 1.53700 0.00000 0.00000 0.00003 0.00003 1.53703 D18 -0.60947 0.00000 0.00000 0.00003 0.00003 -0.60944 D19 -2.64895 0.00000 0.00000 0.00003 0.00003 -2.64892 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12401 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 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0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000016 0.000004 NO Predicted change in Energy=-7.485073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977248 6.694371 2 9 0 -2.005371 10.811609 2.790469 3 9 0 2.380431 9.362865 -0.051220 4 8 0 1.084755 8.431524 4.468646 5 7 0 1.112910 11.206999 5.095350 6 7 0 2.111541 10.935093 5.962627 7 7 0 2.702780 12.624643 4.577910 8 7 0 -0.487057 7.380676 6.491407 9 7 0 3.763371 4.203124 11.978401 10 6 0 3.037987 11.809905 5.611580 11 6 0 1.483544 12.211769 4.279370 12 6 0 -0.111171 10.438708 5.109427 13 6 0 -0.054416 9.196617 4.176825 14 6 0 -1.350908 8.340587 4.375886 15 6 0 -1.363109 7.114365 3.453560 16 6 0 -1.472199 7.893353 5.806945 17 6 0 -2.182726 7.278564 8.051756 18 6 0 -0.862548 7.032623 7.771373 19 6 0 2.980395 4.686039 11.266894 20 6 0 0.125101 6.437944 8.682747 21 6 0 -0.109190 6.369114 10.064295 22 6 0 0.820806 5.793647 10.914438 23 6 0 2.016783 5.278595 10.393132 24 6 0 2.266419 5.349690 9.015738 25 6 0 1.326843 5.924531 8.174060 26 6 0 0.065212 9.648514 2.725258 27 6 0 1.182090 9.293445 1.967006 28 6 0 1.293245 9.720937 0.652487 29 6 0 0.324972 10.502242 0.040652 30 6 0 -0.793881 10.863900 0.784493 31 6 0 -0.902675 10.436145 2.097905 32 1 0 3.987985 11.865133 6.126109 33 1 0 0.841851 12.607248 3.504406 34 1 0 0.914044 7.995898 5.326337 35 1 0 -2.211643 8.972415 4.139677 36 1 0 -2.732902 7.070631 8.958190 37 1 0 -1.018914 6.784551 10.485368 38 1 0 0.632221 5.747674 11.981607 39 1 0 3.191814 4.952203 8.612753 40 1 0 1.515711 5.973328 7.107560 41 1 0 1.958476 8.684675 2.413068 42 1 0 0.446206 10.817717 -0.989485 43 1 0 -1.583704 11.472976 0.358737 44 1 0 -0.939513 11.090517 4.826726 45 1 0 -0.259659 10.114526 6.140915 46 1 0 -0.479552 6.497708 3.633354 47 1 0 -2.255038 6.509368 3.635958 48 1 0 -1.366248 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246170 4.793262 0.000000 5 N 5.441770 3.897754 5.612006 2.845489 0.000000 6 N 5.920285 5.198731 6.221780 3.090975 1.350321 7 N 7.628562 5.352450 5.672032 4.495797 2.192064 8 N 2.556261 5.270060 7.413335 2.768833 4.376028 9 N 9.350309 12.703092 13.162341 9.025008 10.171312 10 C 7.203520 5.864360 6.203844 4.066310 2.082285 11 C 6.599080 4.043489 5.260671 3.805931 1.346386 12 C 4.088020 3.017385 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879388 2.439124 3.847641 15 C 3.716403 3.810748 5.599404 2.959281 5.057252 16 C 1.738193 4.230794 7.163820 2.935759 4.262559 17 C 1.715142 6.339953 9.530211 4.984418 5.918966 18 C 2.543650 6.355799 8.782932 4.081288 5.337503 19 C 8.190297 11.585778 12.261009 7.989886 9.170516 20 C 3.983503 7.641125 9.482818 4.759615 6.048890 21 C 4.700519 8.731541 10.839022 6.081967 7.041951 22 C 6.074956 9.958218 11.636898 6.969670 7.953080 23 C 6.765799 10.227045 11.220427 6.775630 8.001840 24 C 6.297189 9.318516 9.916063 5.618726 7.141995 25 C 4.981781 7.998139 8.977049 4.480369 6.117899 26 C 5.265522 2.375786 3.626384 2.357951 3.023885 27 C 6.424482 3.625302 2.348207 2.647751 3.667834 28 C 7.594248 4.079387 1.343648 4.033501 4.688276 29 C 7.840136 3.617692 2.351920 4.946946 5.164058 30 C 6.926088 2.344009 3.609401 4.797782 4.726210 31 C 5.605756 1.355196 4.068102 3.686298 3.693437 32 H 7.985902 6.939504 6.856017 4.792244 3.124365 33 H 6.789738 3.441032 5.053288 4.292486 2.136650 34 H 4.112714 4.783497 5.739078 0.977009 3.225534 35 H 2.843150 2.290316 6.229223 3.356639 4.118171 36 H 2.449579 7.250173 10.609900 6.048350 6.842613 37 H 4.424841 8.740810 11.367626 6.583227 7.290748 38 H 6.772131 10.820228 12.685218 7.990770 8.800899 39 H 7.122529 9.759219 9.755855 5.806806 7.471040 40 H 4.925249 7.378635 7.967737 3.632123 5.621614 41 H 6.562393 4.514240 2.590502 2.247860 3.777795 42 H 8.873688 4.505365 2.595797 5.991065 6.133616 43 H 7.366598 2.555098 4.509434 5.767361 5.456919 44 H 4.157021 2.315208 6.148265 3.360971 2.073202 45 H 3.491425 3.841735 6.773301 2.726981 2.042217 46 H 4.211114 4.652776 5.474003 2.623817 5.181775 47 H 3.465805 4.391636 6.574595 3.942368 5.961597 48 H 4.611162 3.471377 4.882542 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434659 6.429287 0.000000 9 N 9.178098 11.261177 7.633483 0.000000 10 C 1.321678 1.358174 5.728709 9.946140 0.000000 11 C 2.204004 1.321411 5.667084 11.340682 2.086281 12 C 2.432036 3.602658 3.376791 10.053725 3.471245 13 C 3.301933 4.417506 2.973569 10.018736 4.295434 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939653 3.172839 10.364798 6.787841 16 C 4.703150 6.428537 1.304543 8.894709 5.976565 17 C 6.014599 8.032206 2.306601 7.760988 7.330986 18 C 5.229344 7.360737 1.378566 6.863255 6.534623 19 C 8.242623 10.384653 6.487646 1.162970 9.095898 20 C 5.618661 7.859349 2.462813 5.393771 6.839220 21 C 6.527135 8.782895 3.732501 4.832395 7.702831 22 C 7.254026 9.505573 4.877742 3.510052 8.320550 23 C 7.185703 9.394244 5.090325 2.592351 8.158683 24 C 6.367276 8.532859 4.251915 3.511815 7.342887 25 C 5.532804 7.727678 2.870872 4.834555 6.643188 26 C 4.040211 4.387075 4.430798 11.355585 4.673313 27 C 4.418583 4.497355 5.187961 11.523992 4.802067 28 C 5.508300 5.082051 6.537530 12.838384 5.656900 29 C 6.200723 5.544841 7.212198 13.928794 6.332904 30 C 5.937981 5.451318 6.692971 13.799929 6.235296 31 C 4.926512 4.892776 5.367634 12.579616 5.455451 32 H 2.100652 2.150704 6.345848 9.643969 1.081798 33 H 3.232811 2.148434 6.164838 12.287114 3.146260 34 H 3.236933 5.018466 1.923270 8.170297 4.374831 35 H 5.085782 6.138597 3.322419 10.949544 6.146257 36 H 6.883030 8.920793 3.350368 7.716594 8.183134 37 H 6.890714 9.102513 4.073077 5.635881 8.091133 38 H 8.082439 10.314778 5.836246 3.491381 9.116776 39 H 6.632129 8.682480 4.892001 3.495051 7.487241 40 H 5.126890 7.214448 2.524153 5.648954 6.214573 41 H 4.205613 4.556740 4.930912 10.716228 4.600314 42 H 7.149753 6.273196 8.285408 14.930589 7.160714 43 H 6.734072 6.123863 7.453804 14.712530 7.004706 44 H 3.259350 3.960019 4.091308 10.986344 4.117526 45 H 2.515494 4.185657 2.765590 9.230692 3.745528 46 H 5.641778 6.968411 2.991347 9.638844 6.671274 47 H 6.638332 7.928671 3.469658 10.542123 7.746928 48 H 6.090844 6.953592 4.180229 11.327962 6.995634 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386292 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211723 4.789065 4.819100 3.915589 4.673557 18 C 6.672464 4.387702 4.272788 3.671321 4.347499 19 C 10.377989 8.975822 8.934454 8.921990 9.263422 20 C 7.387296 5.369408 5.286382 4.934339 5.478750 21 C 8.374889 6.411888 6.531468 6.147078 6.769751 22 C 9.255033 7.492885 7.598793 7.345469 7.885334 23 C 9.259121 7.685863 7.634346 7.544826 7.934191 24 C 8.374617 6.841806 6.603046 6.599906 6.872073 25 C 7.397467 5.642486 5.347178 5.237729 5.561894 26 C 3.316203 2.517892 1.524982 2.537842 2.998739 27 C 3.735574 3.585939 2.534092 3.623081 3.665551 28 C 4.403946 4.727779 3.809470 4.770808 4.657944 29 C 4.715029 5.087901 4.353908 5.125970 5.096593 30 C 4.383787 4.399084 3.851565 4.424419 4.637558 31 C 3.688587 3.113800 2.564738 3.127534 3.617184 32 H 3.130946 4.457736 5.221273 6.632456 7.638489 33 H 1.081084 2.861278 3.589964 4.875660 5.919138 34 H 4.381100 2.658089 1.923804 2.480358 3.077307 35 H 4.916029 2.739053 2.169165 1.093557 2.154789 36 H 8.130257 5.747207 5.878398 4.951789 5.672671 37 H 8.615764 6.563352 6.822465 6.313259 7.047948 38 H 10.091269 8.353758 8.560450 8.276653 8.864354 39 H 8.625410 7.299640 6.944820 7.075911 7.213844 40 H 6.849659 5.155472 4.630778 4.613400 4.789706 41 H 4.018586 3.824974 2.724823 3.863039 3.818563 42 H 5.547998 6.136045 5.437770 6.176811 6.060453 43 H 5.032413 5.080071 4.700885 5.099366 5.350148 44 H 2.725438 1.091295 2.189206 2.816845 4.227860 45 H 3.301899 1.091380 2.177689 2.730020 4.176175 46 H 6.076312 4.224450 2.785716 2.169520 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880676 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873462 7.239193 6.556106 10.533281 7.373756 28 C 6.128310 8.532101 7.909046 11.868543 8.753724 29 C 6.579229 8.992132 8.556430 12.919287 9.552186 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759476 7.926058 7.041854 8.887198 7.135310 33 H 5.733875 7.630290 7.224155 11.294916 8.086362 34 H 2.436320 4.187178 3.172124 7.107403 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135931 6.276853 9.768502 6.907817 42 H 7.643536 10.058873 9.632881 13.936944 10.622504 43 H 6.519900 8.782622 8.670869 13.633832 9.877282 44 H 3.386214 5.145618 5.014316 9.892360 6.135856 45 H 2.552528 3.923287 3.538359 8.138923 4.486223 46 H 2.767249 4.799252 4.189991 8.574632 5.085818 47 H 2.690992 4.482875 4.394825 9.432151 5.580344 48 H 3.436270 5.707382 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038867 7.930659 6.719316 27 C 8.705469 9.614346 9.370983 8.149454 7.063855 28 C 10.088789 10.997929 10.730241 9.486772 8.425431 29 C 10.851021 11.859845 11.718470 10.529491 9.386772 30 C 10.333761 11.442485 11.463918 10.369443 9.137862 31 C 8.979628 10.112093 10.194820 9.152683 7.889554 32 H 7.905844 8.355959 8.091699 7.332444 6.823967 33 H 9.102249 10.066488 10.126409 9.223683 8.166982 34 H 5.112893 6.007118 5.854244 4.737406 3.545488 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275410 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051278 8.676762 7.403527 6.419220 42 H 11.928310 12.926136 12.755883 11.546298 10.425418 43 H 11.064422 12.225353 12.329758 11.281035 10.016775 44 H 7.100226 8.259285 8.573389 7.796340 6.559605 45 H 5.426201 6.528700 6.830063 6.111411 4.920033 46 H 6.442880 7.429726 7.308387 6.150477 4.920326 47 H 6.778485 7.934063 8.088428 7.122532 5.810875 48 H 7.832889 8.935626 8.935813 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645116 5.637798 6.466818 7.232421 7.238893 33 H 3.156635 3.668876 4.082645 4.086050 3.621162 34 H 3.196446 3.611175 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000503 5.057351 4.104269 36 H 7.302354 8.315330 9.603057 10.032399 9.217267 37 H 8.342477 9.148850 10.519220 11.167781 10.526096 38 H 10.060718 10.638001 12.023840 12.856388 12.392937 39 H 8.154359 8.188488 9.471601 10.606726 10.588465 40 H 5.900467 6.128603 7.467398 8.477624 8.320642 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988567 4.928005 4.985127 4.051199 45 H 3.462575 4.491584 5.717453 6.140466 5.434907 46 H 3.324002 3.654300 4.734721 5.439766 5.222877 47 H 4.008388 4.727613 5.639644 5.960345 5.406272 48 H 2.666762 3.192209 3.928298 4.235707 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495151 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435995 5.005969 4.958749 0.000000 35 H 2.832796 7.123842 4.789511 3.483054 0.000000 36 H 7.857476 8.728015 8.554341 5.229406 5.206396 37 H 9.148616 8.359694 9.279012 5.640858 6.817415 38 H 11.046503 9.108858 10.906907 7.030401 8.943287 39 H 9.448900 7.389580 9.498276 5.025221 8.085039 40 H 7.131758 6.464422 7.579294 2.761439 5.629922 41 H 3.369445 5.293477 4.221901 3.170551 4.522595 42 H 3.390731 8.017041 4.853248 6.933336 6.064454 43 H 2.136240 8.028703 4.130995 6.557886 4.576311 44 H 2.806426 5.154480 2.687427 3.641696 2.564510 45 H 4.106439 4.594271 3.791856 2.555328 3.019870 46 H 4.248284 7.414982 6.252137 2.655725 3.062789 47 H 4.428777 8.594208 6.840481 3.887188 2.514402 48 H 3.065556 7.890616 5.742591 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212965 8.811206 10.096626 7.340883 5.439274 42 H 11.095207 12.250929 13.927999 11.582124 9.496004 43 H 9.728921 11.173583 13.144600 11.552265 9.241164 44 H 6.036947 7.111109 9.066898 8.311484 6.116858 45 H 4.829003 5.526253 7.347008 6.683728 4.608238 46 H 5.810311 6.879192 8.455289 6.376671 4.040564 47 H 5.373038 6.965497 8.863763 7.540653 5.153436 48 H 6.703479 8.112983 9.925168 8.087686 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985228 4.530362 0.000000 45 H 4.567433 7.199675 6.085397 1.772527 0.000000 46 H 3.495125 6.394540 6.057686 4.767557 4.406539 47 H 4.897052 6.874104 5.985672 4.912786 4.822190 48 H 3.556633 5.132396 4.544119 4.416969 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583594303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3558. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3617 3370. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3558. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000038 -0.000000321 2 9 0.000000224 0.000000550 0.000000323 3 9 0.000000268 0.000000880 0.000000193 4 8 0.000000078 0.000000127 0.000000032 5 7 0.000000259 0.000000038 0.000000531 6 7 -0.000000035 0.000000052 0.000000385 7 7 0.000000342 0.000000114 0.000000818 8 7 -0.000000200 -0.000000065 -0.000000252 9 7 -0.000000410 -0.000001293 -0.000000639 10 6 0.000000196 -0.000000286 0.000000828 11 6 -0.000000003 0.000000002 0.000000655 12 6 0.000000055 0.000000103 0.000000357 13 6 -0.000000016 0.000000279 -0.000000000 14 6 -0.000000000 0.000000342 -0.000000096 15 6 0.000000059 0.000000397 -0.000000298 16 6 0.000000048 -0.000000091 -0.000000127 17 6 -0.000000175 -0.000000374 -0.000000219 18 6 -0.000000053 -0.000000340 -0.000000489 19 6 -0.000000515 -0.000001056 -0.000000692 20 6 -0.000000173 -0.000000594 -0.000000370 21 6 -0.000000252 -0.000000820 -0.000000302 22 6 -0.000000193 -0.000001027 -0.000000494 23 6 -0.000000258 -0.000000964 -0.000000516 24 6 -0.000000274 -0.000000727 -0.000000349 25 6 -0.000000156 -0.000000530 -0.000000418 26 6 0.000000097 0.000000497 0.000000201 27 6 0.000000086 0.000000611 0.000000233 28 6 0.000000254 0.000000764 0.000000321 29 6 0.000000255 0.000000982 0.000000309 30 6 0.000000234 0.000000885 0.000000381 31 6 0.000000266 0.000000591 0.000000400 32 1 0.000000134 -0.000000232 0.000000735 33 1 0.000000233 0.000000335 0.000000681 34 1 0.000000019 -0.000000021 -0.000000053 35 1 0.000000040 0.000000314 -0.000000019 36 1 -0.000000205 -0.000000491 -0.000000345 37 1 -0.000000268 -0.000000824 -0.000000356 38 1 -0.000000360 -0.000001157 -0.000000504 39 1 -0.000000297 -0.000000659 -0.000000535 40 1 -0.000000181 -0.000000337 -0.000000407 41 1 0.000000131 0.000000468 0.000000059 42 1 0.000000325 0.000001137 0.000000392 43 1 0.000000305 0.000000981 0.000000446 44 1 0.000000130 0.000000189 0.000000393 45 1 0.000000056 -0.000000136 0.000000206 46 1 -0.000000049 0.000000358 -0.000000398 47 1 -0.000000025 0.000000439 -0.000000442 48 1 0.000000067 0.000000623 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000446 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 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= -4.59D-11 DEPred=-7.49D-12 R= 6.14D+00 Trust test= 6.14D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.69192853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85702 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 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0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.367586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977253 6.694373 2 9 0 -2.005380 10.811604 2.790460 3 9 0 2.380428 9.362862 -0.051220 4 8 0 1.084752 8.431538 4.468651 5 7 0 1.112906 11.206999 5.095358 6 7 0 2.111504 10.935111 5.962678 7 7 0 2.702809 12.624609 4.577927 8 7 0 -0.487056 7.380682 6.491406 9 7 0 3.763380 4.203121 11.978388 10 6 0 3.037972 11.809900 5.611635 11 6 0 1.483579 12.211738 4.279358 12 6 0 -0.111184 10.438719 5.109419 13 6 0 -0.054423 9.196625 4.176823 14 6 0 -1.350911 8.340591 4.375885 15 6 0 -1.363109 7.114368 3.453562 16 6 0 -1.472200 7.893357 5.806945 17 6 0 -2.182723 7.278569 8.051758 18 6 0 -0.862545 7.032629 7.771372 19 6 0 2.980403 4.686038 11.266882 20 6 0 0.125106 6.437948 8.682743 21 6 0 -0.109182 6.369117 10.064292 22 6 0 0.820816 5.793649 10.914433 23 6 0 2.016790 5.278596 10.393123 24 6 0 2.266424 5.349691 9.015729 25 6 0 1.326846 5.924534 8.174053 26 6 0 0.065207 9.648516 2.725255 27 6 0 1.182085 9.293446 1.967006 28 6 0 1.293241 9.720934 0.652485 29 6 0 0.324967 10.502234 0.040647 30 6 0 -0.793888 10.863892 0.784485 31 6 0 -0.902682 10.436141 2.097899 32 1 0 3.987953 11.865135 6.126195 33 1 0 0.841918 12.607199 3.504358 34 1 0 0.914040 7.995911 5.326341 35 1 0 -2.211649 8.972415 4.139676 36 1 0 -2.732897 7.070635 8.958193 37 1 0 -1.018905 6.784555 10.485368 38 1 0 0.632233 5.747675 11.981602 39 1 0 3.191816 4.952204 8.612742 40 1 0 1.515711 5.973332 7.107554 41 1 0 1.958473 8.684679 2.413070 42 1 0 0.446200 10.817706 -0.989492 43 1 0 -1.583712 11.472965 0.358726 44 1 0 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6.339956 9.530208 4.984414 5.918955 18 C 2.543650 6.355801 8.782926 4.081284 5.337492 19 C 8.190297 11.585782 12.260999 7.989882 9.170507 20 C 3.983503 7.641128 9.482811 4.759611 6.048879 21 C 4.700520 8.731546 10.839015 6.081962 7.041940 22 C 6.074957 9.958222 11.636890 6.969665 7.953069 23 C 6.765799 10.227049 11.220417 6.775627 8.001831 24 C 6.297189 9.318518 9.916052 5.618723 7.141987 25 C 4.981781 7.998141 8.977040 4.480367 6.117889 26 C 5.265521 2.375785 3.626384 2.357951 3.023894 27 C 6.424481 3.625302 2.348207 2.647751 3.667841 28 C 7.594247 4.079387 1.343648 4.033501 4.688287 29 C 7.840136 3.617692 2.351920 4.946946 5.164073 30 C 6.926089 2.344010 3.609401 4.797782 4.726226 31 C 5.605757 1.355195 4.068102 3.686298 3.693451 32 H 7.985866 6.939531 6.856089 4.792245 3.124366 33 H 6.789762 3.441063 5.053204 4.292432 2.136650 34 H 4.112709 4.783496 5.739078 0.977009 3.225521 35 H 2.843150 2.290316 6.229224 3.356640 4.118174 36 H 2.449580 7.250176 10.609897 6.048346 6.842602 37 H 4.424843 8.740816 11.367621 6.583222 7.290737 38 H 6.772132 10.820234 12.685210 7.990765 8.800888 39 H 7.122528 9.759220 9.755843 5.806805 7.471032 40 H 4.925248 7.378635 7.967728 3.632122 5.621606 41 H 6.562391 4.514240 2.590502 2.247862 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133632 43 H 7.366600 2.555099 4.509434 5.767361 5.456937 44 H 4.157040 2.315201 6.148254 3.360971 2.073204 45 H 3.491412 3.841722 6.773305 2.726987 2.042216 46 H 4.211113 4.652773 5.474000 2.623823 5.181772 47 H 3.465806 4.391631 6.574591 3.942372 5.961595 48 H 4.611163 3.471372 4.882538 3.359590 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434640 6.429263 0.000000 9 N 9.178079 11.261131 7.633483 0.000000 10 C 1.321677 1.358174 5.728682 9.946097 0.000000 11 C 2.204004 1.321411 5.667069 11.340657 2.086282 12 C 2.432035 3.602659 3.376798 10.053738 3.471245 13 C 3.301946 4.417498 2.973569 10.018737 4.295439 14 C 4.608445 5.901379 2.478528 10.053490 5.729353 15 C 5.741662 6.939643 3.172836 10.364791 6.787844 16 C 4.703132 6.428525 1.304543 8.894709 5.976546 17 C 6.014560 8.032190 2.306601 7.760988 7.330949 18 C 5.229312 7.360712 1.378566 6.863255 6.534586 19 C 8.242602 10.384609 6.487646 1.162970 9.095854 20 C 5.618630 7.859316 2.462813 5.393770 6.839179 21 C 6.527096 8.782863 3.732501 4.832394 7.702783 22 C 7.253991 9.505536 4.877742 3.510052 8.320501 23 C 7.185679 9.394202 5.090325 2.592351 8.158639 24 C 6.367262 8.532816 4.251915 3.511815 7.342850 25 C 5.532788 7.727639 2.870872 4.834555 6.643153 26 C 4.040243 4.387080 4.430797 11.355583 4.673340 27 C 4.418629 4.497350 5.187957 11.523986 4.802102 28 C 5.508351 5.082057 6.537526 12.838377 5.656946 29 C 6.200770 5.544864 7.212196 13.928789 6.332953 30 C 5.938018 5.451350 6.692970 13.799928 6.235340 31 C 4.926541 4.892801 5.367633 12.579616 5.455484 32 H 2.100653 2.150704 6.345818 9.643912 1.081798 33 H 3.232811 2.148434 6.164828 12.287092 3.146260 34 H 3.236934 5.018432 1.923266 8.170295 4.374814 35 H 5.085780 6.138606 3.322419 10.949545 6.146260 36 H 6.882987 8.920777 3.350368 7.716594 8.183093 37 H 6.890668 9.102486 4.073078 5.635881 8.091083 38 H 8.082399 10.314742 5.836246 3.491380 9.116723 39 H 6.632125 8.682434 4.892001 3.495051 7.487210 40 H 5.126885 7.214409 2.524152 5.648954 6.214546 41 H 4.205660 4.556719 4.930907 10.716219 4.600342 42 H 7.149803 6.273223 8.285405 14.930583 7.160768 43 H 6.734106 6.123904 7.453804 14.712530 7.004751 44 H 3.259343 3.960027 4.091327 10.986367 4.117526 45 H 2.515481 4.185657 2.765600 9.230718 3.745520 46 H 5.641792 6.968393 2.991343 9.638835 6.671275 47 H 6.638335 7.928663 3.469657 10.542117 7.746927 48 H 6.090861 6.953588 4.180227 11.327955 6.995645 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386277 1.554270 0.000000 14 C 4.798899 2.545022 1.566302 0.000000 15 C 5.896504 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969474 2.523072 1.504214 2.481358 17 C 7.211721 4.789069 4.819099 3.915589 4.673557 18 C 6.672453 4.387709 4.272788 3.671321 4.347497 19 C 10.377964 8.975835 8.934456 8.921989 9.263416 20 C 7.387280 5.369418 5.286383 4.934339 5.478747 21 C 8.374878 6.411898 6.531469 6.147078 6.769748 22 C 9.255017 7.492896 7.598794 7.345469 7.885330 23 C 9.259098 7.685875 7.634347 7.544825 7.934185 24 C 8.374589 6.841819 6.603047 6.599905 6.872067 25 C 7.397442 5.642497 5.347179 5.237728 5.561888 26 C 3.316192 2.517891 1.524981 2.537841 2.998737 27 C 3.735546 3.585939 2.534092 3.623080 3.665549 28 C 4.403924 4.727779 3.809470 4.770807 4.657941 29 C 4.715025 5.087899 4.353907 5.125969 5.096590 30 C 4.383798 4.399081 3.851564 4.424418 4.637555 31 C 3.688597 3.113797 2.564736 3.127533 3.617181 32 H 3.130947 4.457736 5.221283 6.632455 7.638496 33 H 1.081084 2.861281 3.589937 4.875654 5.919115 34 H 4.381067 2.658092 1.923805 2.480358 3.077309 35 H 4.916039 2.739052 2.169165 1.093557 2.154789 36 H 8.130259 5.747211 5.878397 4.951789 5.672671 37 H 8.615759 6.563360 6.822466 6.313260 7.047947 38 H 10.091257 8.353769 8.560451 8.276654 8.864350 39 H 8.625377 7.299653 6.944822 7.075909 7.213837 40 H 6.849630 5.155483 4.630779 4.613399 4.789700 41 H 4.018544 3.824975 2.724824 3.863038 3.818561 42 H 5.547996 6.136043 5.437770 6.176810 6.060449 43 H 5.032436 5.080068 4.700884 5.099365 5.350144 44 H 2.725450 1.091295 2.189207 2.816855 4.227866 45 H 3.301904 1.091380 2.177689 2.730014 4.176172 46 H 6.076290 4.224452 2.785718 2.169520 1.092366 47 H 6.848958 4.712429 3.515193 2.172167 1.093082 48 H 5.880663 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161024 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759069 10.299707 6.767791 27 C 4.873460 7.239190 6.556102 10.533274 7.373751 28 C 6.128308 8.532099 7.909042 11.868535 8.753719 29 C 6.579228 8.992131 8.556428 12.919282 9.552183 30 C 5.874460 8.221718 7.968681 12.739380 9.100330 31 C 4.532894 6.859825 6.616178 11.498361 7.771877 32 H 6.759453 7.926008 7.041807 8.887140 7.135256 33 H 5.733877 7.630307 7.224156 11.294897 8.086356 34 H 2.436316 4.187172 3.172119 7.107401 3.783530 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583558 2.162950 38 H 6.867240 5.070630 4.648817 2.674285 3.408243 39 H 6.186754 5.883226 4.633996 2.675818 3.408379 40 H 3.782286 4.034052 2.686794 4.593742 2.151946 41 H 4.890204 7.135927 6.276847 9.768494 6.907810 42 H 7.643535 10.058873 9.632879 13.936938 10.622500 43 H 6.519901 8.782625 8.670869 13.633833 9.877282 44 H 3.386231 5.145640 5.014338 9.892383 6.135879 45 H 2.552524 3.923285 3.538368 8.138948 4.486240 46 H 2.767248 4.799249 4.189986 8.574623 5.085812 47 H 2.690991 4.482875 4.394823 9.432145 5.580341 48 H 3.436270 5.707382 5.404079 10.242595 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930657 6.719313 27 C 8.705465 9.614341 9.370977 8.149448 7.063849 28 C 10.088785 10.997924 10.730234 9.486765 8.425424 29 C 10.851019 11.859843 11.718466 10.529485 9.386767 30 C 10.333762 11.442485 11.463916 10.369441 9.137860 31 C 8.979630 10.112094 10.194820 9.152682 7.889553 32 H 7.905778 8.355891 8.091641 7.332399 6.823924 33 H 9.102252 10.066485 10.126393 9.223657 8.166959 34 H 5.112888 6.007114 5.854241 4.737405 3.545486 35 H 6.804308 8.074511 8.404142 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287549 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257011 9.051270 8.676754 7.403519 6.419212 42 H 11.928308 12.926133 12.755878 11.546291 10.425412 43 H 11.064425 12.225355 12.329758 11.281033 10.016774 44 H 7.100251 8.259310 8.573412 7.796362 6.559626 45 H 5.426216 6.528718 6.830086 6.111436 4.920055 46 H 6.442875 7.429719 7.308379 6.150468 4.920318 47 H 6.778483 7.934060 8.088423 7.122527 5.810870 48 H 7.832886 8.935621 8.935807 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645151 5.637848 6.466883 7.232487 7.238947 33 H 3.156595 3.668805 4.082573 4.086003 3.621145 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764376 4.042400 5.000504 5.057352 4.104271 36 H 7.302354 8.315328 9.603055 10.032399 9.217269 37 H 8.342477 9.148847 10.519217 11.167781 10.526099 38 H 10.060717 10.637996 12.023835 12.856386 12.392938 39 H 8.154357 8.188480 9.471592 10.606718 10.588461 40 H 5.900464 6.128597 7.467391 8.477617 8.320638 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988558 4.927993 4.985114 4.051186 45 H 3.462573 4.491587 5.717455 6.140464 5.434901 46 H 3.324000 3.654298 4.734718 5.439763 5.222874 47 H 4.008386 4.727611 5.639641 5.960341 5.406268 48 H 2.666758 3.192206 3.928294 4.235702 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495191 0.000000 33 H 3.120136 4.161998 0.000000 34 H 4.435994 5.005956 4.958710 0.000000 35 H 2.832798 7.123843 4.789525 3.483054 0.000000 36 H 7.857477 8.727958 8.554364 5.229400 5.206397 37 H 9.148619 8.359623 9.279027 5.640852 6.817417 38 H 11.046505 9.108784 10.906910 7.030396 8.943288 39 H 9.448898 7.389544 9.498240 5.025221 8.085039 40 H 7.131755 6.464393 7.579261 2.761440 5.629921 41 H 3.369445 5.293523 4.221820 3.170551 4.522597 42 H 3.390731 8.017114 4.853202 6.933336 6.064456 43 H 2.136241 8.028757 4.131001 6.557885 4.576312 44 H 2.806415 5.154477 2.687448 3.641703 2.564519 45 H 4.106432 4.594261 3.791867 2.555338 3.019856 46 H 4.248282 7.414989 6.252100 2.655729 3.062789 47 H 4.428774 8.594209 6.840466 3.887190 2.514400 48 H 3.065552 7.890634 5.742562 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313412 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305050 0.000000 40 H 4.762311 4.300231 4.958608 2.473383 0.000000 41 H 8.212961 8.811200 10.096619 7.340875 5.439266 42 H 11.095207 12.250928 13.927996 11.582116 9.495996 43 H 9.728923 11.173588 13.144603 11.552262 9.241160 44 H 6.036969 7.111135 9.066924 8.311504 6.116876 45 H 4.829000 5.526262 7.347025 6.683756 4.608261 46 H 5.810308 6.879188 8.455283 6.376661 4.040555 47 H 5.373038 6.965497 8.863761 7.540646 5.153430 48 H 6.703479 8.112981 9.925165 8.087677 5.702436 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473490 5.985214 4.530349 0.000000 45 H 4.567440 7.199673 6.085389 1.772528 0.000000 46 H 3.495124 6.394537 6.057683 4.767564 4.406542 47 H 4.897050 6.874100 5.985667 4.912794 4.822184 48 H 3.556632 5.132391 4.544114 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2588197461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000008 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2206. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3209 1790. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000069 -0.000000152 -0.000000059 2 9 0.000000120 0.000000609 0.000000303 3 9 0.000000185 0.000000901 0.000000271 4 8 -0.000000063 0.000000198 -0.000000014 5 7 -0.000000044 0.000000043 0.000000493 6 7 0.000000225 -0.000000448 0.000000633 7 7 -0.000000010 -0.000000030 0.000000772 8 7 0.000000077 -0.000000260 -0.000000229 9 7 -0.000000369 -0.000001322 -0.000000593 10 6 0.000000041 0.000000039 0.000000511 11 6 0.000000436 0.000000369 0.000000692 12 6 0.000000193 0.000000090 0.000000271 13 6 0.000000222 0.000000153 0.000000255 14 6 0.000000051 0.000000140 -0.000000078 15 6 -0.000000051 0.000000482 -0.000000319 16 6 -0.000000164 0.000000157 -0.000000265 17 6 -0.000000120 -0.000000317 -0.000000462 18 6 -0.000000282 -0.000000388 -0.000000018 19 6 -0.000000398 -0.000001107 -0.000000644 20 6 -0.000000253 -0.000000508 -0.000000397 21 6 -0.000000261 -0.000000770 -0.000000466 22 6 -0.000000340 -0.000000982 -0.000000466 23 6 -0.000000293 -0.000000966 -0.000000405 24 6 -0.000000258 -0.000000694 -0.000000546 25 6 -0.000000217 -0.000000535 -0.000000441 26 6 0.000000234 0.000000485 0.000000178 27 6 0.000000255 0.000000534 0.000000084 28 6 0.000000180 0.000000878 0.000000124 29 6 0.000000314 0.000000919 0.000000410 30 6 0.000000297 0.000000860 0.000000375 31 6 0.000000126 0.000000728 0.000000109 32 1 0.000000090 -0.000000316 0.000000710 33 1 0.000000261 0.000000305 0.000000830 34 1 -0.000000050 0.000000015 -0.000000124 35 1 0.000000112 0.000000362 0.000000000 36 1 -0.000000157 -0.000000491 -0.000000396 37 1 -0.000000243 -0.000000833 -0.000000367 38 1 -0.000000359 -0.000001159 -0.000000478 39 1 -0.000000245 -0.000000679 -0.000000528 40 1 -0.000000154 -0.000000333 -0.000000420 41 1 0.000000102 0.000000469 0.000000130 42 1 0.000000333 0.000001130 0.000000436 43 1 0.000000312 0.000000977 0.000000458 44 1 0.000000132 0.000000126 0.000000441 45 1 0.000000012 -0.000000034 0.000000341 46 1 0.000000031 0.000000350 -0.000000370 47 1 -0.000000003 0.000000411 -0.000000462 48 1 0.000000062 0.000000592 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001322 RMS 0.000000450 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 0.000000059 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= 6.18D-11 DEPred=-1.37D-11 R=-4.52D+00 Trust test=-4.52D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.17326503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.916070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977246 6.694371 2 9 0 -2.005369 10.811611 2.790470 3 9 0 2.380432 9.362866 -0.051218 4 8 0 1.084754 8.431521 4.468646 5 7 0 1.112911 11.206998 5.095349 6 7 0 2.111549 10.935090 5.962617 7 7 0 2.702775 12.624648 4.577905 8 7 0 -0.487057 7.380674 6.491408 9 7 0 3.763370 4.203127 11.978403 10 6 0 3.037990 11.809905 5.611569 11 6 0 1.483538 12.211773 4.279371 12 6 0 -0.111169 10.438705 5.109429 13 6 0 -0.054416 9.196616 4.176826 14 6 0 -1.350908 8.340587 4.375886 15 6 0 -1.363110 7.114365 3.453560 16 6 0 -1.472200 7.893352 5.806945 17 6 0 -2.182728 7.278562 8.051756 18 6 0 -0.862549 7.032622 7.771373 19 6 0 2.980394 4.686041 11.266895 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109192 6.369112 10.064295 22 6 0 0.820805 5.793646 10.914439 23 6 0 2.016782 5.278596 10.393134 24 6 0 2.266420 5.349691 9.015740 25 6 0 1.326843 5.924532 8.174061 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182090 9.293444 1.967007 28 6 0 1.293247 9.720938 0.652488 29 6 0 0.324975 10.502243 0.040654 30 6 0 -0.793879 10.863901 0.784495 31 6 0 -0.902674 10.436146 2.097906 32 1 0 3.987992 11.865131 6.126092 33 1 0 0.841839 12.607255 3.504414 34 1 0 0.914044 7.995895 5.326337 35 1 0 -2.211643 8.972415 4.139678 36 1 0 -2.732904 7.070628 8.958190 37 1 0 -1.018916 6.784548 10.485368 38 1 0 0.632219 5.747672 11.981607 39 1 0 3.191815 4.952206 8.612755 40 1 0 1.515711 5.973330 7.107562 41 1 0 1.958476 8.684674 2.413069 42 1 0 0.446209 10.817720 -0.989483 43 1 0 -1.583700 11.472979 0.358739 44 1 0 -0.939512 11.090514 4.826732 45 1 0 -0.259654 10.114522 6.140918 46 1 0 -0.479553 6.497708 3.633353 47 1 0 -2.255039 6.509368 3.635957 48 1 0 -1.366250 7.421432 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793261 0.000000 5 N 5.441772 3.897752 5.612003 2.845492 0.000000 6 N 5.920293 5.198729 6.221768 3.090973 1.350321 7 N 7.628564 5.352444 5.672028 4.495803 2.192064 8 N 2.556261 5.270061 7.413335 2.768833 4.376030 9 N 9.350309 12.703091 13.162340 9.025007 10.171312 10 C 7.203526 5.864356 6.203833 4.066311 2.082285 11 C 6.599081 4.043483 5.260674 3.805937 1.346386 12 C 4.088022 3.017387 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499595 14 C 2.847954 3.007960 5.879388 2.439124 3.847642 15 C 3.716402 3.810749 5.599405 2.959280 5.057252 16 C 1.738193 4.230795 7.163820 2.935760 4.262560 17 C 1.715142 6.339954 9.530212 4.984419 5.918969 18 C 2.543650 6.355800 8.782932 4.081289 5.337506 19 C 8.190296 11.585777 12.261009 7.989885 9.170516 20 C 3.983503 7.641126 9.482818 4.759615 6.048891 21 C 4.700518 8.731542 10.839022 6.081968 7.041954 22 C 6.074956 9.958218 11.636898 6.969670 7.953082 23 C 6.765799 10.227045 11.220427 6.775630 8.001841 24 C 6.297189 9.318516 9.916062 5.618725 7.141995 25 C 4.981781 7.998139 8.977049 4.480369 6.117899 26 C 5.265522 2.375786 3.626384 2.357951 3.023883 27 C 6.424483 3.625303 2.348207 2.647750 3.667832 28 C 7.594249 4.079387 1.343648 4.033500 4.688273 29 C 7.840137 3.617692 2.351920 4.946945 5.164055 30 C 6.926089 2.344009 3.609401 4.797782 4.726206 31 C 5.605757 1.355196 4.068102 3.686299 3.693434 32 H 7.985910 6.939500 6.856000 4.792243 3.124365 33 H 6.789735 3.441025 5.053301 4.292494 2.136650 34 H 4.112715 4.783498 5.739076 0.977009 3.225537 35 H 2.843151 2.290317 6.229223 3.356639 4.118171 36 H 2.449579 7.250174 10.609900 6.048351 6.842616 37 H 4.424841 8.740811 11.367627 6.583229 7.290752 38 H 6.772131 10.820229 12.685218 7.990771 8.800901 39 H 7.122529 9.759219 9.755854 5.806805 7.471038 40 H 4.925249 7.378635 7.967736 3.632121 5.621613 41 H 6.562393 4.514240 2.590502 2.247859 3.777794 42 H 8.873689 4.505365 2.595797 5.991064 6.133612 43 H 7.366600 2.555098 4.509434 5.767361 5.456916 44 H 4.157019 2.315211 6.148268 3.360971 2.073202 45 H 3.491429 3.841739 6.773299 2.726980 2.042217 46 H 4.211114 4.652776 5.474003 2.623815 5.181775 47 H 3.465804 4.391638 6.574595 3.942367 5.961597 48 H 4.611162 3.471378 4.882543 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434663 6.429291 0.000000 9 N 9.178100 11.261183 7.633483 0.000000 10 C 1.321678 1.358174 5.728714 9.946146 0.000000 11 C 2.204004 1.321411 5.667086 11.340685 2.086281 12 C 2.432036 3.602658 3.376790 10.053720 3.471244 13 C 3.301930 4.417507 2.973569 10.018734 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741651 6.939653 3.172839 10.364799 6.787841 16 C 4.703154 6.428539 1.304543 8.894709 5.976569 17 C 6.014607 8.032211 2.306601 7.760988 7.330994 18 C 5.229350 7.360742 1.378566 6.863255 6.534630 19 C 8.242625 10.384659 6.487646 1.162970 9.095904 20 C 5.618666 7.859355 2.462813 5.393771 6.839228 21 C 6.527143 8.782902 3.732501 4.832395 7.702841 22 C 7.254033 9.505580 4.877742 3.510052 8.320560 23 C 7.185706 9.394251 5.090325 2.592351 8.158690 24 C 6.367277 8.532864 4.251915 3.511815 7.342892 25 C 5.532805 7.727683 2.870872 4.834555 6.643193 26 C 4.040205 4.387072 4.430799 11.355584 4.673307 27 C 4.418574 4.497353 5.187961 11.523991 4.802059 28 C 5.508290 5.082047 6.537530 12.838383 5.656889 29 C 6.200714 5.544834 7.212199 13.928793 6.332892 30 C 5.937974 5.451310 6.692972 13.799928 6.235286 31 C 4.926507 4.892770 5.367634 12.579615 5.455444 32 H 2.100652 2.150704 6.345855 9.643978 1.081798 33 H 3.232811 2.148434 6.164840 12.287116 3.146260 34 H 3.236934 5.018473 1.923271 8.170296 4.374835 35 H 5.085783 6.138595 3.322419 10.949544 6.146256 36 H 6.883040 8.920798 3.350368 7.716594 8.183143 37 H 6.890724 9.102520 4.073077 5.635881 8.091145 38 H 8.082447 10.314786 5.836246 3.491381 9.116786 39 H 6.632126 8.682485 4.892001 3.495050 7.487244 40 H 5.126888 7.214452 2.524153 5.648954 6.214575 41 H 4.205603 4.556741 4.930912 10.716227 4.600307 42 H 7.149743 6.273188 8.285408 14.930588 7.160701 43 H 6.734066 6.123853 7.453805 14.712529 7.004696 44 H 3.259351 3.960018 4.091305 10.986338 4.117526 45 H 2.515496 4.185657 2.765589 9.230686 3.745529 46 H 5.641776 6.968413 2.991348 9.638846 6.671273 47 H 6.638332 7.928672 3.469659 10.542125 7.746928 48 H 6.090841 6.953592 4.180230 11.327964 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673558 18 C 6.672466 4.387701 4.272788 3.671321 4.347500 19 C 10.377992 8.975817 8.934453 8.921989 9.263423 20 C 7.387299 5.369406 5.286382 4.934339 5.478751 21 C 8.374892 6.411886 6.531468 6.147078 6.769752 22 C 9.255036 7.492882 7.598792 7.345469 7.885335 23 C 9.259124 7.685859 7.634345 7.544826 7.934192 24 C 8.374620 6.841802 6.603044 6.599906 6.872074 25 C 7.397470 5.642482 5.347177 5.237729 5.561895 26 C 3.316204 2.517892 1.524982 2.537842 2.998740 27 C 3.735577 3.585939 2.534092 3.623081 3.665552 28 C 4.403947 4.727779 3.809470 4.770808 4.657945 29 C 4.715027 5.087902 4.353908 5.125971 5.096594 30 C 4.383783 4.399085 3.851566 4.424420 4.637559 31 C 3.688583 3.113801 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221271 6.632457 7.638488 33 H 1.081084 2.861278 3.589968 4.875661 5.919141 34 H 4.381106 2.658088 1.923804 2.480358 3.077307 35 H 4.916027 2.739054 2.169165 1.093557 2.154789 36 H 8.130258 5.747207 5.878398 4.951789 5.672671 37 H 8.615767 6.563352 6.822466 6.313259 7.047948 38 H 10.091273 8.353756 8.560449 8.276653 8.864354 39 H 8.625412 7.299635 6.944818 7.075911 7.213846 40 H 6.849662 5.155468 4.630776 4.613400 4.789708 41 H 4.018592 3.824973 2.724822 3.863039 3.818563 42 H 5.547996 6.136045 5.437770 6.176811 6.060454 43 H 5.032408 5.080072 4.700886 5.099367 5.350148 44 H 2.725436 1.091295 2.189206 2.816844 4.227859 45 H 3.301898 1.091380 2.177689 2.730022 4.176177 46 H 6.076315 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712429 3.515193 2.172167 1.093082 48 H 5.880677 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299707 6.767793 27 C 4.873462 7.239193 6.556106 10.533280 7.373756 28 C 6.128310 8.532101 7.909047 11.868542 8.753724 29 C 6.579230 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221718 7.968682 12.739381 9.100331 31 C 4.532894 6.859825 6.616178 11.498360 7.771877 32 H 6.759481 7.926069 7.041863 8.887207 7.135320 33 H 5.733874 7.630288 7.224155 11.294918 8.086363 34 H 2.436320 4.187179 3.172125 7.107403 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782287 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135931 6.276853 9.768501 6.907816 42 H 7.643537 10.058874 9.632882 13.936943 10.622504 43 H 6.519901 8.782623 8.670869 13.633832 9.877282 44 H 3.386211 5.145614 5.014312 9.892353 6.135851 45 H 2.552529 3.923288 3.538358 8.138917 4.486220 46 H 2.767250 4.799252 4.189992 8.574634 5.085820 47 H 2.690992 4.482875 4.394825 9.432152 5.580345 48 H 3.436271 5.707382 5.404082 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930658 6.719315 27 C 8.705470 9.614346 9.370983 8.149453 7.063854 28 C 10.088790 10.997930 10.730241 9.486772 8.425431 29 C 10.851021 11.859845 11.718470 10.529490 9.386772 30 C 10.333762 11.442485 11.463917 10.369443 9.137862 31 C 8.979629 10.112093 10.194819 9.152682 7.889554 32 H 7.905858 8.355972 8.091709 7.332451 6.823973 33 H 9.102249 10.066488 10.126411 9.223686 8.166984 34 H 5.112894 6.007119 5.854244 4.737405 3.545487 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051278 8.676762 7.403526 6.419219 42 H 11.928310 12.926136 12.755883 11.546297 10.425418 43 H 11.064423 12.225353 12.329758 11.281034 10.016775 44 H 7.100221 8.259280 8.573383 7.796335 6.559600 45 H 5.426199 6.528696 6.830058 6.111404 4.920027 46 H 6.442882 7.429728 7.308390 6.150479 4.920328 47 H 6.778485 7.934064 8.088429 7.122534 5.810877 48 H 7.832889 8.935627 8.935815 7.822520 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645108 5.637787 6.466804 7.232407 7.238882 33 H 3.156641 3.668887 4.082656 4.086056 3.621162 34 H 3.196446 3.611174 4.996441 5.879390 5.636559 35 H 2.764374 4.042398 5.000503 5.057351 4.104270 36 H 7.302355 8.315331 9.603057 10.032400 9.217268 37 H 8.342478 9.148850 10.519221 11.167782 10.526097 38 H 10.060718 10.638001 12.023840 12.856388 12.392937 39 H 8.154358 8.188486 9.471600 10.606725 10.588464 40 H 5.900466 6.128602 7.467398 8.477623 8.320642 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988569 4.928008 4.985131 4.051203 45 H 3.462575 4.491583 5.717453 6.140467 5.434909 46 H 3.324001 3.654300 4.734721 5.439766 5.222877 47 H 4.008389 4.727614 5.639645 5.960347 5.406273 48 H 2.666762 3.192210 3.928300 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495143 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435995 5.005972 4.958756 0.000000 35 H 2.832797 7.123841 4.789507 3.483054 0.000000 36 H 7.857477 8.728028 8.554338 5.229407 5.206396 37 H 9.148617 8.359709 9.279011 5.640860 6.817415 38 H 11.046503 9.108874 10.906908 7.030402 8.943286 39 H 9.448899 7.389582 9.498280 5.025219 8.085039 40 H 7.131757 6.464424 7.579297 2.761437 5.629921 41 H 3.369445 5.293466 4.221914 3.170549 4.522595 42 H 3.390731 8.017025 4.853253 6.933335 6.064455 43 H 2.136240 8.028692 4.130992 6.557886 4.576312 44 H 2.806429 5.154480 2.687423 3.641695 2.564508 45 H 4.106441 4.594273 3.791854 2.555326 3.019873 46 H 4.248284 7.414981 6.252141 2.655724 3.062789 47 H 4.428779 8.594207 6.840482 3.887188 2.514403 48 H 3.065557 7.890612 5.742594 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212965 8.811206 10.096626 7.340882 5.439273 42 H 11.095208 12.250929 13.927999 11.582123 9.496003 43 H 9.728922 11.173584 13.144600 11.552264 9.241163 44 H 6.036943 7.111105 9.066893 8.311478 6.116852 45 H 4.829004 5.526252 7.347004 6.683721 4.608231 46 H 5.810311 6.879194 8.455291 6.376674 4.040567 47 H 5.373037 6.965497 8.863764 7.540655 5.153439 48 H 6.703479 8.112983 9.925169 8.087688 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985231 4.530366 0.000000 45 H 4.567430 7.199676 6.085400 1.772527 0.000000 46 H 3.495125 6.394540 6.057686 4.767555 4.406539 47 H 4.897052 6.874106 5.985674 4.912785 4.822191 48 H 3.556634 5.132397 4.544120 4.416969 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583260066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000010 -0.000005 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1111 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2458 1408. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000043 -0.000000010 -0.000000347 2 9 0.000000266 0.000000517 0.000000378 3 9 0.000000275 0.000000877 0.000000183 4 8 0.000000178 0.000000079 0.000000024 5 7 0.000000122 -0.000000076 0.000000512 6 7 -0.000000004 0.000000146 0.000000415 7 7 0.000000483 0.000000028 0.000001042 8 7 -0.000000184 -0.000000036 -0.000000229 9 7 -0.000000477 -0.000001256 -0.000000699 10 6 0.000000294 -0.000000157 0.000000659 11 6 0.000000062 0.000000037 0.000000664 12 6 -0.000000058 0.000000033 0.000000322 13 6 -0.000000067 0.000000333 -0.000000042 14 6 0.000000029 0.000000379 -0.000000131 15 6 0.000000087 0.000000364 -0.000000301 16 6 0.000000036 -0.000000123 -0.000000104 17 6 -0.000000173 -0.000000386 -0.000000182 18 6 -0.000000080 -0.000000335 -0.000000558 19 6 -0.000000263 -0.000001208 -0.000000453 20 6 -0.000000148 -0.000000612 -0.000000350 21 6 -0.000000261 -0.000000816 -0.000000320 22 6 -0.000000318 -0.000000962 -0.000000461 23 6 -0.000000353 -0.000000906 -0.000000615 24 6 -0.000000258 -0.000000719 -0.000000481 25 6 -0.000000190 -0.000000504 -0.000000417 26 6 0.000000002 0.000000519 0.000000209 27 6 0.000000101 0.000000629 0.000000206 28 6 0.000000239 0.000000764 0.000000352 29 6 0.000000246 0.000000982 0.000000312 30 6 0.000000283 0.000000871 0.000000334 31 6 0.000000260 0.000000573 0.000000473 32 1 0.000000087 -0.000000243 0.000000722 33 1 0.000000168 0.000000356 0.000000624 34 1 -0.000000005 -0.000000029 0.000000022 35 1 0.000000004 0.000000336 -0.000000037 36 1 -0.000000199 -0.000000487 -0.000000357 37 1 -0.000000260 -0.000000831 -0.000000349 38 1 -0.000000342 -0.000001170 -0.000000473 39 1 -0.000000268 -0.000000678 -0.000000531 40 1 -0.000000178 -0.000000348 -0.000000401 41 1 0.000000134 0.000000469 0.000000048 42 1 0.000000320 0.000001136 0.000000394 43 1 0.000000299 0.000000982 0.000000452 44 1 0.000000115 0.000000217 0.000000356 45 1 0.000000069 -0.000000184 0.000000204 46 1 -0.000000065 0.000000361 -0.000000403 47 1 -0.000000036 0.000000451 -0.000000430 48 1 0.000000070 0.000000637 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001256 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000064 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= -2.68D-11 DEPred=-1.92D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.65857631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368440D-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 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00001 0.00001 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 -0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56873 -0.00000 0.00000 -0.00003 -0.00003 -1.56876 D15 2.56799 -0.00000 0.00000 -0.00004 -0.00004 2.56796 D16 0.52851 -0.00000 0.00000 -0.00004 -0.00004 0.52848 D17 1.53703 -0.00000 0.00000 -0.00004 -0.00004 1.53699 D18 -0.60944 -0.00000 0.00000 -0.00004 -0.00004 -0.60947 D19 -2.64891 -0.00000 0.00000 -0.00004 -0.00004 -2.64895 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91561 -0.00000 0.00000 -0.00002 -0.00002 0.91559 D31 3.03151 -0.00000 0.00000 -0.00002 -0.00002 3.03149 D32 -1.13778 -0.00000 0.00000 -0.00002 -0.00002 -1.13780 D33 3.04617 -0.00000 0.00000 -0.00002 -0.00002 3.04615 D34 -1.12111 0.00000 0.00000 -0.00002 -0.00002 -1.12113 D35 0.99279 -0.00000 0.00000 -0.00002 -0.00002 0.99276 D36 -1.14973 -0.00000 0.00000 -0.00002 -0.00002 -1.14975 D37 0.96617 -0.00000 0.00000 -0.00002 -0.00002 0.96615 D38 3.08007 -0.00000 0.00000 -0.00002 -0.00002 3.08005 D39 -1.05278 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D40 1.07699 -0.00000 0.00000 -0.00001 -0.00001 1.07699 D41 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D42 3.11901 -0.00000 0.00000 -0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00001 -0.00001 -1.03440 D44 1.02945 -0.00000 0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D47 -1.07753 0.00000 0.00000 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1.34197 -0.00000 0.00000 -0.00000 -0.00000 1.34196 D67 0.30060 -0.00000 0.00000 -0.00001 -0.00001 0.30059 D68 -2.86890 -0.00000 0.00000 -0.00000 -0.00000 -2.86891 D69 -0.01284 0.00000 0.00000 0.00000 0.00000 -0.01284 D70 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D71 3.10298 0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86892 0.00000 0.00000 -0.00000 -0.00000 2.86892 D74 -0.27440 -0.00000 0.00000 -0.00000 -0.00000 -0.27440 D75 -0.28915 -0.00000 0.00000 -0.00000 -0.00000 -0.28915 D76 2.85072 -0.00000 0.00000 -0.00000 -0.00000 2.85072 D77 3.12914 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 -0.00000 0.00000 -0.00000 -0.00000 -0.03177 D79 -0.01076 0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11153 0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D83 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.801331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977254 6.694373 2 9 0 -2.005379 10.811604 2.790462 3 9 0 2.380427 9.362863 -0.051221 4 8 0 1.084753 8.431538 4.468650 5 7 0 1.112906 11.207000 5.095358 6 7 0 2.111506 10.935110 5.962675 7 7 0 2.702808 12.624612 4.577928 8 7 0 -0.487055 7.380681 6.491406 9 7 0 3.763378 4.203120 11.978389 10 6 0 3.037972 11.809901 5.611633 11 6 0 1.483577 12.211741 4.279360 12 6 0 -0.111183 10.438719 5.109419 13 6 0 -0.054422 9.196624 4.176823 14 6 0 -1.350910 8.340590 4.375885 15 6 0 -1.363108 7.114367 3.453561 16 6 0 -1.472199 7.893357 5.806944 17 6 0 -2.182723 7.278570 8.051757 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980402 4.686037 11.266884 20 6 0 0.125106 6.437948 8.682744 21 6 0 -0.109182 6.369119 10.064293 22 6 0 0.820815 5.793651 10.914434 23 6 0 2.016789 5.278595 10.393124 24 6 0 2.266422 5.349689 9.015730 25 6 0 1.326845 5.924532 8.174054 26 6 0 0.065207 9.648515 2.725255 27 6 0 1.182086 9.293446 1.967005 28 6 0 1.293240 9.720934 0.652484 29 6 0 0.324965 10.502234 0.040647 30 6 0 -0.793889 10.863892 0.784486 31 6 0 -0.902682 10.436141 2.097899 32 1 0 3.987954 11.865135 6.126192 33 1 0 0.841914 12.607203 3.504362 34 1 0 0.914041 7.995911 5.326341 35 1 0 -2.211648 8.972414 4.139675 36 1 0 -2.732897 7.070637 8.958193 37 1 0 -1.018904 6.784558 10.485368 38 1 0 0.632233 5.747678 11.981603 39 1 0 3.191814 4.952199 8.612742 40 1 0 1.515709 5.973329 7.107554 41 1 0 1.958473 8.684680 2.413068 42 1 0 0.446199 10.817707 -0.989492 43 1 0 -1.583713 11.472965 0.358728 44 1 0 -0.939517 11.090533 4.826704 45 1 0 -0.259687 10.114541 6.140906 46 1 0 -0.479550 6.497711 3.633357 47 1 0 -2.255036 6.509368 3.635959 48 1 0 -1.366246 7.421431 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246169 4.793264 0.000000 5 N 5.441760 3.897766 5.612016 2.845478 0.000000 6 N 5.920253 5.198743 6.221835 3.090988 1.350321 7 N 7.628554 5.352481 5.672033 4.495766 2.192064 8 N 2.556261 5.270059 7.413331 2.768830 4.376019 9 N 9.350309 12.703095 13.162334 9.025005 10.171305 10 C 7.203493 5.864384 6.203892 4.066302 2.082285 11 C 6.599084 4.043515 5.260644 3.805894 1.346386 12 C 4.088018 3.017380 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881852 1.402940 2.499593 14 C 2.847954 3.007957 5.879386 2.439125 3.847640 15 C 3.716404 3.810745 5.599401 2.959285 5.057250 16 C 1.738193 4.230793 7.163818 2.935758 4.262552 17 C 1.715143 6.339953 9.530209 4.984414 5.918954 18 C 2.543650 6.355799 8.782928 4.081284 5.337492 19 C 8.190297 11.585781 12.261002 7.989883 9.170509 20 C 3.983503 7.641127 9.482813 4.759612 6.048879 21 C 4.700520 8.731543 10.839017 6.081962 7.041939 22 C 6.074957 9.958220 11.636892 6.969665 7.953069 23 C 6.765799 10.227047 11.220420 6.775627 8.001832 24 C 6.297189 9.318517 9.916056 5.618725 7.141989 25 C 4.981781 7.998140 8.977043 4.480368 6.117892 26 C 5.265520 2.375785 3.626384 2.357952 3.023894 27 C 6.424480 3.625302 2.348207 2.647752 3.667842 28 C 7.594247 4.079387 1.343648 4.033502 4.688287 29 C 7.840135 3.617693 2.351920 4.946947 5.164073 30 C 6.926087 2.344010 3.609401 4.797782 4.726226 31 C 5.605755 1.355196 4.068102 3.686298 3.693450 32 H 7.985866 6.939529 6.856088 4.792244 3.124366 33 H 6.789760 3.441062 5.053211 4.292436 2.136650 34 H 4.112709 4.783495 5.739079 0.977009 3.225522 35 H 2.843150 2.290315 6.229223 3.356640 4.118174 36 H 2.449580 7.250174 10.609897 6.048346 6.842601 37 H 4.424843 8.740813 11.367622 6.583221 7.290735 38 H 6.772132 10.820232 12.685212 7.990765 8.800887 39 H 7.122528 9.759221 9.755848 5.806806 7.471036 40 H 4.925247 7.378635 7.967731 3.632124 5.621610 41 H 6.562391 4.514240 2.590502 2.247863 3.777798 42 H 8.873687 4.505366 2.595797 5.991066 6.133632 43 H 7.366598 2.555099 4.509434 5.767361 5.456936 44 H 4.157037 2.315199 6.148254 3.360971 2.073204 45 H 3.491411 3.841720 6.773305 2.726987 2.042216 46 H 4.211114 4.652773 5.474001 2.623823 5.181772 47 H 3.465807 4.391631 6.574591 3.942372 5.961595 48 H 4.611164 3.471373 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434641 6.429264 0.000000 9 N 9.178081 11.261135 7.633483 0.000000 10 C 1.321678 1.358174 5.728683 9.946101 0.000000 11 C 2.204004 1.321411 5.667070 11.340659 2.086282 12 C 2.432035 3.602660 3.376798 10.053739 3.471245 13 C 3.301945 4.417498 2.973570 10.018738 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741661 6.939644 3.172836 10.364791 6.787844 16 C 4.703132 6.428525 1.304543 8.894709 5.976547 17 C 6.014561 8.032189 2.306601 7.760989 7.330950 18 C 5.229313 7.360713 1.378566 6.863255 6.534587 19 C 8.242604 10.384612 6.487646 1.162970 9.095857 20 C 5.618632 7.859317 2.462813 5.393771 6.839181 21 C 6.527097 8.782863 3.732501 4.832395 7.702783 22 C 7.253991 9.505537 4.877742 3.510052 8.320502 23 C 7.185680 9.394205 5.090325 2.592351 8.158641 24 C 6.367265 8.532820 4.251915 3.511815 7.342854 25 C 5.532791 7.727643 2.870872 4.834555 6.643156 26 C 4.040242 4.387081 4.430797 11.355584 4.673339 27 C 4.418627 4.497352 5.187958 11.523989 4.802101 28 C 5.508350 5.082059 6.537526 12.838379 5.656945 29 C 6.200769 5.544866 7.212196 13.928791 6.332953 30 C 5.938017 5.451351 6.692970 13.799929 6.235339 31 C 4.926540 4.892801 5.367633 12.579616 5.455483 32 H 2.100653 2.150704 6.345818 9.643916 1.081798 33 H 3.232811 2.148435 6.164830 12.287095 3.146260 34 H 3.236933 5.018434 1.923267 8.170295 4.374814 35 H 5.085780 6.138606 3.322419 10.949545 6.146259 36 H 6.882987 8.920776 3.350368 7.716594 8.183093 37 H 6.890667 9.102484 4.073077 5.635881 8.091082 38 H 8.082399 10.314742 5.836246 3.491380 9.116723 39 H 6.632129 8.682440 4.892001 3.495051 7.487216 40 H 5.126889 7.214414 2.524152 5.648955 6.214551 41 H 4.205659 4.556722 4.930909 10.716222 4.600341 42 H 7.149801 6.273225 8.285405 14.930585 7.160767 43 H 6.734104 6.123904 7.453803 14.712530 7.004749 44 H 3.259344 3.960027 4.091327 10.986368 4.117526 45 H 2.515482 4.185657 2.765599 9.230718 3.745521 46 H 5.641791 6.968395 2.991343 9.638835 6.671275 47 H 6.638334 7.928664 3.469657 10.542117 7.746927 48 H 6.090859 6.953589 4.180226 11.327955 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386278 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789068 4.819099 3.915589 4.673557 18 C 6.672453 4.387708 4.272788 3.671321 4.347497 19 C 10.377967 8.975835 8.934457 8.921989 9.263415 20 C 7.387281 5.369418 5.286383 4.934339 5.478747 21 C 8.374877 6.411897 6.531469 6.147078 6.769748 22 C 9.255017 7.492895 7.598794 7.345469 7.885330 23 C 9.259100 7.685875 7.634348 7.544825 7.934185 24 C 8.374593 6.841820 6.603048 6.599905 6.872066 25 C 7.397445 5.642499 5.347180 5.237728 5.561888 26 C 3.316194 2.517891 1.524981 2.537841 2.998737 27 C 3.735549 3.585940 2.534092 3.623079 3.665549 28 C 4.403927 4.727779 3.809470 4.770806 4.657941 29 C 4.715027 5.087899 4.353907 5.125969 5.096590 30 C 4.383799 4.399081 3.851564 4.424417 4.637555 31 C 3.688598 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221282 6.632454 7.638495 33 H 1.081084 2.861281 3.589940 4.875655 5.919118 34 H 4.381069 2.658091 1.923805 2.480358 3.077309 35 H 4.916039 2.739052 2.169165 1.093557 2.154789 36 H 8.130257 5.747209 5.878397 4.951789 5.672671 37 H 8.615756 6.563358 6.822465 6.313260 7.047947 38 H 10.091256 8.353768 8.560450 8.276654 8.864350 39 H 8.625382 7.299655 6.944823 7.075910 7.213836 40 H 6.849635 5.155485 4.630781 4.613399 4.789699 41 H 4.018548 3.824976 2.724824 3.863038 3.818561 42 H 5.547998 6.136043 5.437769 6.176809 6.060449 43 H 5.032436 5.080067 4.700884 5.099364 5.350144 44 H 2.725450 1.091295 2.189207 2.816854 4.227866 45 H 3.301904 1.091380 2.177689 2.730013 4.176172 46 H 6.076292 4.224452 2.785718 2.169520 1.092366 47 H 6.848959 4.712429 3.515193 2.172167 1.093082 48 H 5.880664 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248317 5.759070 10.299708 6.767792 27 C 4.873460 7.239190 6.556103 10.533277 7.373753 28 C 6.128308 8.532099 7.909043 11.868538 8.753720 29 C 6.579227 8.992130 8.556428 12.919284 9.552184 30 C 5.874459 8.221717 7.968680 12.739381 9.100330 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759453 7.926009 7.041808 8.887143 7.135258 33 H 5.733877 7.630305 7.224156 11.294899 8.086356 34 H 2.436317 4.187173 3.172119 7.107402 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583558 2.162950 38 H 6.867240 5.070630 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782286 4.034052 2.686794 4.593742 2.151946 41 H 4.890205 7.135928 6.276849 9.768497 6.907812 42 H 7.643534 10.058872 9.632879 13.936940 10.622501 43 H 6.519900 8.782623 8.670868 13.633833 9.877282 44 H 3.386230 5.145638 5.014337 9.892383 6.135879 45 H 2.552524 3.923283 3.538367 8.138949 4.486239 46 H 2.767248 4.799249 4.189986 8.574623 5.085812 47 H 2.690992 4.482876 4.394823 9.432145 5.580341 48 H 3.436270 5.707383 5.404079 10.242595 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038866 7.930658 6.719315 27 C 8.705466 9.614342 9.370979 8.149450 7.063851 28 C 10.088786 10.997925 10.730237 9.486767 8.425427 29 C 10.851019 11.859843 11.718467 10.529487 9.386769 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979629 10.112094 10.194820 9.152683 7.889554 32 H 7.905779 8.355893 8.091644 7.332403 6.823928 33 H 9.102251 10.066484 10.126395 9.223661 8.166962 34 H 5.112888 6.007114 5.854242 4.737406 3.545488 35 H 6.804307 8.074511 8.404142 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051272 8.676757 7.403522 6.419215 42 H 11.928308 12.926133 12.755879 11.546293 10.425414 43 H 11.064424 12.225354 12.329758 11.281034 10.016774 44 H 7.100249 8.259309 8.573412 7.796363 6.559627 45 H 5.426214 6.528717 6.830086 6.111437 4.920056 46 H 6.442875 7.429719 7.308379 6.150468 4.920317 47 H 6.778483 7.934060 8.088422 7.122526 5.810870 48 H 7.832886 8.935621 8.935807 7.822510 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645150 5.637847 6.466881 7.232485 7.238946 33 H 3.156599 3.668810 4.082579 4.086007 3.621148 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104269 36 H 7.302353 8.315328 9.603055 10.032398 9.217267 37 H 8.342476 9.148847 10.519217 11.167780 10.526097 38 H 10.060717 10.637997 12.023836 12.856386 12.392937 39 H 8.154359 8.188484 9.471596 10.606721 10.588463 40 H 5.900466 6.128600 7.467394 8.477620 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988558 4.927993 4.985113 4.051185 45 H 3.462573 4.491588 5.717455 6.140464 5.434900 46 H 3.324001 3.654299 4.734719 5.439764 5.222874 47 H 4.008385 4.727611 5.639640 5.960340 5.406267 48 H 2.666758 3.192205 3.928294 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495189 0.000000 33 H 3.120138 4.161998 0.000000 34 H 4.435994 5.005956 4.958712 0.000000 35 H 2.832797 7.123843 4.789525 3.483054 0.000000 36 H 7.857476 8.727959 8.554362 5.229401 5.206397 37 H 9.148617 8.359623 9.279024 5.640852 6.817417 38 H 11.046504 9.108785 10.906909 7.030396 8.943288 39 H 9.448899 7.389550 9.498245 5.025223 8.085039 40 H 7.131757 6.464398 7.579267 2.761442 5.629921 41 H 3.369445 5.293522 4.221826 3.170552 4.522596 42 H 3.390731 8.017112 4.853206 6.933336 6.064454 43 H 2.136241 8.028755 4.131002 6.557885 4.576311 44 H 2.806414 5.154478 2.687447 3.641703 2.564518 45 H 4.106431 4.594262 3.791866 2.555337 3.019856 46 H 4.248283 7.414988 6.252104 2.655728 3.062789 47 H 4.428773 8.594208 6.840468 3.887190 2.514400 48 H 3.065552 7.890632 5.742565 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811201 10.096620 7.340879 5.439270 42 H 11.095206 12.250927 13.927997 11.582119 9.495999 43 H 9.728921 11.173585 13.144601 11.552264 9.241162 44 H 6.036967 7.111132 9.066922 8.311505 6.116877 45 H 4.828998 5.526260 7.347023 6.683757 4.608262 46 H 5.810309 6.879189 8.455283 6.376660 4.040554 47 H 5.373039 6.965498 8.863761 7.540645 5.153429 48 H 6.703480 8.112982 9.925165 8.087677 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473490 5.985213 4.530348 0.000000 45 H 4.567441 7.199673 6.085388 1.772528 0.000000 46 H 3.495125 6.394537 6.057683 4.767563 4.406541 47 H 4.897050 6.874099 5.985667 4.912793 4.822183 48 H 3.556631 5.132390 4.544114 4.416969 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587721736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000010 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2419 2239. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 -0.000000154 -0.000000110 2 9 0.000000106 0.000000632 0.000000236 3 9 0.000000194 0.000000902 0.000000261 4 8 -0.000000135 0.000000222 -0.000000008 5 7 0.000000212 0.000000205 0.000000510 6 7 0.000000124 -0.000000515 0.000000552 7 7 -0.000000109 0.000000095 0.000000549 8 7 -0.000000000 -0.000000262 -0.000000244 9 7 -0.000000348 -0.000001331 -0.000000575 10 6 -0.000000049 -0.000000133 0.000000716 11 6 0.000000271 0.000000267 0.000000686 12 6 0.000000247 0.000000159 0.000000352 13 6 0.000000206 0.000000154 0.000000235 14 6 0.000000019 0.000000142 -0.000000046 15 6 -0.000000061 0.000000481 -0.000000319 16 6 -0.000000121 0.000000155 -0.000000241 17 6 -0.000000117 -0.000000321 -0.000000431 18 6 -0.000000182 -0.000000376 -0.000000075 19 6 -0.000000501 -0.000001050 -0.000000732 20 6 -0.000000253 -0.000000511 -0.000000413 21 6 -0.000000249 -0.000000780 -0.000000462 22 6 -0.000000289 -0.000001010 -0.000000469 23 6 -0.000000265 -0.000000976 -0.000000420 24 6 -0.000000265 -0.000000699 -0.000000478 25 6 -0.000000219 -0.000000535 -0.000000426 26 6 0.000000315 0.000000458 0.000000169 27 6 0.000000186 0.000000536 0.000000160 28 6 0.000000231 0.000000838 0.000000141 29 6 0.000000299 0.000000938 0.000000385 30 6 0.000000227 0.000000879 0.000000427 31 6 0.000000174 0.000000705 0.000000110 32 1 0.000000169 -0.000000296 0.000000742 33 1 0.000000325 0.000000290 0.000000874 34 1 -0.000000018 0.000000028 -0.000000182 35 1 0.000000138 0.000000322 0.000000022 36 1 -0.000000186 -0.000000496 -0.000000365 37 1 -0.000000250 -0.000000832 -0.000000361 38 1 -0.000000361 -0.000001156 -0.000000487 39 1 -0.000000261 -0.000000670 -0.000000524 40 1 -0.000000153 -0.000000333 -0.000000408 41 1 0.000000099 0.000000473 0.000000127 42 1 0.000000337 0.000001136 0.000000416 43 1 0.000000315 0.000000982 0.000000446 44 1 0.000000171 0.000000101 0.000000475 45 1 0.000000022 -0.000000002 0.000000302 46 1 0.000000025 0.000000352 -0.000000374 47 1 0.000000004 0.000000407 -0.000000472 48 1 0.000000059 0.000000577 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001331 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000072 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= 5.46D-12 DEPred=-1.80D-11 R=-3.03D-01 Trust test=-3.03D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.89060908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 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0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.056147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977244 6.694370 2 9 0 -2.005369 10.811612 2.790470 3 9 0 2.380433 9.362865 -0.051217 4 8 0 1.084754 8.431520 4.468645 5 7 0 1.112912 11.206998 5.095348 6 7 0 2.111551 10.935088 5.962614 7 7 0 2.702774 12.624649 4.577903 8 7 0 -0.487058 7.380674 6.491408 9 7 0 3.763371 4.203129 11.978403 10 6 0 3.037992 11.809904 5.611565 11 6 0 1.483536 12.211774 4.279372 12 6 0 -0.111168 10.438704 5.109431 13 6 0 -0.054416 9.196616 4.176826 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363111 7.114366 3.453559 16 6 0 -1.472200 7.893351 5.806945 17 6 0 -2.182728 7.278561 8.051755 18 6 0 -0.862549 7.032621 7.771373 19 6 0 2.980395 4.686042 11.266896 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109193 6.369111 10.064295 22 6 0 0.820804 5.793646 10.914439 23 6 0 2.016782 5.278597 10.393134 24 6 0 2.266420 5.349693 9.015740 25 6 0 1.326843 5.924533 8.174061 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182090 9.293444 1.967008 28 6 0 1.293247 9.720938 0.652489 29 6 0 0.324976 10.502244 0.040655 30 6 0 -0.793878 10.863903 0.784495 31 6 0 -0.902673 10.436147 2.097907 32 1 0 3.987994 11.865130 6.126086 33 1 0 0.841835 12.607258 3.504417 34 1 0 0.914043 7.995893 5.326336 35 1 0 -2.211643 8.972416 4.139679 36 1 0 -2.732904 7.070626 8.958190 37 1 0 -1.018918 6.784546 10.485368 38 1 0 0.632217 5.747671 11.981607 39 1 0 3.191816 4.952209 8.612756 40 1 0 1.515712 5.973332 7.107562 41 1 0 1.958475 8.684673 2.413070 42 1 0 0.446211 10.817721 -0.989482 43 1 0 -1.583699 11.472981 0.358740 44 1 0 -0.939512 11.090513 4.826735 45 1 0 -0.259651 10.114521 6.140919 46 1 0 -0.479554 6.497708 3.633352 47 1 0 -2.255040 6.509368 3.635957 48 1 0 -1.366251 7.421432 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246171 4.793260 0.000000 5 N 5.441774 3.897752 5.612002 2.845492 0.000000 6 N 5.920296 5.198728 6.221764 3.090972 1.350321 7 N 7.628566 5.352441 5.672027 4.495804 2.192064 8 N 2.556261 5.270061 7.413334 2.768833 4.376030 9 N 9.350309 12.703091 13.162339 9.025007 10.171311 10 C 7.203529 5.864354 6.203828 4.066311 2.082285 11 C 6.599081 4.043481 5.260675 3.805939 1.346386 12 C 4.088023 3.017389 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499595 14 C 2.847954 3.007961 5.879388 2.439124 3.847642 15 C 3.716402 3.810750 5.599405 2.959280 5.057252 16 C 1.738193 4.230796 7.163820 2.935760 4.262561 17 C 1.715142 6.339956 9.530211 4.984419 5.918970 18 C 2.543650 6.355801 8.782931 4.081289 5.337506 19 C 8.190296 11.585777 12.261007 7.989885 9.170515 20 C 3.983503 7.641126 9.482817 4.759615 6.048892 21 C 4.700518 8.731543 10.839021 6.081968 7.041954 22 C 6.074956 9.958218 11.636897 6.969671 7.953083 23 C 6.765799 10.227045 11.220426 6.775630 8.001840 24 C 6.297189 9.318516 9.916061 5.618724 7.141994 25 C 4.981781 7.998140 8.977047 4.480368 6.117898 26 C 5.265523 2.375786 3.626384 2.357951 3.023882 27 C 6.424483 3.625303 2.348207 2.647749 3.667831 28 C 7.594249 4.079387 1.343648 4.033499 4.688272 29 C 7.840137 3.617692 2.351920 4.946945 5.164053 30 C 6.926090 2.344009 3.609401 4.797781 4.726205 31 C 5.605758 1.355196 4.068102 3.686298 3.693433 32 H 7.985914 6.939498 6.855994 4.792243 3.124365 33 H 6.789734 3.441022 5.053305 4.292497 2.136650 34 H 4.112716 4.783498 5.739075 0.977009 3.225538 35 H 2.843151 2.290318 6.229223 3.356638 4.118171 36 H 2.449579 7.250176 10.609900 6.048351 6.842617 37 H 4.424840 8.740812 11.367627 6.583229 7.290754 38 H 6.772131 10.820229 12.685217 7.990771 8.800902 39 H 7.122529 9.759219 9.755852 5.806804 7.471036 40 H 4.925249 7.378635 7.967735 3.632120 5.621611 41 H 6.562393 4.514240 2.590502 2.247858 3.777793 42 H 8.873690 4.505365 2.595797 5.991064 6.133611 43 H 7.366601 2.555098 4.509434 5.767361 5.456915 44 H 4.157019 2.315213 6.148269 3.360971 2.073202 45 H 3.491432 3.841741 6.773299 2.726979 2.042217 46 H 4.211113 4.652777 5.474002 2.623815 5.181775 47 H 3.465803 4.391638 6.574596 3.942367 5.961598 48 H 4.611161 3.471378 4.882543 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434664 6.429292 0.000000 9 N 9.178099 11.261184 7.633483 0.000000 10 C 1.321678 1.358174 5.728715 9.946147 0.000000 11 C 2.204004 1.321411 5.667087 11.340685 2.086281 12 C 2.432036 3.602658 3.376789 10.053718 3.471244 13 C 3.301930 4.417507 2.973569 10.018733 4.295432 14 C 4.608446 5.901385 2.478528 10.053491 5.729355 15 C 5.741651 6.939653 3.172840 10.364800 6.787841 16 C 4.703155 6.428540 1.304543 8.894709 5.976570 17 C 6.014611 8.032213 2.306601 7.760988 7.330998 18 C 5.229353 7.360744 1.378566 6.863255 6.534633 19 C 8.242625 10.384660 6.487646 1.162970 9.095905 20 C 5.618668 7.859356 2.462813 5.393770 6.839230 21 C 6.527146 8.782904 3.732501 4.832395 7.702844 22 C 7.254035 9.505582 4.877742 3.510052 8.320563 23 C 7.185706 9.394252 5.090325 2.592351 8.158692 24 C 6.367276 8.532865 4.251915 3.511815 7.342892 25 C 5.532805 7.727683 2.870872 4.834555 6.643193 26 C 4.040203 4.387071 4.430799 11.355583 4.673305 27 C 4.418570 4.497352 5.187961 11.523990 4.802056 28 C 5.508286 5.082045 6.537529 12.838382 5.656885 29 C 6.200710 5.544831 7.212199 13.928792 6.332888 30 C 5.937971 5.451307 6.692972 13.799928 6.235282 31 C 4.926505 4.892767 5.367635 12.579614 5.455442 32 H 2.100652 2.150704 6.345857 9.643979 1.081798 33 H 3.232811 2.148434 6.164840 12.287115 3.146260 34 H 3.236934 5.018475 1.923271 8.170295 4.374837 35 H 5.085783 6.138595 3.322419 10.949543 6.146256 36 H 6.883043 8.920800 3.350368 7.716594 8.183147 37 H 6.890728 9.102523 4.073077 5.635881 8.091149 38 H 8.082450 10.314788 5.836246 3.491381 9.116790 39 H 6.632124 8.682484 4.892001 3.495050 7.487242 40 H 5.126885 7.214451 2.524153 5.648954 6.214574 41 H 4.205599 4.556742 4.930911 10.716225 4.600304 42 H 7.149739 6.273184 8.285408 14.930587 7.160696 43 H 6.734064 6.123849 7.453805 14.712528 7.004692 44 H 3.259351 3.960017 4.091303 10.986334 4.117526 45 H 2.515497 4.185656 2.765588 9.230682 3.745529 46 H 5.641775 6.968414 2.991349 9.638848 6.671273 47 H 6.638332 7.928672 3.469659 10.542126 7.746928 48 H 6.090840 6.953592 4.180230 11.327965 6.995630 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386295 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673557 18 C 6.672467 4.387700 4.272788 3.671321 4.347500 19 C 10.377992 8.975815 8.934452 8.921989 9.263424 20 C 7.387299 5.369405 5.286381 4.934339 5.478752 21 C 8.374893 6.411885 6.531468 6.147078 6.769752 22 C 9.255037 7.492881 7.598792 7.345469 7.885335 23 C 9.259124 7.685857 7.634344 7.544826 7.934193 24 C 8.374619 6.841799 6.603044 6.599906 6.872076 25 C 7.397470 5.642480 5.347176 5.237729 5.561897 26 C 3.316203 2.517893 1.524982 2.537842 2.998740 27 C 3.735578 3.585939 2.534092 3.623081 3.665552 28 C 4.403947 4.727780 3.809470 4.770809 4.657945 29 C 4.715026 5.087902 4.353908 5.125971 5.096595 30 C 4.383781 4.399086 3.851566 4.424420 4.637560 31 C 3.688582 3.113802 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221270 6.632457 7.638488 33 H 1.081084 2.861278 3.589969 4.875661 5.919142 34 H 4.381108 2.658088 1.923804 2.480358 3.077306 35 H 4.916026 2.739054 2.169165 1.093557 2.154789 36 H 8.130259 5.747207 5.878398 4.951789 5.672671 37 H 8.615768 6.563351 6.822466 6.313260 7.047948 38 H 10.091273 8.353755 8.560449 8.276653 8.864355 39 H 8.625411 7.299632 6.944817 7.075911 7.213847 40 H 6.849661 5.155465 4.630775 4.613400 4.789710 41 H 4.018593 3.824972 2.724822 3.863038 3.818563 42 H 5.547995 6.136046 5.437770 6.176812 6.060454 43 H 5.032405 5.080073 4.700886 5.099368 5.350149 44 H 2.725435 1.091295 2.189206 2.816843 4.227859 45 H 3.301898 1.091380 2.177689 2.730023 4.176177 46 H 6.076316 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880677 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719370 1.402333 26 C 3.865362 6.248318 5.759071 10.299707 6.767792 27 C 4.873462 7.239193 6.556106 10.533279 7.373755 28 C 6.128310 8.532101 7.909046 11.868541 8.753723 29 C 6.579230 8.992133 8.556430 12.919285 9.552186 30 C 5.874462 8.221719 7.968682 12.739380 9.100331 31 C 4.532895 6.859825 6.616178 11.498360 7.771877 32 H 6.759482 7.926073 7.041867 8.887209 7.135323 33 H 5.733874 7.630287 7.224155 11.294918 8.086363 34 H 2.436321 4.187179 3.172125 7.107402 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768500 6.907815 42 H 7.643537 10.058874 9.632882 13.936942 10.622503 43 H 6.519902 8.782624 8.670870 13.633831 9.877282 44 H 3.386209 5.145612 5.014310 9.892350 6.135849 45 H 2.552530 3.923289 3.538357 8.138914 4.486218 46 H 2.767250 4.799252 4.189992 8.574635 5.085820 47 H 2.690992 4.482874 4.394825 9.432153 5.580346 48 H 3.436271 5.707382 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930657 6.719314 27 C 8.705469 9.614346 9.370982 8.149452 7.063853 28 C 10.088789 10.997929 10.730240 9.486771 8.425430 29 C 10.851021 11.859845 11.718469 10.529489 9.386771 30 C 10.333762 11.442485 11.463917 10.369442 9.137862 31 C 8.979629 10.112093 10.194819 9.152682 7.889554 32 H 7.905862 8.355976 8.091711 7.332451 6.823974 33 H 9.102249 10.066488 10.126411 9.223685 8.166984 34 H 5.112894 6.007119 5.854244 4.737405 3.545487 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051277 8.676761 7.403525 6.419217 42 H 11.928310 12.926136 12.755882 11.546296 10.425417 43 H 11.064423 12.225354 12.329758 11.281034 10.016775 44 H 7.100219 8.259277 8.573380 7.796331 6.559597 45 H 5.426197 6.528694 6.830054 6.111401 4.920024 46 H 6.442882 7.429728 7.308391 6.150481 4.920329 47 H 6.778485 7.934064 8.088430 7.122536 5.810878 48 H 7.832890 8.935627 8.935816 7.822521 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645106 5.637783 6.466799 7.232402 7.238878 33 H 3.156642 3.668891 4.082659 4.086058 3.621162 34 H 3.196446 3.611173 4.996441 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104271 36 H 7.302355 8.315330 9.603057 10.032400 9.217269 37 H 8.342478 9.148850 10.519221 11.167782 10.526097 38 H 10.060718 10.638001 12.023840 12.856388 12.392937 39 H 8.154357 8.188485 9.471599 10.606723 10.588463 40 H 5.900465 6.128601 7.467396 8.477622 8.320641 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739531 3.988570 4.928009 4.985133 4.051205 45 H 3.462575 4.491583 5.717452 6.140467 5.434910 46 H 3.324001 3.654300 4.734721 5.439766 5.222877 47 H 4.008389 4.727614 5.639646 5.960347 5.406274 48 H 2.666763 3.192210 3.928300 4.235708 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495140 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005973 4.958759 0.000000 35 H 2.832798 7.123842 4.789506 3.483055 0.000000 36 H 7.857477 8.728033 8.554337 5.229408 5.206396 37 H 9.148617 8.359715 9.279011 5.640861 6.817414 38 H 11.046503 9.108879 10.906907 7.030403 8.943286 39 H 9.448898 7.389581 9.498279 5.025218 8.085039 40 H 7.131757 6.464423 7.579297 2.761436 5.629921 41 H 3.369445 5.293463 4.221918 3.170548 4.522595 42 H 3.390731 8.017019 4.853255 6.933335 6.064456 43 H 2.136240 8.028688 4.130991 6.557886 4.576313 44 H 2.806431 5.154480 2.687422 3.641695 2.564508 45 H 4.106442 4.594273 3.791853 2.555325 3.019874 46 H 4.248285 7.414980 6.252143 2.655724 3.062789 47 H 4.428779 8.594208 6.840482 3.887187 2.514403 48 H 3.065557 7.890611 5.742595 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811206 10.096625 7.340880 5.439271 42 H 11.095209 12.250929 13.927999 11.582122 9.496002 43 H 9.728923 11.173585 13.144600 11.552263 9.241163 44 H 6.036942 7.111103 9.066890 8.311474 6.116849 45 H 4.829005 5.526251 7.347003 6.683716 4.608228 46 H 5.810311 6.879194 8.455291 6.376675 4.040569 47 H 5.373037 6.965497 8.863764 7.540657 5.153440 48 H 6.703479 8.112983 9.925170 8.087689 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985233 4.530368 0.000000 45 H 4.567429 7.199677 6.085402 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767555 4.406539 47 H 4.897052 6.874107 5.985675 4.912785 4.822192 48 H 3.556634 5.132398 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583407485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000011 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000046 0.000000004 -0.000000336 2 9 0.000000302 0.000000489 0.000000417 3 9 0.000000281 0.000000872 0.000000175 4 8 0.000000218 0.000000050 0.000000045 5 7 0.000000043 -0.000000170 0.000000507 6 7 0.000000009 0.000000234 0.000000395 7 7 0.000000561 0.000000043 0.000001088 8 7 -0.000000181 -0.000000025 -0.000000210 9 7 -0.000000488 -0.000001254 -0.000000708 10 6 0.000000334 -0.000000152 0.000000642 11 6 0.000000096 0.000000023 0.000000724 12 6 -0.000000076 -0.000000011 0.000000282 13 6 -0.000000063 0.000000339 -0.000000039 14 6 0.000000051 0.000000393 -0.000000145 15 6 0.000000098 0.000000365 -0.000000303 16 6 0.000000051 -0.000000140 -0.000000101 17 6 -0.000000173 -0.000000393 -0.000000175 18 6 -0.000000097 -0.000000342 -0.000000560 19 6 -0.000000221 -0.000001226 -0.000000416 20 6 -0.000000151 -0.000000614 -0.000000336 21 6 -0.000000263 -0.000000806 -0.000000331 22 6 -0.000000341 -0.000000952 -0.000000461 23 6 -0.000000363 -0.000000905 -0.000000614 24 6 -0.000000255 -0.000000716 -0.000000509 25 6 -0.000000198 -0.000000504 -0.000000418 26 6 -0.000000051 0.000000537 0.000000206 27 6 0.000000134 0.000000632 0.000000167 28 6 0.000000217 0.000000777 0.000000370 29 6 0.000000259 0.000000981 0.000000300 30 6 0.000000305 0.000000867 0.000000314 31 6 0.000000212 0.000000580 0.000000509 32 1 0.000000056 -0.000000237 0.000000695 33 1 0.000000153 0.000000365 0.000000596 34 1 -0.000000020 -0.000000025 0.000000050 35 1 -0.000000014 0.000000363 -0.000000057 36 1 -0.000000188 -0.000000486 -0.000000371 37 1 -0.000000258 -0.000000831 -0.000000351 38 1 -0.000000339 -0.000001172 -0.000000471 39 1 -0.000000263 -0.000000682 -0.000000531 40 1 -0.000000178 -0.000000348 -0.000000407 41 1 0.000000133 0.000000473 0.000000039 42 1 0.000000320 0.000001132 0.000000400 43 1 0.000000298 0.000000978 0.000000457 44 1 0.000000074 0.000000234 0.000000326 45 1 0.000000059 -0.000000201 0.000000207 46 1 -0.000000065 0.000000361 -0.000000402 47 1 -0.000000042 0.000000455 -0.000000424 48 1 0.000000071 0.000000646 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000082 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= 5.91D-12 DEPred=-2.06D-11 R=-2.88D-01 Trust test=-2.88D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.40994921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 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 0.000211 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.308083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977255 6.694373 2 9 0 -2.005379 10.811603 2.790462 3 9 0 2.380426 9.362863 -0.051223 4 8 0 1.084754 8.431539 4.468651 5 7 0 1.112905 11.207000 5.095358 6 7 0 2.111503 10.935111 5.962678 7 7 0 2.702809 12.624611 4.577930 8 7 0 -0.487055 7.380681 6.491406 9 7 0 3.763378 4.203119 11.978389 10 6 0 3.037971 11.809901 5.611637 11 6 0 1.483579 12.211740 4.279360 12 6 0 -0.111184 10.438719 5.109418 13 6 0 -0.054421 9.196625 4.176823 14 6 0 -1.350909 8.340590 4.375884 15 6 0 -1.363106 7.114366 3.453561 16 6 0 -1.472199 7.893357 5.806944 17 6 0 -2.182722 7.278571 8.051757 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980402 4.686036 11.266883 20 6 0 0.125106 6.437948 8.682743 21 6 0 -0.109181 6.369120 10.064293 22 6 0 0.820816 5.793652 10.914434 23 6 0 2.016789 5.278595 10.393124 24 6 0 2.266422 5.349687 9.015729 25 6 0 1.326844 5.924531 8.174053 26 6 0 0.065207 9.648515 2.725254 27 6 0 1.182086 9.293447 1.967004 28 6 0 1.293239 9.720935 0.652483 29 6 0 0.324964 10.502234 0.040646 30 6 0 -0.793890 10.863891 0.784485 31 6 0 -0.902683 10.436141 2.097899 32 1 0 3.987951 11.865135 6.126198 33 1 0 0.841917 12.607202 3.504361 34 1 0 0.914041 7.995912 5.326342 35 1 0 -2.211648 8.972414 4.139675 36 1 0 -2.732896 7.070639 8.958193 37 1 0 -1.018902 6.784561 10.485368 38 1 0 0.632235 5.747680 11.981603 39 1 0 3.191813 4.952196 8.612742 40 1 0 1.515708 5.973326 7.107553 41 1 0 1.958474 8.684681 2.413067 42 1 0 0.446197 10.817706 -0.989493 43 1 0 -1.583715 11.472964 0.358728 44 1 0 -0.939517 11.090534 4.826702 45 1 0 -0.259689 10.114542 6.140905 46 1 0 -0.479549 6.497711 3.633358 47 1 0 -2.255035 6.509368 3.635959 48 1 0 -1.366244 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793265 0.000000 5 N 5.441759 3.897767 5.612018 2.845477 0.000000 6 N 5.920250 5.198744 6.221840 3.090988 1.350321 7 N 7.628552 5.352483 5.672035 4.495764 2.192064 8 N 2.556261 5.270058 7.413331 2.768830 4.376018 9 N 9.350309 12.703095 13.162335 9.025006 10.171306 10 C 7.203491 5.864385 6.203897 4.066302 2.082285 11 C 6.599084 4.043517 5.260644 3.805892 1.346386 12 C 4.088017 3.017379 5.830763 2.422731 1.445284 13 C 4.036466 2.887280 4.881853 1.402940 2.499593 14 C 2.847954 3.007956 5.879386 2.439125 3.847639 15 C 3.716405 3.810744 5.599401 2.959285 5.057250 16 C 1.738193 4.230792 7.163818 2.935758 4.262551 17 C 1.715143 6.339952 9.530209 4.984414 5.918953 18 C 2.543650 6.355798 8.782928 4.081284 5.337491 19 C 8.190297 11.585780 12.261004 7.989884 9.170509 20 C 3.983503 7.641126 9.482814 4.759612 6.048879 21 C 4.700520 8.731542 10.839017 6.081962 7.041937 22 C 6.074957 9.958219 11.636893 6.969665 7.953068 23 C 6.765799 10.227047 11.220422 6.775628 8.001832 24 C 6.297189 9.318517 9.916058 5.618725 7.141990 25 C 4.981781 7.998140 8.977045 4.480369 6.117893 26 C 5.265520 2.375785 3.626384 2.357952 3.023895 27 C 6.424480 3.625302 2.348207 2.647753 3.667843 28 C 7.594246 4.079387 1.343649 4.033503 4.688289 29 C 7.840134 3.617693 2.351920 4.946947 5.164074 30 C 6.926086 2.344010 3.609401 4.797782 4.726227 31 C 5.605754 1.355195 4.068102 3.686298 3.693451 32 H 7.985862 6.939530 6.856094 4.792244 3.124366 33 H 6.789760 3.441065 5.053208 4.292434 2.136650 34 H 4.112709 4.783494 5.739080 0.977009 3.225521 35 H 2.843150 2.290314 6.229222 3.356640 4.118174 36 H 2.449580 7.250172 10.609898 6.048346 6.842599 37 H 4.424843 8.740811 11.367622 6.583221 7.290732 38 H 6.772132 10.820230 12.685212 7.990765 8.800885 39 H 7.122528 9.759221 9.755850 5.806808 7.471038 40 H 4.925247 7.378635 7.967733 3.632126 5.621612 41 H 6.562391 4.514239 2.590502 2.247864 3.777799 42 H 8.873686 4.505366 2.595797 5.991066 6.133634 43 H 7.366596 2.555099 4.509434 5.767361 5.456937 44 H 4.157038 2.315197 6.148253 3.360971 2.073205 45 H 3.491408 3.841718 6.773306 2.726988 2.042216 46 H 4.211114 4.652773 5.474002 2.623823 5.181772 47 H 3.465808 4.391630 6.574590 3.942373 5.961595 48 H 4.611165 3.471373 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434640 6.429263 0.000000 9 N 9.178081 11.261134 7.633483 0.000000 10 C 1.321678 1.358174 5.728682 9.946099 0.000000 11 C 2.204004 1.321411 5.667069 11.340659 2.086282 12 C 2.432035 3.602660 3.376798 10.053741 3.471245 13 C 3.301945 4.417498 2.973570 10.018739 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741661 6.939644 3.172836 10.364790 6.787844 16 C 4.703130 6.428524 1.304543 8.894709 5.976545 17 C 6.014558 8.032187 2.306601 7.760988 7.330947 18 C 5.229311 7.360711 1.378566 6.863255 6.534585 19 C 8.242604 10.384610 6.487647 1.162970 9.095856 20 C 5.618630 7.859316 2.462813 5.393771 6.839178 21 C 6.527093 8.782860 3.732501 4.832395 7.702779 22 C 7.253989 9.505534 4.877742 3.510052 8.320498 23 C 7.185680 9.394203 5.090325 2.592351 8.158640 24 C 6.367266 8.532820 4.251915 3.511815 7.342854 25 C 5.532792 7.727642 2.870872 4.834555 6.643156 26 C 4.040244 4.387082 4.430797 11.355585 4.673341 27 C 4.418630 4.497353 5.187959 11.523990 4.802104 28 C 5.508353 5.082062 6.537527 12.838381 5.656949 29 C 6.200772 5.544869 7.212196 13.928792 6.332957 30 C 5.938019 5.451354 6.692969 13.799930 6.235342 31 C 4.926541 4.892803 5.367633 12.579617 5.455486 32 H 2.100653 2.150704 6.345816 9.643914 1.081798 33 H 3.232810 2.148435 6.164830 12.287095 3.146260 34 H 3.236932 5.018432 1.923267 8.170296 4.374813 35 H 5.085780 6.138607 3.322420 10.949545 6.146259 36 H 6.882983 8.920773 3.350368 7.716594 8.183090 37 H 6.890662 9.102480 4.073077 5.635881 8.091077 38 H 8.082396 10.314738 5.836246 3.491380 9.116719 39 H 6.632132 8.682441 4.892001 3.495051 7.487217 40 H 5.126892 7.214415 2.524153 5.648955 6.214552 41 H 4.205662 4.556722 4.930910 10.716224 4.600344 42 H 7.149805 6.273228 8.285405 14.930586 7.160772 43 H 6.734106 6.123907 7.453803 14.712531 7.004753 44 H 3.259344 3.960027 4.091328 10.986370 4.117526 45 H 2.515482 4.185657 2.765600 9.230721 3.745521 46 H 5.641791 6.968395 2.991343 9.638834 6.671275 47 H 6.638334 7.928664 3.469656 10.542116 7.746926 48 H 6.090860 6.953589 4.180226 11.327954 6.995645 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386278 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969473 2.523072 1.504214 2.481358 17 C 7.211719 4.789067 4.819099 3.915589 4.673557 18 C 6.672452 4.387708 4.272788 3.671321 4.347497 19 C 10.377966 8.975837 8.934457 8.921989 9.263415 20 C 7.387280 5.369419 5.286383 4.934339 5.478746 21 C 8.374875 6.411897 6.531469 6.147078 6.769748 22 C 9.255016 7.492895 7.598794 7.345469 7.885329 23 C 9.259100 7.685877 7.634348 7.544825 7.934184 24 C 8.374593 6.841822 6.603049 6.599905 6.872065 25 C 7.397446 5.642501 5.347181 5.237728 5.561887 26 C 3.316194 2.517891 1.524981 2.537840 2.998737 27 C 3.735549 3.585940 2.534092 3.623079 3.665549 28 C 4.403927 4.727779 3.809470 4.770806 4.657941 29 C 4.715029 5.087899 4.353907 5.125968 5.096589 30 C 4.383801 4.399080 3.851564 4.424417 4.637554 31 C 3.688600 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221282 6.632454 7.638495 33 H 1.081084 2.861281 3.589939 4.875655 5.919118 34 H 4.381067 2.658091 1.923805 2.480358 3.077309 35 H 4.916039 2.739051 2.169165 1.093557 2.154789 36 H 8.130256 5.747209 5.878397 4.951789 5.672672 37 H 8.615754 6.563358 6.822465 6.313260 7.047947 38 H 10.091254 8.353768 8.560450 8.276654 8.864350 39 H 8.625383 7.299658 6.944825 7.075910 7.213835 40 H 6.849636 5.155488 4.630782 4.613399 4.789698 41 H 4.018547 3.824976 2.724824 3.863038 3.818561 42 H 5.548000 6.136042 5.437769 6.176808 6.060448 43 H 5.032438 5.080066 4.700883 5.099364 5.350143 44 H 2.725450 1.091295 2.189207 2.816854 4.227866 45 H 3.301904 1.091380 2.177688 2.730012 4.176171 46 H 6.076292 4.224452 2.785718 2.169521 1.092366 47 H 6.848959 4.712428 3.515193 2.172166 1.093082 48 H 5.880664 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759069 10.299708 6.767792 27 C 4.873460 7.239190 6.556103 10.533278 7.373753 28 C 6.128308 8.532099 7.909043 11.868539 8.753720 29 C 6.579227 8.992130 8.556428 12.919285 9.552184 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771877 32 H 6.759451 7.926005 7.041805 8.887141 7.135255 33 H 5.733878 7.630306 7.224156 11.294899 8.086356 34 H 2.436316 4.187172 3.172119 7.107402 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890205 7.135928 6.276849 9.768498 6.907813 42 H 7.643534 10.058871 9.632878 13.936941 10.622501 43 H 6.519899 8.782622 8.670867 13.633833 9.877281 44 H 3.386231 5.145639 5.014339 9.892386 6.135881 45 H 2.552523 3.923282 3.538367 8.138951 4.486241 46 H 2.767248 4.799249 4.189986 8.574622 5.085811 47 H 2.690992 4.482876 4.394823 9.432144 5.580341 48 H 3.436270 5.707383 5.404078 10.242594 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038866 7.930659 6.719316 27 C 8.705466 9.614342 9.370980 8.149451 7.063853 28 C 10.088786 10.997926 10.730238 9.486769 8.425428 29 C 10.851019 11.859843 11.718468 10.529488 9.386770 30 C 10.333761 11.442485 11.463917 10.369442 9.137862 31 C 8.979628 10.112093 10.194820 9.152683 7.889554 32 H 7.905774 8.355888 8.091641 7.332402 6.823927 33 H 9.102250 10.066484 10.126395 9.223661 8.166963 34 H 5.112887 6.007114 5.854242 4.737407 3.545489 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676758 7.403524 6.419217 42 H 11.928308 12.926133 12.755880 11.546295 10.425415 43 H 11.064423 12.225354 12.329758 11.281035 10.016775 44 H 7.100251 8.259311 8.573415 7.796366 6.559630 45 H 5.426215 6.528718 6.830088 6.111440 4.920059 46 H 6.442874 7.429718 7.308378 6.150466 4.920316 47 H 6.778483 7.934060 8.088422 7.122525 5.810869 48 H 7.832886 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645152 5.637851 6.466886 7.232490 7.238950 33 H 3.156598 3.668808 4.082577 4.086007 3.621149 34 H 3.196447 3.611176 4.996444 5.879391 5.636559 35 H 2.764374 4.042399 5.000502 5.057350 4.104268 36 H 7.302353 8.315328 9.603054 10.032398 9.217267 37 H 8.342476 9.148846 10.519217 11.167779 10.526096 38 H 10.060717 10.637997 12.023836 12.856386 12.392937 39 H 8.154360 8.188485 9.471598 10.606723 10.588464 40 H 5.900467 6.128601 7.467396 8.477621 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988557 4.927992 4.985112 4.051183 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008385 4.727610 5.639640 5.960340 5.406266 48 H 2.666758 3.192204 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495192 0.000000 33 H 3.120139 4.161998 0.000000 34 H 4.435994 5.005954 4.958710 0.000000 35 H 2.832796 7.123843 4.789527 3.483054 0.000000 36 H 7.857475 8.727954 8.554362 5.229400 5.206397 37 H 9.148616 8.359616 9.279023 5.640851 6.817417 38 H 11.046503 9.108779 10.906908 7.030396 8.943288 39 H 9.448900 7.389551 9.498246 5.025224 8.085040 40 H 7.131757 6.464399 7.579268 2.761444 5.629921 41 H 3.369445 5.293525 4.221823 3.170553 4.522596 42 H 3.390731 8.017118 4.853206 6.933337 6.064453 43 H 2.136241 8.028759 4.131004 6.557885 4.576309 44 H 2.806412 5.154478 2.687448 3.641703 2.564518 45 H 4.106429 4.594262 3.791867 2.555338 3.019855 46 H 4.248283 7.414989 6.252103 2.655729 3.062789 47 H 4.428773 8.594208 6.840468 3.887191 2.514400 48 H 3.065552 7.890633 5.742565 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811201 10.096621 7.340881 5.439272 42 H 11.095206 12.250927 13.927996 11.582121 9.496000 43 H 9.728920 11.173584 13.144601 11.552265 9.241162 44 H 6.036968 7.111133 9.066923 8.311508 6.116881 45 H 4.828997 5.526259 7.347024 6.683761 4.608266 46 H 5.810309 6.879188 8.455282 6.376659 4.040553 47 H 5.373039 6.965498 8.863761 7.540643 5.153427 48 H 6.703480 8.112982 9.925164 8.087675 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473490 5.985211 4.530346 0.000000 45 H 4.567442 7.199672 6.085386 1.772528 0.000000 46 H 3.495126 6.394538 6.057683 4.767564 4.406541 47 H 4.897050 6.874098 5.985666 4.912793 4.822182 48 H 3.556630 5.132390 4.544114 4.416969 4.736577 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587787012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000012 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 3052 2483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000088 -0.000000175 -0.000000096 2 9 0.000000058 0.000000662 0.000000204 3 9 0.000000183 0.000000908 0.000000273 4 8 -0.000000170 0.000000249 -0.000000039 5 7 0.000000236 0.000000247 0.000000518 6 7 0.000000147 -0.000000587 0.000000574 7 7 -0.000000165 0.000000075 0.000000515 8 7 0.000000014 -0.000000277 -0.000000260 9 7 -0.000000335 -0.000001334 -0.000000565 10 6 -0.000000095 -0.000000128 0.000000727 11 6 0.000000279 0.000000300 0.000000649 12 6 0.000000271 0.000000194 0.000000379 13 6 0.000000211 0.000000150 0.000000247 14 6 0.000000003 0.000000119 -0.000000036 15 6 -0.000000074 0.000000487 -0.000000316 16 6 -0.000000133 0.000000175 -0.000000253 17 6 -0.000000122 -0.000000310 -0.000000443 18 6 -0.000000191 -0.000000371 -0.000000056 19 6 -0.000000543 -0.000001030 -0.000000772 20 6 -0.000000255 -0.000000506 -0.000000423 21 6 -0.000000248 -0.000000786 -0.000000450 22 6 -0.000000266 -0.000001022 -0.000000470 23 6 -0.000000251 -0.000000982 -0.000000404 24 6 -0.000000266 -0.000000702 -0.000000453 25 6 -0.000000208 -0.000000539 -0.000000431 26 6 0.000000373 0.000000440 0.000000175 27 6 0.000000168 0.000000531 0.000000179 28 6 0.000000233 0.000000840 0.000000114 29 6 0.000000296 0.000000933 0.000000404 30 6 0.000000220 0.000000880 0.000000437 31 6 0.000000209 0.000000709 0.000000058 32 1 0.000000175 -0.000000302 0.000000752 33 1 0.000000331 0.000000284 0.000000885 34 1 -0.000000008 0.000000022 -0.000000205 35 1 0.000000154 0.000000304 0.000000039 36 1 -0.000000189 -0.000000495 -0.000000362 37 1 -0.000000251 -0.000000831 -0.000000361 38 1 -0.000000365 -0.000001154 -0.000000492 39 1 -0.000000263 -0.000000666 -0.000000525 40 1 -0.000000153 -0.000000331 -0.000000408 41 1 0.000000104 0.000000466 0.000000139 42 1 0.000000337 0.000001137 0.000000419 43 1 0.000000316 0.000000984 0.000000443 44 1 0.000000199 0.000000088 0.000000501 45 1 0.000000026 0.000000018 0.000000314 46 1 0.000000031 0.000000351 -0.000000372 47 1 0.000000009 0.000000402 -0.000000477 48 1 0.000000058 0.000000571 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001334 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000090 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= -1.86D-11 DEPred=-2.31D-11 R= 8.08D-01 Trust test= 8.08D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-9.08322926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368364D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 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-0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.608338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977243 6.694370 2 9 0 -2.005368 10.811613 2.790470 3 9 0 2.380434 9.362865 -0.051216 4 8 0 1.084753 8.431518 4.468645 5 7 0 1.112912 11.206997 5.095348 6 7 0 2.111554 10.935086 5.962611 7 7 0 2.702773 12.624650 4.577902 8 7 0 -0.487058 7.380674 6.491408 9 7 0 3.763372 4.203131 11.978404 10 6 0 3.037993 11.809904 5.611561 11 6 0 1.483534 12.211775 4.279372 12 6 0 -0.111167 10.438703 5.109432 13 6 0 -0.054416 9.196615 4.176826 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363112 7.114366 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182729 7.278559 8.051755 18 6 0 -0.862550 7.032621 7.771373 19 6 0 2.980395 4.686044 11.266896 20 6 0 0.125099 6.437942 8.682747 21 6 0 -0.109194 6.369110 10.064295 22 6 0 0.820803 5.793645 10.914439 23 6 0 2.016782 5.278598 10.393134 24 6 0 2.266421 5.349695 9.015741 25 6 0 1.326844 5.924534 8.174061 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293444 1.967009 28 6 0 1.293248 9.720938 0.652490 29 6 0 0.324977 10.502245 0.040656 30 6 0 -0.793876 10.863904 0.784496 31 6 0 -0.902673 10.436147 2.097907 32 1 0 3.987997 11.865129 6.126080 33 1 0 0.841832 12.607260 3.504419 34 1 0 0.914043 7.995892 5.326335 35 1 0 -2.211644 8.972416 4.139679 36 1 0 -2.732905 7.070625 8.958189 37 1 0 -1.018919 6.784544 10.485368 38 1 0 0.632216 5.747670 11.981607 39 1 0 3.191817 4.952212 8.612757 40 1 0 1.515713 5.973334 7.107563 41 1 0 1.958475 8.684672 2.413071 42 1 0 0.446213 10.817721 -0.989481 43 1 0 -1.583697 11.472982 0.358740 44 1 0 -0.939512 11.090512 4.826737 45 1 0 -0.259649 10.114519 6.140920 46 1 0 -0.479556 6.497708 3.633351 47 1 0 -2.255041 6.509368 3.635957 48 1 0 -1.366252 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793259 0.000000 5 N 5.441776 3.897751 5.612001 2.845493 0.000000 6 N 5.920299 5.198728 6.221759 3.090972 1.350321 7 N 7.628567 5.352439 5.672025 4.495806 2.192064 8 N 2.556261 5.270062 7.413334 2.768833 4.376030 9 N 9.350309 12.703091 13.162337 9.025006 10.171309 10 C 7.203532 5.864353 6.203824 4.066312 2.082284 11 C 6.599082 4.043479 5.260676 3.805941 1.346386 12 C 4.088023 3.017390 5.830762 2.422731 1.445284 13 C 4.036470 2.887285 4.881852 1.402939 2.499595 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599405 2.959279 5.057252 16 C 1.738193 4.230798 7.163820 2.935760 4.262562 17 C 1.715142 6.339957 9.530211 4.984419 5.918971 18 C 2.543650 6.355802 8.782931 4.081289 5.337507 19 C 8.190296 11.585778 12.261006 7.989885 9.170514 20 C 3.983503 7.641127 9.482817 4.759615 6.048892 21 C 4.700518 8.731543 10.839021 6.081968 7.041955 22 C 6.074956 9.958219 11.636897 6.969671 7.953083 23 C 6.765799 10.227046 11.220424 6.775630 8.001840 24 C 6.297189 9.318516 9.916059 5.618724 7.141992 25 C 4.981782 7.998140 8.977046 4.480367 6.117897 26 C 5.265523 2.375786 3.626384 2.357951 3.023882 27 C 6.424483 3.625303 2.348207 2.647749 3.667830 28 C 7.594250 4.079387 1.343648 4.033498 4.688271 29 C 7.840138 3.617692 2.351920 4.946944 5.164052 30 C 6.926091 2.344009 3.609401 4.797781 4.726204 31 C 5.605759 1.355196 4.068102 3.686298 3.693432 32 H 7.985917 6.939497 6.855988 4.792243 3.124365 33 H 6.789734 3.441020 5.053309 4.292500 2.136650 34 H 4.112716 4.783499 5.739074 0.977009 3.225539 35 H 2.843151 2.290319 6.229224 3.356638 4.118171 36 H 2.449579 7.250177 10.609900 6.048351 6.842619 37 H 4.424840 8.740814 11.367626 6.583230 7.290755 38 H 6.772130 10.820230 12.685217 7.990772 8.800903 39 H 7.122529 9.759218 9.755851 5.806803 7.471034 40 H 4.925249 7.378635 7.967733 3.632119 5.621609 41 H 6.562393 4.514240 2.590502 2.247857 3.777792 42 H 8.873691 4.505365 2.595797 5.991063 6.133610 43 H 7.366603 2.555098 4.509434 5.767360 5.456914 44 H 4.157018 2.315215 6.148271 3.360971 2.073202 45 H 3.491434 3.841744 6.773298 2.726979 2.042218 46 H 4.211113 4.652777 5.474002 2.623814 5.181775 47 H 3.465802 4.391639 6.574596 3.942367 5.961598 48 H 4.611161 3.471378 4.882544 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434665 6.429293 0.000000 9 N 9.178098 11.261185 7.633483 0.000000 10 C 1.321678 1.358174 5.728717 9.946147 0.000000 11 C 2.204004 1.321411 5.667087 11.340684 2.086281 12 C 2.432036 3.602658 3.376788 10.053715 3.471244 13 C 3.301929 4.417507 2.973568 10.018732 4.295432 14 C 4.608446 5.901385 2.478528 10.053491 5.729356 15 C 5.741650 6.939654 3.172840 10.364801 6.787840 16 C 4.703157 6.428541 1.304543 8.894709 5.976572 17 C 6.014614 8.032214 2.306601 7.760988 7.331000 18 C 5.229355 7.360745 1.378566 6.863255 6.534635 19 C 8.242624 10.384661 6.487646 1.162970 9.095906 20 C 5.618669 7.859358 2.462813 5.393770 6.839232 21 C 6.527149 8.782906 3.732501 4.832395 7.702848 22 C 7.254037 9.505584 4.877742 3.510052 8.320565 23 C 7.185706 9.394253 5.090325 2.592351 8.158693 24 C 6.367274 8.532865 4.251915 3.511815 7.342892 25 C 5.532804 7.727684 2.870872 4.834555 6.643193 26 C 4.040200 4.387070 4.430798 11.355582 4.673303 27 C 4.418567 4.497351 5.187961 11.523989 4.802053 28 C 5.508282 5.082043 6.537529 12.838381 5.656881 29 C 6.200707 5.544828 7.212199 13.928791 6.332884 30 C 5.937969 5.451304 6.692972 13.799927 6.235279 31 C 4.926503 4.892765 5.367635 12.579614 5.455439 32 H 2.100652 2.150704 6.345858 9.643981 1.081798 33 H 3.232811 2.148434 6.164840 12.287115 3.146260 34 H 3.236934 5.018477 1.923271 8.170295 4.374838 35 H 5.085783 6.138594 3.322419 10.949543 6.146256 36 H 6.883047 8.920802 3.350368 7.716594 8.183150 37 H 6.890732 9.102526 4.073078 5.635881 8.091154 38 H 8.082453 10.314791 5.836246 3.491381 9.116794 39 H 6.632121 8.682484 4.892001 3.495050 7.487241 40 H 5.126883 7.214451 2.524152 5.648954 6.214572 41 H 4.205596 4.556742 4.930911 10.716224 4.600302 42 H 7.149735 6.273181 8.285408 14.930586 7.160692 43 H 6.734061 6.123846 7.453806 14.712528 7.004689 44 H 3.259351 3.960017 4.091301 10.986331 4.117526 45 H 2.515497 4.185656 2.765587 9.230679 3.745529 46 H 5.641775 6.968415 2.991349 9.638849 6.671273 47 H 6.638332 7.928672 3.469660 10.542127 7.746928 48 H 6.090839 6.953591 4.180231 11.327966 6.995630 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386295 1.554270 0.000000 14 C 4.798904 2.545023 1.566303 0.000000 15 C 5.896520 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673557 18 C 6.672467 4.387700 4.272788 3.671321 4.347500 19 C 10.377992 8.975813 8.934451 8.921989 9.263425 20 C 7.387300 5.369403 5.286381 4.934339 5.478752 21 C 8.374894 6.411885 6.531468 6.147078 6.769752 22 C 9.255037 7.492880 7.598792 7.345469 7.885336 23 C 9.259124 7.685855 7.634344 7.544826 7.934194 24 C 8.374619 6.841797 6.603043 6.599906 6.872077 25 C 7.397469 5.642478 5.347175 5.237729 5.561897 26 C 3.316203 2.517893 1.524982 2.537843 2.998740 27 C 3.735579 3.585939 2.534091 3.623081 3.665552 28 C 4.403947 4.727780 3.809470 4.770809 4.657945 29 C 4.715026 5.087902 4.353908 5.125972 5.096595 30 C 4.383779 4.399086 3.851566 4.424421 4.637560 31 C 3.688580 3.113803 2.564739 3.127536 3.617185 32 H 3.130946 4.457736 5.221270 6.632458 7.638487 33 H 1.081084 2.861277 3.589970 4.875661 5.919142 34 H 4.381110 2.658088 1.923804 2.480358 3.077306 35 H 4.916025 2.739055 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615770 6.563351 6.822466 6.313260 7.047949 38 H 10.091274 8.353754 8.560449 8.276653 8.864355 39 H 8.625410 7.299629 6.944816 7.075911 7.213848 40 H 6.849660 5.155463 4.630774 4.613400 4.789711 41 H 4.018595 3.824972 2.724822 3.863038 3.818563 42 H 5.547994 6.136046 5.437771 6.176812 6.060454 43 H 5.032403 5.080074 4.700886 5.099368 5.350150 44 H 2.725434 1.091295 2.189206 2.816843 4.227859 45 H 3.301898 1.091380 2.177689 2.730024 4.176178 46 H 6.076317 4.224449 2.785715 2.169520 1.092367 47 H 6.848969 4.712430 3.515193 2.172167 1.093082 48 H 5.880677 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719370 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239193 6.556106 10.533278 7.373755 28 C 6.128310 8.532101 7.909046 11.868540 8.753723 29 C 6.579230 8.992133 8.556431 12.919284 9.552186 30 C 5.874462 8.221719 7.968683 12.739380 9.100331 31 C 4.532895 6.859826 6.616179 11.498359 7.771877 32 H 6.759484 7.926077 7.041870 8.887211 7.135326 33 H 5.733874 7.630287 7.224155 11.294917 8.086363 34 H 2.436321 4.187180 3.172126 7.107402 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768499 6.907815 42 H 7.643537 10.058875 9.632882 13.936941 10.622503 43 H 6.519903 8.782625 8.670870 13.633831 9.877282 44 H 3.386208 5.145611 5.014308 9.892347 6.135847 45 H 2.552531 3.923289 3.538357 8.138910 4.486216 46 H 2.767250 4.799252 4.189993 8.574636 5.085821 47 H 2.690992 4.482874 4.394826 9.432154 5.580346 48 H 3.436271 5.707382 5.404082 10.242606 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930656 6.719314 27 C 8.705469 9.614345 9.370981 8.149451 7.063852 28 C 10.088789 10.997929 10.730239 9.486769 8.425429 29 C 10.851021 11.859845 11.718469 10.529488 9.386771 30 C 10.333762 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194819 9.152681 7.889553 32 H 7.905867 8.355980 8.091714 7.332451 6.823975 33 H 9.102249 10.066488 10.126410 9.223685 8.166983 34 H 5.112895 6.007120 5.854244 4.737404 3.545486 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676760 7.403523 6.419216 42 H 11.928310 12.926135 12.755881 11.546295 10.425416 43 H 11.064424 12.225354 12.329757 11.281034 10.016775 44 H 7.100217 8.259275 8.573377 7.796329 6.559594 45 H 5.426196 6.528692 6.830052 6.111397 4.920020 46 H 6.442883 7.429729 7.308392 6.150482 4.920331 47 H 6.778486 7.934065 8.088431 7.122537 5.810880 48 H 7.832890 8.935628 8.935817 7.822522 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645103 5.637779 6.466793 7.232396 7.238873 33 H 3.156644 3.668894 4.082662 4.086060 3.621162 34 H 3.196446 3.611173 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032401 9.217270 37 H 8.342478 9.148850 10.519221 11.167783 10.526098 38 H 10.060718 10.638001 12.023839 12.856388 12.392937 39 H 8.154356 8.188484 9.471597 10.606722 10.588462 40 H 5.900464 6.128599 7.467395 8.477621 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739532 3.988571 4.928011 4.985135 4.051207 45 H 3.462576 4.491582 5.717452 6.140468 5.434911 46 H 3.324001 3.654299 4.734720 5.439766 5.222877 47 H 4.008389 4.727614 5.639646 5.960348 5.406275 48 H 2.666763 3.192210 3.928301 4.235709 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495138 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005975 4.958761 0.000000 35 H 2.832799 7.123842 4.789505 3.483055 0.000000 36 H 7.857478 8.728037 8.554336 5.229408 5.206396 37 H 9.148618 8.359721 9.279011 5.640861 6.817414 38 H 11.046503 9.108884 10.906907 7.030403 8.943286 39 H 9.448897 7.389580 9.498279 5.025217 8.085039 40 H 7.131756 6.464422 7.579296 2.761434 5.629921 41 H 3.369445 5.293459 4.221922 3.170547 4.522595 42 H 3.390731 8.017014 4.853257 6.933334 6.064457 43 H 2.136240 8.028684 4.130989 6.557886 4.576314 44 H 2.806433 5.154480 2.687421 3.641695 2.564508 45 H 4.106443 4.594273 3.791853 2.555325 3.019876 46 H 4.248285 7.414980 6.252144 2.655723 3.062789 47 H 4.428780 8.594208 6.840482 3.887187 2.514403 48 H 3.065558 7.890610 5.742596 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811205 10.096625 7.340879 5.439269 42 H 11.095209 12.250930 13.927999 11.582120 9.496001 43 H 9.728924 11.173586 13.144600 11.552263 9.241163 44 H 6.036940 7.111102 9.066888 8.311471 6.116846 45 H 4.829006 5.526251 7.347001 6.683712 4.608224 46 H 5.810311 6.879194 8.455292 6.376677 4.040570 47 H 5.373037 6.965497 8.863764 7.540659 5.153442 48 H 6.703479 8.112983 9.925170 8.087691 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473498 5.985235 4.530371 0.000000 45 H 4.567428 7.199677 6.085403 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767555 4.406539 47 H 4.897051 6.874107 5.985676 4.912785 4.822193 48 H 3.556635 5.132398 4.544121 4.416970 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583447669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000013 -0.000007 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3617 3370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000046 0.000000023 -0.000000345 2 9 0.000000350 0.000000460 0.000000448 3 9 0.000000293 0.000000865 0.000000163 4 8 0.000000250 0.000000026 0.000000076 5 7 0.000000015 -0.000000205 0.000000489 6 7 0.000000002 0.000000302 0.000000391 7 7 0.000000601 0.000000049 0.000001125 8 7 -0.000000196 -0.000000010 -0.000000199 9 7 -0.000000500 -0.000001251 -0.000000718 10 6 0.000000377 -0.000000158 0.000000630 11 6 0.000000092 0.000000005 0.000000746 12 6 -0.000000099 -0.000000047 0.000000253 13 6 -0.000000068 0.000000341 -0.000000048 14 6 0.000000066 0.000000415 -0.000000154 15 6 0.000000109 0.000000358 -0.000000306 16 6 0.000000068 -0.000000159 -0.000000093 17 6 -0.000000169 -0.000000403 -0.000000170 18 6 -0.000000092 -0.000000346 -0.000000573 19 6 -0.000000185 -0.000001244 -0.000000381 20 6 -0.000000148 -0.000000617 -0.000000324 21 6 -0.000000263 -0.000000802 -0.000000342 22 6 -0.000000355 -0.000000944 -0.000000462 23 6 -0.000000377 -0.000000899 -0.000000627 24 6 -0.000000256 -0.000000713 -0.000000528 25 6 -0.000000204 -0.000000503 -0.000000413 26 6 -0.000000107 0.000000557 0.000000198 27 6 0.000000152 0.000000636 0.000000150 28 6 0.000000213 0.000000775 0.000000396 29 6 0.000000262 0.000000986 0.000000281 30 6 0.000000312 0.000000865 0.000000305 31 6 0.000000176 0.000000576 0.000000560 32 1 0.000000052 -0.000000233 0.000000689 33 1 0.000000146 0.000000368 0.000000585 34 1 -0.000000030 -0.000000019 0.000000070 35 1 -0.000000028 0.000000381 -0.000000072 36 1 -0.000000185 -0.000000487 -0.000000371 37 1 -0.000000257 -0.000000831 -0.000000351 38 1 -0.000000336 -0.000001174 -0.000000466 39 1 -0.000000261 -0.000000685 -0.000000530 40 1 -0.000000179 -0.000000349 -0.000000407 41 1 0.000000128 0.000000480 0.000000027 42 1 0.000000319 0.000001132 0.000000396 43 1 0.000000297 0.000000977 0.000000461 44 1 0.000000048 0.000000247 0.000000301 45 1 0.000000056 -0.000000218 0.000000199 46 1 -0.000000071 0.000000363 -0.000000404 47 1 -0.000000046 0.000000459 -0.000000419 48 1 0.000000073 0.000000651 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001251 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000100 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= 3.46D-11 DEPred=-2.61D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.10670977D-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= 2.33368446D-03 Quartic linear search produced a step of -0.80490. Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 -0.00000 0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 0.00000 3.24115 R3 2.56095 -0.00000 -0.00000 0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 -0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 0.00000 2.73119 R10 2.49761 -0.00000 -0.00000 0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 -0.00000 0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49711 R13 2.46523 -0.00000 -0.00000 0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 -0.00000 0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 -0.00000 0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 -0.00000 0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 0.00000 2.04295 R18 2.93715 -0.00000 -0.00000 0.00000 -0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 0.00000 2.06225 R20 2.06241 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 -0.00000 0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 -0.00000 0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 -0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 -0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 0.00000 2.06652 R26 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R28 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 -0.00000 0.00000 2.59242 R30 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 -0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R34 2.65003 -0.00000 -0.00000 0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R39 2.64871 0.00000 -0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 -0.00000 0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 -0.00000 0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 -0.00000 0.00000 2.61839 R51 2.04934 0.00000 -0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 -0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 -0.00000 0.00000 -0.00000 1.91340 A4 2.10955 0.00000 -0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 -0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 -0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 0.00000 1.96133 A9 2.01108 -0.00000 -0.00000 0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 -0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 -0.00000 0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 -0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 -0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 -0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 -0.00000 0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 0.00000 1.89545 A21 1.91841 0.00000 -0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 0.00000 1.87119 A24 1.90739 0.00000 -0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 -0.00000 0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 -0.00000 0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 0.00000 1.94652 A28 1.92853 -0.00000 -0.00000 0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 -0.00000 0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 -0.00000 0.00000 1.92385 A34 1.92676 -0.00000 -0.00000 0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 -0.00000 0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 -0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 -0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 0.00000 2.14193 A41 2.15929 -0.00000 -0.00000 0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 -0.00000 0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 -0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 -0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 -0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 -0.00000 0.00000 2.11567 A49 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 -0.00000 0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 0.00000 2.09083 A55 2.09983 0.00000 0.00000 -0.00000 0.00000 2.09984 A56 2.09248 -0.00000 -0.00000 0.00000 -0.00000 2.09248 A57 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 -0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 -0.00000 0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 -0.00000 0.00000 2.10878 A64 2.08246 -0.00000 -0.00000 0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 -0.00000 0.00000 2.09954 A67 2.14158 -0.00000 -0.00000 0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 A69 2.09513 -0.00000 -0.00000 0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 -0.00000 0.00000 2.08629 A71 2.10176 -0.00000 -0.00000 0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 -0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 -0.00000 0.00000 2.10038 A77 2.12029 0.00000 -0.00000 0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 -0.00000 0.00000 0.00000 2.08249 A79 2.11971 0.00000 0.00000 -0.00000 0.00000 2.11971 A80 2.08099 0.00000 -0.00000 0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 -0.00000 0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 0.00000 2.05192 A83 2.14773 0.00000 -0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 -0.00000 0.00000 3.14276 D1 0.00066 -0.00000 -0.00000 0.00000 -0.00000 0.00066 D2 3.11693 -0.00000 -0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 -0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00001 0.00000 0.00001 1.26255 D6 -0.84226 -0.00000 0.00001 0.00000 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00001 -2.94039 D8 0.00211 -0.00000 -0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 -0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 -0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56872 -0.00000 -0.00003 -0.00001 -0.00004 -1.56876 D15 2.56800 -0.00000 -0.00003 -0.00001 -0.00004 2.56796 D16 0.52852 -0.00000 -0.00003 -0.00001 -0.00004 0.52848 D17 1.53703 -0.00000 -0.00003 -0.00001 -0.00004 1.53699 D18 -0.60943 -0.00000 -0.00003 -0.00001 -0.00004 -0.60948 D19 -2.64891 -0.00000 -0.00004 -0.00001 -0.00004 -2.64896 D20 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 -0.00000 0.00000 -0.00000 3.13365 D22 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 -0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 -0.00000 -0.00000 -3.12401 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0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 -0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 -0.00000 -0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.529553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977247 6.694370 2 9 0 -2.005381 10.811608 2.790461 3 9 0 2.380426 9.362867 -0.051221 4 8 0 1.084751 8.431535 4.468646 5 7 0 1.112908 11.206993 5.095361 6 7 0 2.111509 10.935098 5.962675 7 7 0 2.702811 12.624602 4.577930 8 7 0 -0.487057 7.380679 6.491404 9 7 0 3.763382 4.203135 11.978393 10 6 0 3.037977 11.809888 5.611633 11 6 0 1.483579 12.211735 4.279364 12 6 0 -0.111183 10.438715 5.109422 13 6 0 -0.054424 9.196623 4.176822 14 6 0 -1.350912 8.340588 4.375883 15 6 0 -1.363110 7.114366 3.453558 16 6 0 -1.472201 7.893354 5.806942 17 6 0 -2.182724 7.278565 8.051755 18 6 0 -0.862546 7.032627 7.771370 19 6 0 2.980405 4.686048 11.266886 20 6 0 0.125105 6.437949 8.682743 21 6 0 -0.109183 6.369120 10.064292 22 6 0 0.820815 5.793655 10.914434 23 6 0 2.016791 5.278603 10.393126 24 6 0 2.266425 5.349696 9.015732 25 6 0 1.326846 5.924536 8.174054 26 6 0 0.065205 9.648517 2.725254 27 6 0 1.182083 9.293448 1.967004 28 6 0 1.293239 9.720938 0.652484 29 6 0 0.324966 10.502241 0.040648 30 6 0 -0.793889 10.863898 0.784487 31 6 0 -0.902683 10.436145 2.097900 32 1 0 3.987960 11.865118 6.126189 33 1 0 0.841915 12.607201 3.504370 34 1 0 0.914040 7.995906 5.326336 35 1 0 -2.211650 8.972413 4.139675 36 1 0 -2.732899 7.070632 8.958190 37 1 0 -1.018906 6.784558 10.485366 38 1 0 0.632232 5.747683 11.981603 39 1 0 3.191818 4.952209 8.612745 40 1 0 1.515712 5.973332 7.107555 41 1 0 1.958470 8.684679 2.413067 42 1 0 0.446200 10.817715 -0.989490 43 1 0 -1.583712 11.472973 0.358729 44 1 0 -0.939515 11.090531 4.826710 45 1 0 -0.259685 10.114535 6.140908 46 1 0 -0.479553 6.497709 3.633355 47 1 0 -2.255038 6.509368 3.635954 48 1 0 -1.366246 7.421431 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793261 0.000000 5 N 5.441762 3.897771 5.612015 2.845476 0.000000 6 N 5.920255 5.198747 6.221831 3.090985 1.350321 7 N 7.628555 5.352482 5.672028 4.495762 2.192064 8 N 2.556261 5.270063 7.413331 2.768832 4.376015 9 N 9.350309 12.703095 13.162334 9.025006 10.171292 10 C 7.203495 5.864386 6.203887 4.066299 2.082285 11 C 6.599086 4.043517 5.260642 3.805891 1.346386 12 C 4.088020 3.017386 5.830763 2.422730 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499593 14 C 2.847954 3.007961 5.879387 2.439124 3.847640 15 C 3.716404 3.810749 5.599401 2.959283 5.057250 16 C 1.738193 4.230797 7.163818 2.935759 4.262551 17 C 1.715143 6.339957 9.530209 4.984416 5.918953 18 C 2.543650 6.355802 8.782928 4.081286 5.337488 19 C 8.190297 11.585781 12.261002 7.989884 9.170496 20 C 3.983503 7.641129 9.482813 4.759613 6.048872 21 C 4.700519 8.731545 10.839016 6.081964 7.041931 22 C 6.074956 9.958221 11.636892 6.969667 7.953060 23 C 6.765799 10.227048 11.220420 6.775629 8.001820 24 C 6.297189 9.318519 9.916056 5.618725 7.141977 25 C 4.981781 7.998143 8.977043 4.480369 6.117882 26 C 5.265521 2.375786 3.626384 2.357951 3.023894 27 C 6.424481 3.625302 2.348207 2.647750 3.667841 28 C 7.594248 4.079387 1.343648 4.033500 4.688287 29 C 7.840137 3.617692 2.351920 4.946945 5.164074 30 C 6.926090 2.344009 3.609401 4.797781 4.726227 31 C 5.605758 1.355196 4.068102 3.686298 3.693452 32 H 7.985868 6.939531 6.856080 4.792240 3.124365 33 H 6.789760 3.441063 5.053212 4.292434 2.136650 34 H 4.112712 4.783498 5.739076 0.977009 3.225520 35 H 2.843150 2.290320 6.229224 3.356639 4.118176 36 H 2.449579 7.250177 10.609897 6.048348 6.842599 37 H 4.424841 8.740814 11.367621 6.583223 7.290729 38 H 6.772131 10.820232 12.685211 7.990767 8.800877 39 H 7.122529 9.759223 9.755848 5.806807 7.471023 40 H 4.925248 7.378638 7.967732 3.632125 5.621600 41 H 6.562390 4.514240 2.590502 2.247859 3.777796 42 H 8.873689 4.505365 2.595797 5.991064 6.133633 43 H 7.366602 2.555098 4.509434 5.767361 5.456939 44 H 4.157039 2.315206 6.148256 3.360971 2.073204 45 H 3.491413 3.841726 6.773305 2.726987 2.042216 46 H 4.211112 4.652778 5.474002 2.623821 5.181771 47 H 3.465807 4.391635 6.574591 3.942371 5.961595 48 H 4.611164 3.471377 4.882537 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434636 6.429260 0.000000 9 N 9.178065 11.261118 7.633483 0.000000 10 C 1.321678 1.358174 5.728679 9.946082 0.000000 11 C 2.204004 1.321411 5.667066 11.340645 2.086282 12 C 2.432035 3.602659 3.376794 10.053729 3.471244 13 C 3.301944 4.417497 2.973570 10.018736 4.295437 14 C 4.608443 5.901379 2.478528 10.053491 5.729351 15 C 5.741658 6.939642 3.172837 10.364796 6.787840 16 C 4.703131 6.428523 1.304543 8.894709 5.976545 17 C 6.014559 8.032187 2.306601 7.760988 7.330948 18 C 5.229308 7.360708 1.378566 6.863255 6.534583 19 C 8.242588 10.384596 6.487646 1.162970 9.095840 20 C 5.618623 7.859309 2.462813 5.393770 6.839172 21 C 6.527088 8.782855 3.732501 4.832395 7.702775 22 C 7.253981 9.505526 4.877742 3.510052 8.320491 23 C 7.185666 9.394191 5.090325 2.592351 8.158627 24 C 6.367250 8.532806 4.251915 3.511815 7.342838 25 C 5.532778 7.727631 2.870872 4.834555 6.643143 26 C 4.040241 4.387079 4.430798 11.355584 4.673337 27 C 4.418624 4.497348 5.187958 11.523988 4.802097 28 C 5.508347 5.082056 6.537527 12.838379 5.656941 29 C 6.200767 5.544863 7.212197 13.928791 6.332949 30 C 5.938017 5.451349 6.692972 13.799928 6.235337 31 C 4.926540 4.892800 5.367635 12.579616 5.455483 32 H 2.100652 2.150704 6.345814 9.643895 1.081798 33 H 3.232811 2.148434 6.164826 12.287082 3.146260 34 H 3.236929 5.018430 1.923268 8.170296 4.374810 35 H 5.085781 6.138607 3.322419 10.949544 6.146260 36 H 6.882986 8.920774 3.350368 7.716594 8.183092 37 H 6.890662 9.102478 4.073077 5.635881 8.091077 38 H 8.082390 10.314732 5.836246 3.491381 9.116713 39 H 6.632111 8.682424 4.892001 3.495051 7.487196 40 H 5.126875 7.214403 2.524153 5.648955 6.214537 41 H 4.205654 4.556717 4.930908 10.716222 4.600336 42 H 7.149800 6.273221 8.285407 14.930585 7.160764 43 H 6.734105 6.123903 7.453806 14.712530 7.004749 44 H 3.259344 3.960026 4.091324 10.986357 4.117526 45 H 2.515483 4.185657 2.765595 9.230707 3.745521 46 H 5.641786 6.968392 2.991344 9.638840 6.671270 47 H 6.638332 7.928662 3.469659 10.542124 7.746924 48 H 6.090856 6.953586 4.180227 11.327958 6.995641 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386277 1.554270 0.000000 14 C 4.798899 2.545023 1.566302 0.000000 15 C 5.896505 3.919247 2.563506 1.534423 0.000000 16 C 5.451472 2.969473 2.523073 1.504214 2.481358 17 C 7.211718 4.789066 4.819099 3.915589 4.673558 18 C 6.672449 4.387704 4.272788 3.671321 4.347498 19 C 10.377953 8.975826 8.934455 8.921989 9.263419 20 C 7.387273 5.369412 5.286382 4.934339 5.478749 21 C 8.374869 6.411890 6.531468 6.147078 6.769750 22 C 9.255007 7.492887 7.598793 7.345469 7.885332 23 C 9.259088 7.685867 7.634347 7.544825 7.934189 24 C 8.374581 6.841811 6.603047 6.599906 6.872070 25 C 7.397436 5.642491 5.347179 5.237729 5.561892 26 C 3.316192 2.517892 1.524981 2.537842 2.998738 27 C 3.735547 3.585940 2.534092 3.623080 3.665549 28 C 4.403926 4.727780 3.809470 4.770807 4.657942 29 C 4.715027 5.087901 4.353908 5.125971 5.096592 30 C 4.383799 4.399083 3.851565 4.424420 4.637558 31 C 3.688598 3.113800 2.564738 3.127535 3.617184 32 H 3.130947 4.457736 5.221280 6.632453 7.638491 33 H 1.081084 2.861280 3.589939 4.875655 5.919118 34 H 4.381066 2.658090 1.923805 2.480357 3.077307 35 H 4.916040 2.739054 2.169165 1.093557 2.154789 36 H 8.130255 5.747208 5.878397 4.951789 5.672672 37 H 8.615750 6.563353 6.822464 6.313259 7.047948 38 H 10.091246 8.353760 8.560449 8.276653 8.864353 39 H 8.625369 7.299646 6.944822 7.075911 7.213841 40 H 6.849625 5.155479 4.630780 4.613400 4.789703 41 H 4.018546 3.824975 2.724823 3.863037 3.818560 42 H 5.547997 6.136045 5.437770 6.176811 6.060451 43 H 5.032437 5.080070 4.700885 5.099368 5.350148 44 H 2.725449 1.091295 2.189208 2.816856 4.227868 45 H 3.301904 1.091380 2.177689 2.730014 4.176172 46 H 6.076291 4.224452 2.785718 2.169520 1.092367 47 H 6.848959 4.712430 3.515193 2.172167 1.093082 48 H 5.880663 4.241901 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299707 6.767792 27 C 4.873460 7.239190 6.556103 10.533276 7.373753 28 C 6.128309 8.532099 7.909043 11.868538 8.753720 29 C 6.579229 8.992132 8.556429 12.919284 9.552184 30 C 5.874462 8.221719 7.968682 12.739381 9.100331 31 C 4.532895 6.859826 6.616179 11.498361 7.771878 32 H 6.759451 7.926008 7.041803 8.887124 7.135249 33 H 5.733876 7.630303 7.224151 11.294887 8.086349 34 H 2.436318 4.187175 3.172122 7.107402 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940127 37 H 4.829343 2.742440 2.729792 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890204 7.135927 6.276848 9.768497 6.907812 42 H 7.643536 10.058873 9.632880 13.936940 10.622502 43 H 6.519903 8.782626 8.670870 13.633833 9.877283 44 H 3.386230 5.145636 5.014333 9.892373 6.135872 45 H 2.552523 3.923282 3.538362 8.138937 4.486231 46 H 2.767247 4.799249 4.189987 8.574627 5.085814 47 H 2.690993 4.482878 4.394827 9.432152 5.580346 48 H 3.436270 5.707383 5.404080 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038866 7.930658 6.719315 27 C 8.705466 9.614342 9.370979 8.149450 7.063852 28 C 10.088786 10.997925 10.730237 9.486768 8.425427 29 C 10.851019 11.859843 11.718467 10.529488 9.386770 30 C 10.333762 11.442485 11.463917 10.369443 9.137862 31 C 8.979629 10.112094 10.194820 9.152684 7.889555 32 H 7.905771 8.355881 8.091627 7.332385 6.823913 33 H 9.102243 10.066474 10.126384 9.223650 8.166954 34 H 5.112890 6.007116 5.854243 4.737406 3.545488 35 H 6.804306 8.074509 8.404141 7.546732 6.171444 36 H 2.932484 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051272 8.676757 7.403522 6.419215 42 H 11.928308 12.926133 12.755880 11.546294 10.425415 43 H 11.064424 12.225355 12.329759 11.281035 10.016776 44 H 7.100242 8.259300 8.573403 7.796354 6.559620 45 H 5.426207 6.528708 6.830076 6.111426 4.920046 46 H 6.442877 7.429722 7.308383 6.150472 4.920321 47 H 6.778487 7.934065 8.088429 7.122533 5.810876 48 H 7.832887 8.935624 8.935810 7.822514 6.540397 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645147 5.637841 6.466875 7.232481 7.238944 33 H 3.156598 3.668810 4.082580 4.086008 3.621149 34 H 3.196446 3.611173 4.996441 5.879390 5.636558 35 H 2.764376 4.042399 5.000504 5.057353 4.104273 36 H 7.302354 8.315328 9.603055 10.032400 9.217270 37 H 8.342476 9.148846 10.519217 11.167780 10.526097 38 H 10.060716 10.637997 12.023836 12.856385 12.392937 39 H 8.154359 8.188484 9.471597 10.606722 10.588464 40 H 5.900467 6.128600 7.467395 8.477621 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739523 3.988560 4.927996 4.985117 4.051190 45 H 3.462574 4.491588 5.717455 6.140465 5.434903 46 H 3.324003 3.654300 4.734721 5.439767 5.222879 47 H 4.008386 4.727610 5.639641 5.960343 5.406270 48 H 2.666759 3.192204 3.928294 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495188 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435995 5.005951 4.958710 0.000000 35 H 2.832800 7.123843 4.789526 3.483054 0.000000 36 H 7.857478 8.727959 8.554359 5.229403 5.206396 37 H 9.148617 8.359618 9.279016 5.640855 6.817415 38 H 11.046503 9.108775 10.906899 7.030398 8.943287 39 H 9.448900 7.389527 9.498234 5.025222 8.085040 40 H 7.131759 6.464382 7.579259 2.761441 5.629922 41 H 3.369445 5.293515 4.221826 3.170549 4.522595 42 H 3.390731 8.017107 4.853208 6.933335 6.064457 43 H 2.136240 8.028754 4.131004 6.557886 4.576315 44 H 2.806418 5.154477 2.687446 3.641702 2.564522 45 H 4.106434 4.594262 3.791866 2.555337 3.019858 46 H 4.248287 7.414983 6.252104 2.655726 3.062789 47 H 4.428776 8.594205 6.840468 3.887190 2.514400 48 H 3.065555 7.890627 5.742566 3.750283 2.475835 36 37 38 39 40 36 H 0.000000 37 H 2.313412 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212961 8.811200 10.096620 7.340878 5.439270 42 H 11.095208 12.250927 13.927996 11.582120 9.496001 43 H 9.728924 11.173585 13.144601 11.552265 9.241164 44 H 6.036965 7.111125 9.066913 8.311497 6.116872 45 H 4.828997 5.526254 7.347015 6.683746 4.608253 46 H 5.810308 6.879190 8.455285 6.376666 4.040559 47 H 5.373041 6.965501 8.863766 7.540652 5.153436 48 H 6.703480 8.112982 9.925167 8.087681 5.702438 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473490 5.985217 4.530353 0.000000 45 H 4.567439 7.199675 6.085392 1.772528 0.000000 46 H 3.495124 6.394541 6.057688 4.767565 4.406540 47 H 4.897049 6.874102 5.985671 4.912796 4.822184 48 H 3.556628 5.132393 4.544119 4.416973 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2589332438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-115556.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000007 0.000005 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2642 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2849 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 3 cycles NFock= 3 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 -0.000000053 -0.000000103 -0.000000134 2 9 0.000000245 0.000000540 0.000000396 3 9 0.000000206 0.000000892 0.000000254 4 8 0.000000026 0.000000052 0.000000055 5 7 -0.000000153 0.000000069 0.000000329 6 7 0.000000321 -0.000000351 0.000000668 7 7 -0.000000022 -0.000000116 0.000000906 8 7 0.000000050 -0.000000183 -0.000000143 9 7 -0.000000418 -0.000001299 -0.000000640 10 6 0.000000234 0.000000073 0.000000441 11 6 0.000000492 0.000000453 0.000000734 12 6 0.000000047 -0.000000016 0.000000217 13 6 0.000000160 0.000000111 0.000000235 14 6 0.000000059 0.000000231 -0.000000184 15 6 -0.000000011 0.000000458 -0.000000306 16 6 -0.000000168 0.000000090 -0.000000255 17 6 -0.000000100 -0.000000319 -0.000000395 18 6 -0.000000228 -0.000000423 -0.000000164 19 6 -0.000000191 -0.000001231 -0.000000439 20 6 -0.000000214 -0.000000537 -0.000000393 21 6 -0.000000269 -0.000000786 -0.000000498 22 6 -0.000000457 -0.000000912 -0.000000418 23 6 -0.000000365 -0.000000921 -0.000000515 24 6 -0.000000247 -0.000000692 -0.000000672 25 6 -0.000000274 -0.000000476 -0.000000412 26 6 0.000000110 0.000000549 0.000000198 27 6 0.000000280 0.000000557 0.000000066 28 6 0.000000193 0.000000855 0.000000172 29 6 0.000000294 0.000000938 0.000000384 30 6 0.000000331 0.000000847 0.000000350 31 6 0.000000058 0.000000684 0.000000242 32 1 0.000000060 -0.000000302 0.000000724 33 1 0.000000222 0.000000303 0.000000815 34 1 -0.000000052 0.000000042 -0.000000065 35 1 0.000000063 0.000000418 -0.000000053 36 1 -0.000000166 -0.000000492 -0.000000402 37 1 -0.000000232 -0.000000844 -0.000000354 38 1 -0.000000338 -0.000001178 -0.000000450 39 1 -0.000000225 -0.000000695 -0.000000517 40 1 -0.000000152 -0.000000350 -0.000000401 41 1 0.000000105 0.000000477 0.000000111 42 1 0.000000328 0.000001133 0.000000429 43 1 0.000000310 0.000000975 0.000000467 44 1 0.000000052 0.000000143 0.000000367 45 1 0.000000036 -0.000000053 0.000000346 46 1 0.000000010 0.000000357 -0.000000388 47 1 -0.000000016 0.000000420 -0.000000437 48 1 0.000000061 0.000000614 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000056 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= -5.18D-11 DEPred=-2.53D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.55321973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 -0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96931 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.906620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977249 6.694370 2 9 0 -2.005365 10.811611 2.790476 3 9 0 2.380431 9.362866 -0.051221 4 8 0 1.084758 8.431517 4.468645 5 7 0 1.112913 11.207002 5.095344 6 7 0 2.111563 10.935089 5.962596 7 7 0 2.702761 12.624667 4.577896 8 7 0 -0.487055 7.380673 6.491409 9 7 0 3.763362 4.203118 11.978409 10 6 0 3.037995 11.809914 5.611545 11 6 0 1.483523 12.211788 4.279373 12 6 0 -0.111164 10.438702 5.109431 13 6 0 -0.054411 9.196614 4.176827 14 6 0 -1.350904 8.340585 4.375886 15 6 0 -1.363106 7.114364 3.453561 16 6 0 -1.472197 7.893351 5.806946 17 6 0 -2.182727 7.278564 8.051756 18 6 0 -0.862549 7.032621 7.771374 19 6 0 2.980388 4.686034 11.266901 20 6 0 0.125099 6.437941 8.682749 21 6 0 -0.109195 6.369109 10.064297 22 6 0 0.820799 5.793642 10.914442 23 6 0 2.016777 5.278591 10.393138 24 6 0 2.266416 5.349687 9.015745 25 6 0 1.326841 5.924529 8.174064 26 6 0 0.065217 9.648513 2.725260 27 6 0 1.182092 9.293443 1.967006 28 6 0 1.293247 9.720938 0.652487 29 6 0 0.324974 10.502245 0.040655 30 6 0 -0.793878 10.863903 0.784498 31 6 0 -0.902671 10.436146 2.097910 32 1 0 3.988003 11.865140 6.126057 33 1 0 0.841811 12.607276 3.504429 34 1 0 0.914048 7.995891 5.326336 35 1 0 -2.211638 8.972415 4.139678 36 1 0 -2.732904 7.070631 8.958190 37 1 0 -1.018920 6.784546 10.485369 38 1 0 0.632211 5.747667 11.981610 39 1 0 3.191812 4.952201 8.612761 40 1 0 1.515712 5.973327 7.107566 41 1 0 1.958478 8.684672 2.413066 42 1 0 0.446207 10.817722 -0.989481 43 1 0 -1.583700 11.472981 0.358745 44 1 0 -0.939511 11.090508 4.826739 45 1 0 -0.259641 10.114518 6.140920 46 1 0 -0.479550 6.497706 3.633354 47 1 0 -2.255035 6.509367 3.635958 48 1 0 -1.366245 7.421430 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246170 4.793263 0.000000 5 N 5.441773 3.897743 5.612002 2.845498 0.000000 6 N 5.920304 5.198720 6.221750 3.090969 1.350321 7 N 7.628565 5.352428 5.672034 4.495817 2.192064 8 N 2.556261 5.270058 7.413338 2.768835 4.376036 9 N 9.350309 12.703090 13.162351 9.025011 10.171325 10 C 7.203535 5.864343 6.203818 4.066315 2.082285 11 C 6.599076 4.043470 5.260689 3.805954 1.346386 12 C 4.088019 3.017385 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499595 14 C 2.847954 3.007959 5.879387 2.439124 3.847642 15 C 3.716403 3.810750 5.599404 2.959279 5.057253 16 C 1.738193 4.230792 7.163821 2.935761 4.262563 17 C 1.715142 6.339949 9.530213 4.984421 5.918973 18 C 2.543650 6.355796 8.782935 4.081291 5.337513 19 C 8.190297 11.585776 12.261019 7.989890 9.170529 20 C 3.983503 7.641123 9.482824 4.759618 6.048900 21 C 4.700518 8.731538 10.839028 6.081971 7.041963 22 C 6.074955 9.958215 11.636906 6.969674 7.953094 23 C 6.765799 10.227043 11.220436 6.775634 8.001853 24 C 6.297189 9.318514 9.916071 5.618728 7.142006 25 C 4.981782 7.998137 8.977056 4.480371 6.117909 26 C 5.265521 2.375786 3.626384 2.357952 3.023880 27 C 6.424482 3.625303 2.348207 2.647752 3.667831 28 C 7.594248 4.079387 1.343648 4.033501 4.688270 29 C 7.840134 3.617693 2.351920 4.946946 5.164049 30 C 6.926085 2.344010 3.609401 4.797782 4.726199 31 C 5.605753 1.355196 4.068102 3.686299 3.693428 32 H 7.985923 6.939487 6.855978 4.792245 3.124365 33 H 6.789723 3.441010 5.053336 4.292517 2.136650 34 H 4.112717 4.783496 5.739078 0.977009 3.225544 35 H 2.843150 2.290314 6.229220 3.356638 4.118169 36 H 2.449579 7.250169 10.609902 6.048353 6.842620 37 H 4.424840 8.740807 11.367632 6.583232 7.290761 38 H 6.772130 10.820226 12.685226 7.990775 8.800913 39 H 7.122529 9.759218 9.755865 5.806808 7.471049 40 H 4.925249 7.378634 7.967744 3.632123 5.621622 41 H 6.562394 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133607 43 H 7.366594 2.555098 4.509434 5.767361 5.456907 44 H 4.157008 2.315209 6.148272 3.360971 2.073201 45 H 3.491432 3.841740 6.773299 2.726977 2.042218 46 H 4.211114 4.652777 5.474005 2.623814 5.181777 47 H 3.465805 4.391638 6.574594 3.942367 5.961598 48 H 4.611162 3.471381 4.882541 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434674 6.429303 0.000000 9 N 9.178119 11.261215 7.633483 0.000000 10 C 1.321678 1.358174 5.728728 9.946178 0.000000 11 C 2.204004 1.321411 5.667094 11.340706 2.086281 12 C 2.432037 3.602658 3.376788 10.053721 3.471245 13 C 3.301926 4.417511 2.973570 10.018736 4.295432 14 C 4.608446 5.901386 2.478528 10.053492 5.729357 15 C 5.741649 6.939658 3.172840 10.364799 6.787841 16 C 4.703162 6.428544 1.304543 8.894709 5.976577 17 C 6.014624 8.032218 2.306601 7.760989 7.331010 18 C 5.229367 7.360755 1.378567 6.863255 6.534649 19 C 8.242645 10.384689 6.487647 1.162970 9.095935 20 C 5.618685 7.859373 2.462813 5.393771 6.839251 21 C 6.527165 8.782921 3.732501 4.832395 7.702867 22 C 7.254056 9.505604 4.877742 3.510052 8.320589 23 C 7.185726 9.394278 5.090325 2.592351 8.158719 24 C 6.367292 8.532891 4.251915 3.511815 7.342918 25 C 5.532820 7.727706 2.870872 4.834555 6.643216 26 C 4.040193 4.387071 4.430800 11.355588 4.673298 27 C 4.418559 4.497358 5.187964 11.523999 4.802048 28 C 5.508272 5.082047 6.537532 12.838392 5.656874 29 C 6.200697 5.544826 7.212200 13.928800 6.332874 30 C 5.937959 5.451297 6.692971 13.799932 6.235269 31 C 4.926495 4.892760 5.367634 12.579617 5.455431 32 H 2.100652 2.150704 6.345871 9.644018 1.081798 33 H 3.232811 2.148434 6.164845 12.287134 3.146259 34 H 3.236936 5.018488 1.923273 8.170299 4.374845 35 H 5.085783 6.138591 3.322419 10.949544 6.146255 36 H 6.883057 8.920804 3.350368 7.716594 8.183160 37 H 6.890748 9.102536 4.073077 5.635882 8.091171 38 H 8.082472 10.314809 5.836246 3.491382 9.116817 39 H 6.632139 8.682514 4.892001 3.495051 7.487268 40 H 5.126897 7.214474 2.524153 5.648954 6.214593 41 H 4.205589 4.556754 4.930916 10.716236 4.600301 42 H 7.149725 6.273179 8.285409 14.930595 7.160682 43 H 6.734052 6.123836 7.453804 14.712531 7.004677 44 H 3.259353 3.960015 4.091298 10.986334 4.117527 45 H 2.515502 4.185657 2.765586 9.230681 3.745532 46 H 5.641773 6.968423 2.991348 9.638847 6.671276 47 H 6.638332 7.928675 3.469659 10.542124 7.746930 48 H 6.090834 6.953593 4.180230 11.327964 6.995627 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386301 1.554270 0.000000 14 C 4.798906 2.545022 1.566302 0.000000 15 C 5.896524 3.919246 2.563506 1.534423 0.000000 16 C 5.451482 2.969469 2.523073 1.504214 2.481359 17 C 7.211724 4.789063 4.819100 3.915589 4.673558 18 C 6.672473 4.387700 4.272789 3.671321 4.347500 19 C 10.378011 8.975818 8.934455 8.921990 9.263423 20 C 7.387310 5.369405 5.286382 4.934340 5.478751 21 C 8.374902 6.411886 6.531469 6.147078 6.769751 22 C 9.255049 7.492882 7.598794 7.345470 7.885334 23 C 9.259142 7.685860 7.634347 7.544826 7.934192 24 C 8.374638 6.841801 6.603046 6.599906 6.872075 25 C 7.397486 5.642481 5.347178 5.237729 5.561896 26 C 3.316209 2.517892 1.524982 2.537842 2.998740 27 C 3.735591 3.585940 2.534092 3.623080 3.665551 28 C 4.403957 4.727780 3.809470 4.770808 4.657945 29 C 4.715030 5.087902 4.353908 5.125970 5.096594 30 C 4.383777 4.399084 3.851565 4.424418 4.637559 31 C 3.688578 3.113800 2.564738 3.127533 3.617185 32 H 3.130946 4.457737 5.221268 6.632459 7.638487 33 H 1.081084 2.861277 3.589979 4.875663 5.919150 34 H 4.381121 2.658088 1.923803 2.480358 3.077306 35 H 4.916022 2.739053 2.169164 1.093557 2.154789 36 H 8.130257 5.747205 5.878398 4.951789 5.672671 37 H 8.615774 6.563351 6.822467 6.313260 7.047948 38 H 10.091285 8.353757 8.560451 8.276654 8.864354 39 H 8.625434 7.299634 6.944820 7.075911 7.213846 40 H 6.849679 5.155467 4.630777 4.613401 4.789709 41 H 4.018611 3.824974 2.724823 3.863039 3.818562 42 H 5.547997 6.136045 5.437770 6.176810 6.060453 43 H 5.032397 5.080071 4.700885 5.099365 5.350149 44 H 2.725431 1.091295 2.189206 2.816839 4.227856 45 H 3.301897 1.091380 2.177689 2.730024 4.176177 46 H 6.076325 4.224448 2.785715 2.169520 1.092367 47 H 6.848972 4.712429 3.515193 2.172167 1.093082 48 H 5.880681 4.241902 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406941 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544714 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759072 10.299711 6.767794 27 C 4.873463 7.239194 6.556109 10.533287 7.373760 28 C 6.128310 8.532102 7.909049 11.868550 8.753728 29 C 6.579229 8.992131 8.556431 12.919292 9.552188 30 C 5.874459 8.221715 7.968681 12.739384 9.100331 31 C 4.532892 6.859822 6.616177 11.498362 7.771877 32 H 6.759491 7.926090 7.041886 8.887246 7.135349 33 H 5.733873 7.630281 7.224157 11.294935 8.086370 34 H 2.436322 4.187181 3.172128 7.107406 3.783538 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742439 2.729791 4.583559 2.162950 38 H 6.867239 5.070628 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890208 7.135933 6.276857 9.768510 6.907822 42 H 7.643535 10.058872 9.632882 13.936950 10.622506 43 H 6.519898 8.782619 8.670867 13.633834 9.877281 44 H 3.386203 5.145604 5.014304 9.892350 6.135845 45 H 2.552530 3.923288 3.538356 8.138913 4.486217 46 H 2.767250 4.799252 4.189992 8.574634 5.085819 47 H 2.690992 4.482875 4.394825 9.432152 5.580345 48 H 3.436271 5.707382 5.404082 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411957 1.386243 0.000000 26 C 8.040297 9.082601 9.038870 7.930661 6.719318 27 C 8.705474 9.614351 9.370989 8.149459 7.063860 28 C 10.088794 10.997935 10.730248 9.486779 8.425436 29 C 10.851023 11.859849 11.718475 10.529495 9.386776 30 C 10.333761 11.442486 11.463920 10.369445 9.137864 31 C 8.979628 10.112093 10.194821 9.152684 7.889555 32 H 7.905892 8.356010 8.091746 7.332482 6.824000 33 H 9.102253 10.066496 10.126425 9.223703 8.166998 34 H 5.112897 6.007123 5.854248 4.737408 3.545490 35 H 6.804306 8.074509 8.404142 7.546732 6.171444 36 H 2.932482 4.252814 5.275410 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395396 2.143276 1.084192 41 H 8.257023 9.051285 8.676770 7.403534 6.419226 42 H 11.928312 12.926140 12.755888 11.546303 10.425422 43 H 11.064421 12.225353 12.329759 11.281036 10.016776 44 H 7.100214 8.259274 8.573379 7.796330 6.559595 45 H 5.426196 6.528693 6.830053 6.111399 4.920022 46 H 6.442881 7.429727 7.308390 6.150480 4.920328 47 H 6.778484 7.934063 8.088429 7.122534 5.810877 48 H 7.832889 8.935627 8.935815 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645096 5.637771 6.466783 7.232384 7.238861 33 H 3.156657 3.668917 4.082685 4.086075 3.621168 34 H 3.196447 3.611175 4.996443 5.879391 5.636559 35 H 2.764372 4.042396 5.000500 5.057347 4.104266 36 H 7.302354 8.315332 9.603057 10.032398 9.217265 37 H 8.342479 9.148854 10.519224 11.167783 10.526095 38 H 10.060720 10.638007 12.023846 12.856391 12.392938 39 H 8.154362 8.188493 9.471608 10.606731 10.588468 40 H 5.900469 6.128607 7.467403 8.477628 8.320644 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739533 3.988573 4.928012 4.985135 4.051206 45 H 3.462575 4.491583 5.717452 6.140467 5.434910 46 H 3.324003 3.654302 4.734723 5.439768 5.222878 47 H 4.008389 4.727613 5.639644 5.960346 5.406273 48 H 2.666762 3.192208 3.928298 4.235707 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495128 0.000000 33 H 3.120148 4.161997 0.000000 34 H 4.435995 5.005980 4.958773 0.000000 35 H 2.832794 7.123841 4.789500 3.483055 0.000000 36 H 7.857473 8.728052 8.554328 5.229410 5.206396 37 H 9.148615 8.359744 9.279010 5.640863 6.817415 38 H 11.046503 9.108914 10.906913 7.030406 8.943287 39 H 9.448901 7.389611 9.498302 5.025221 8.085040 40 H 7.131758 6.464445 7.579315 2.761439 5.629922 41 H 3.369445 5.293453 4.221948 3.170551 4.522594 42 H 3.390731 8.017000 4.853271 6.933336 6.064451 43 H 2.136240 8.028671 4.130988 6.557886 4.576308 44 H 2.806431 5.154481 2.687415 3.641693 2.564503 45 H 4.106442 4.594277 3.791850 2.555322 3.019878 46 H 4.248286 7.414981 6.252157 2.655723 3.062789 47 H 4.428778 8.594209 6.840487 3.887187 2.514403 48 H 3.065558 7.890605 5.742605 3.750283 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212968 8.811212 10.096634 7.340890 5.439279 42 H 11.095206 12.250930 13.928003 11.582130 9.496008 43 H 9.728916 11.173581 13.144599 11.552267 9.241165 44 H 6.036933 7.111097 9.066887 8.311474 6.116848 45 H 4.829005 5.526251 7.347002 6.683715 4.608225 46 H 5.810311 6.879193 8.455290 6.376674 4.040567 47 H 5.373037 6.965496 8.863763 7.540655 5.153439 48 H 6.703479 8.112982 9.925169 8.087689 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473500 5.985235 4.530368 0.000000 45 H 4.567429 7.199676 6.085401 1.772527 0.000000 46 H 3.495126 6.394542 6.057688 4.767553 4.406537 47 H 4.897051 6.874105 5.985673 4.912781 4.822193 48 H 3.556632 5.132397 4.544121 4.416968 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297528 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2579734351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000001 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 983. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2818 2697. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000043 -0.000000018 -0.000000414 2 9 0.000000183 0.000000560 0.000000297 3 9 0.000000273 0.000000884 0.000000171 4 8 0.000000181 0.000000134 -0.000000051 5 7 0.000000249 -0.000000126 0.000000552 6 7 -0.000000109 0.000000224 0.000000284 7 7 0.000000645 0.000000120 0.000001000 8 7 -0.000000278 -0.000000060 -0.000000270 9 7 -0.000000509 -0.000001222 -0.000000733 10 6 0.000000194 -0.000000253 0.000000797 11 6 -0.000000089 -0.000000095 0.000000698 12 6 -0.000000022 0.000000067 0.000000464 13 6 -0.000000150 0.000000465 -0.000000112 14 6 -0.000000015 0.000000423 -0.000000088 15 6 0.000000104 0.000000318 -0.000000288 16 6 0.000000085 -0.000000165 -0.000000044 17 6 -0.000000179 -0.000000431 -0.000000105 18 6 -0.000000024 -0.000000252 -0.000000668 19 6 -0.000000167 -0.000001288 -0.000000346 20 6 -0.000000150 -0.000000626 -0.000000326 21 6 -0.000000264 -0.000000813 -0.000000313 22 6 -0.000000376 -0.000000942 -0.000000438 23 6 -0.000000390 -0.000000868 -0.000000708 24 6 -0.000000232 -0.000000727 -0.000000512 25 6 -0.000000210 -0.000000499 -0.000000418 26 6 0.000000091 0.000000471 0.000000248 27 6 0.000000031 0.000000643 0.000000263 28 6 0.000000271 0.000000738 0.000000387 29 6 0.000000221 0.000000987 0.000000316 30 6 0.000000250 0.000000887 0.000000323 31 6 0.000000368 0.000000577 0.000000470 32 1 0.000000116 -0.000000232 0.000000714 33 1 0.000000152 0.000000371 0.000000543 34 1 0.000000024 -0.000000073 0.000000062 35 1 0.000000014 0.000000271 -0.000000007 36 1 -0.000000208 -0.000000477 -0.000000353 37 1 -0.000000254 -0.000000834 -0.000000340 38 1 -0.000000329 -0.000001172 -0.000000459 39 1 -0.000000261 -0.000000681 -0.000000527 40 1 -0.000000174 -0.000000348 -0.000000403 41 1 0.000000152 0.000000456 0.000000042 42 1 0.000000318 0.000001136 0.000000389 43 1 0.000000300 0.000000984 0.000000443 44 1 0.000000164 0.000000204 0.000000363 45 1 0.000000095 -0.000000182 0.000000162 46 1 -0.000000081 0.000000362 -0.000000409 47 1 -0.000000034 0.000000459 -0.000000430 48 1 0.000000064 0.000000641 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000076 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= 2.59D-11 DEPred=-2.91D-11 R=-8.92D-01 Trust test=-8.92D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-7.04168044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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=T Rises=F RFO-DIIS coefs: 0.47156 0.52844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 -0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 -0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 -0.00000 0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 -0.00000 0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 -0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 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-0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 -0.00000 0.00000 0.00000 -3.13362 D99 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 -0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 -0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 -0.00000 0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 -0.00000 0.00000 -0.00000 3.12795 D107 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 -0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 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 0.000018 0.000004 NO Predicted change in Energy=-2.731316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977250 6.694371 2 9 0 -2.005372 10.811608 2.790468 3 9 0 2.380429 9.362864 -0.051220 4 8 0 1.084755 8.431528 4.468648 5 7 0 1.112909 11.207000 5.095352 6 7 0 2.111533 10.935099 5.962638 7 7 0 2.702786 12.624637 4.577912 8 7 0 -0.487056 7.380677 6.491407 9 7 0 3.763372 4.203121 11.978398 10 6 0 3.037983 11.809906 5.611591 11 6 0 1.483551 12.211763 4.279366 12 6 0 -0.111174 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350908 8.340588 4.375885 15 6 0 -1.363108 7.114365 3.453561 16 6 0 -1.472199 7.893354 5.806945 17 6 0 -2.182725 7.278566 8.051756 18 6 0 -0.862547 7.032625 7.771373 19 6 0 2.980396 4.686037 11.266892 20 6 0 0.125102 6.437944 8.682746 21 6 0 -0.109188 6.369115 10.064294 22 6 0 0.820808 5.793648 10.914438 23 6 0 2.016784 5.278594 10.393131 24 6 0 2.266420 5.349688 9.015736 25 6 0 1.326843 5.924530 8.174058 26 6 0 0.065211 9.648515 2.725257 27 6 0 1.182089 9.293445 1.967006 28 6 0 1.293244 9.720936 0.652486 29 6 0 0.324970 10.502240 0.040651 30 6 0 -0.793883 10.863898 0.784492 31 6 0 -0.902677 10.436144 2.097904 32 1 0 3.987977 11.865136 6.126128 33 1 0 0.841865 12.607237 3.504394 34 1 0 0.914044 7.995901 5.326339 35 1 0 -2.211644 8.972414 4.139676 36 1 0 -2.732900 7.070633 8.958191 37 1 0 -1.018911 6.784554 10.485368 38 1 0 0.632224 5.747675 11.981606 39 1 0 3.191813 4.952200 8.612751 40 1 0 1.515710 5.973327 7.107559 41 1 0 1.958475 8.684676 2.413068 42 1 0 0.446204 10.817714 -0.989486 43 1 0 -1.583706 11.472974 0.358736 44 1 0 -0.939514 11.090521 4.826722 45 1 0 -0.259665 10.114529 6.140913 46 1 0 -0.479551 6.497708 3.633356 47 1 0 -2.255036 6.509368 3.635958 48 1 0 -1.366246 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793263 0.000000 5 N 5.441767 3.897756 5.612009 2.845487 0.000000 6 N 5.920278 5.198733 6.221794 3.090979 1.350321 7 N 7.628559 5.352456 5.672032 4.495790 2.192064 8 N 2.556261 5.270059 7.413334 2.768832 4.376027 9 N 9.350309 12.703093 13.162341 9.025008 10.171313 10 C 7.203514 5.864364 6.203856 4.066308 2.082285 11 C 6.599081 4.043493 5.260665 3.805922 1.346386 12 C 4.088019 3.017383 5.830763 2.422731 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716403 3.810748 5.599402 2.959282 5.057252 16 C 1.738193 4.230794 7.163819 2.935759 4.262558 17 C 1.715142 6.339952 9.530210 4.984417 5.918963 18 C 2.543650 6.355799 8.782931 4.081287 5.337501 19 C 8.190297 11.585779 12.261009 7.989886 9.170517 20 C 3.983503 7.641125 9.482817 4.759615 6.048888 21 C 4.700519 8.731541 10.839021 6.081966 7.041949 22 C 6.074956 9.958218 11.636897 6.969669 7.953079 23 C 6.765799 10.227046 11.220426 6.775630 8.001840 24 C 6.297189 9.318516 9.916062 5.618726 7.141996 25 C 4.981781 7.998139 8.977048 4.480369 6.117899 26 C 5.265521 2.375785 3.626384 2.357952 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667837 28 C 7.594247 4.079387 1.343648 4.033501 4.688279 29 C 7.840135 3.617692 2.351920 4.946946 5.164061 30 C 6.926087 2.344010 3.609401 4.797782 4.726213 31 C 5.605755 1.355196 4.068102 3.686299 3.693439 32 H 7.985894 6.939509 6.856034 4.792244 3.124366 33 H 6.789742 3.441037 5.053270 4.292474 2.136650 34 H 4.112713 4.783496 5.739078 0.977009 3.225532 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449579 7.250172 10.609899 6.048349 6.842610 37 H 4.424841 8.740810 11.367625 6.583226 7.290746 38 H 6.772131 10.820229 12.685217 7.990769 8.800897 39 H 7.122529 9.759220 9.755855 5.806807 7.471042 40 H 4.925248 7.378635 7.967736 3.632124 5.621615 41 H 6.562392 4.514240 2.590502 2.247861 3.777797 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366597 2.555099 4.509434 5.767361 5.456922 44 H 4.157024 2.315205 6.148263 3.360971 2.073203 45 H 3.491421 3.841731 6.773302 2.726982 2.042217 46 H 4.211114 4.652776 5.474003 2.623818 5.181775 47 H 3.465806 4.391635 6.574592 3.942370 5.961597 48 H 4.611163 3.471377 4.882539 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429282 0.000000 9 N 9.178097 11.261171 7.633483 0.000000 10 C 1.321678 1.358174 5.728704 9.946135 0.000000 11 C 2.204004 1.321411 5.667081 11.340680 2.086281 12 C 2.432036 3.602659 3.376793 10.053729 3.471245 13 C 3.301936 4.417504 2.973569 10.018737 4.295435 14 C 4.608445 5.901383 2.478528 10.053491 5.729355 15 C 5.741655 6.939650 3.172838 10.364796 6.787842 16 C 4.703147 6.428534 1.304543 8.894709 5.976562 17 C 6.014591 8.032203 2.306601 7.760989 7.330979 18 C 5.229338 7.360732 1.378566 6.863256 6.534616 19 C 8.242622 10.384647 6.487647 1.162970 9.095892 20 C 5.618656 7.859343 2.462813 5.393771 6.839214 21 C 6.527128 8.782889 3.732501 4.832395 7.702822 22 C 7.254020 9.505567 4.877742 3.510052 8.320542 23 C 7.185700 9.394238 5.090325 2.592351 8.158677 24 C 6.367277 8.532853 4.251915 3.511816 7.342883 25 C 5.532804 7.727672 2.870872 4.834555 6.643184 26 C 4.040219 4.387076 4.430798 11.355585 4.673319 27 C 4.418594 4.497354 5.187961 11.523992 4.802075 28 C 5.508312 5.082053 6.537529 12.838384 5.656911 29 C 6.200734 5.544846 7.212198 13.928794 6.332914 30 C 5.937989 5.451324 6.692971 13.799930 6.235305 31 C 4.926518 4.892780 5.367633 12.579616 5.455458 32 H 2.100652 2.150704 6.345843 9.643962 1.081798 33 H 3.232811 2.148434 6.164837 12.287112 3.146260 34 H 3.236934 5.018459 1.923270 8.170297 4.374829 35 H 5.085782 6.138599 3.322419 10.949545 6.146257 36 H 6.883020 8.920789 3.350368 7.716594 8.183125 37 H 6.890704 9.102507 4.073077 5.635882 8.091123 38 H 8.082432 10.314772 5.836246 3.491381 9.116766 39 H 6.632133 8.682474 4.892001 3.495051 7.487240 40 H 5.126893 7.214443 2.524153 5.648955 6.214571 41 H 4.205625 4.556736 4.930912 10.716227 4.600321 42 H 7.149765 6.273202 8.285407 14.930589 7.160726 43 H 6.734079 6.123870 7.453804 14.712531 7.004715 44 H 3.259348 3.960021 4.091313 10.986350 4.117526 45 H 2.515491 4.185657 2.765593 9.230699 3.745527 46 H 5.641783 6.968408 2.991346 9.638841 6.671275 47 H 6.638333 7.928669 3.469658 10.542122 7.746928 48 H 6.090848 6.953590 4.180228 11.327960 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896514 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969471 2.523073 1.504214 2.481359 17 C 7.211722 4.789065 4.819099 3.915589 4.673558 18 C 6.672462 4.387703 4.272788 3.671321 4.347499 19 C 10.377986 8.975826 8.934455 8.921990 9.263420 20 C 7.387294 5.369411 5.286382 4.934339 5.478749 21 C 8.374888 6.411890 6.531468 6.147078 6.769750 22 C 9.255031 7.492887 7.598793 7.345469 7.885332 23 C 9.259118 7.685866 7.634347 7.544825 7.934189 24 C 8.374613 6.841810 6.603047 6.599906 6.872070 25 C 7.397464 5.642490 5.347179 5.237729 5.561892 26 C 3.316200 2.517892 1.524981 2.537841 2.998739 27 C 3.735568 3.585940 2.534092 3.623080 3.665550 28 C 4.403941 4.727779 3.809470 4.770807 4.657943 29 C 4.715028 5.087901 4.353908 5.125969 5.096592 30 C 4.383788 4.399083 3.851565 4.424418 4.637557 31 C 3.688588 3.113799 2.564737 3.127533 3.617183 32 H 3.130946 4.457737 5.221275 6.632457 7.638491 33 H 1.081084 2.861279 3.589958 4.875658 5.919132 34 H 4.381093 2.658090 1.923804 2.480358 3.077307 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130257 5.747207 5.878397 4.951789 5.672672 37 H 8.615763 6.563354 6.822465 6.313260 7.047948 38 H 10.091268 8.353761 8.560450 8.276654 8.864353 39 H 8.625406 7.299644 6.944821 7.075911 7.213841 40 H 6.849656 5.155476 4.630779 4.613400 4.789704 41 H 4.018577 3.824975 2.724823 3.863038 3.818562 42 H 5.547997 6.136044 5.437770 6.176810 6.060451 43 H 5.032417 5.080069 4.700885 5.099365 5.350147 44 H 2.725441 1.091295 2.189207 2.816847 4.227862 45 H 3.301901 1.091380 2.177689 2.730019 4.176174 46 H 6.076308 4.224450 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880672 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299709 6.767793 27 C 4.873462 7.239192 6.556105 10.533280 7.373756 28 C 6.128309 8.532100 7.909045 11.868543 8.753723 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874460 8.221716 7.968681 12.739382 9.100331 31 C 4.532893 6.859823 6.616177 11.498362 7.771877 32 H 6.759471 7.926048 7.041845 8.887190 7.135300 33 H 5.733875 7.630294 7.224156 11.294915 8.086362 34 H 2.436319 4.187177 3.172123 7.107404 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276852 9.768502 6.907816 42 H 7.643535 10.058872 9.632880 13.936944 10.622503 43 H 6.519900 8.782622 8.670868 13.633833 9.877281 44 H 3.386217 5.145621 5.014321 9.892366 6.135862 45 H 2.552527 3.923285 3.538361 8.138930 4.486227 46 H 2.767249 4.799251 4.189989 8.574629 5.085816 47 H 2.690992 4.482876 4.394825 9.432150 5.580344 48 H 3.436270 5.707383 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038867 7.930659 6.719316 27 C 8.705469 9.614345 9.370983 8.149454 7.063855 28 C 10.088789 10.997929 10.730241 9.486772 8.425430 29 C 10.851020 11.859845 11.718470 10.529490 9.386772 30 C 10.333761 11.442485 11.463918 10.369443 9.137862 31 C 8.979628 10.112093 10.194820 9.152683 7.889554 32 H 7.905831 8.355947 8.091690 7.332439 6.823962 33 H 9.102250 10.066488 10.126408 9.223680 8.166979 34 H 5.112892 6.007118 5.854244 4.737406 3.545488 35 H 6.804306 8.074510 8.404142 7.546732 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051277 8.676762 7.403526 6.419219 42 H 11.928309 12.926135 12.755883 11.546297 10.425417 43 H 11.064422 12.225354 12.329758 11.281035 10.016775 44 H 7.100231 8.259291 8.573395 7.796346 6.559611 45 H 5.426204 6.528704 6.830069 6.111417 4.920038 46 H 6.442878 7.429723 7.308385 6.150474 4.920322 47 H 6.778484 7.934062 8.088426 7.122531 5.810874 48 H 7.832888 8.935624 8.935811 7.822515 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466833 7.232436 7.238905 33 H 3.156626 3.668860 4.082629 4.086039 3.621157 34 H 3.196447 3.611175 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315330 9.603056 10.032398 9.217267 37 H 8.342477 9.148849 10.519219 11.167781 10.526096 38 H 10.060718 10.638001 12.023839 12.856387 12.392937 39 H 8.154360 8.188487 9.471601 10.606725 10.588465 40 H 5.900467 6.128603 7.467398 8.477623 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988566 4.928003 4.985125 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324002 3.654300 4.734721 5.439766 5.222877 47 H 4.008387 4.727612 5.639642 5.960343 5.406270 48 H 2.666760 3.192206 3.928296 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495159 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435995 5.005968 4.958741 0.000000 35 H 2.832796 7.123842 4.789513 3.483054 0.000000 36 H 7.857475 8.728003 8.554346 5.229405 5.206396 37 H 9.148616 8.359679 9.279016 5.640857 6.817415 38 H 11.046503 9.108844 10.906909 7.030400 8.943287 39 H 9.448900 7.389578 9.498271 5.025222 8.085040 40 H 7.131758 6.464420 7.579289 2.761440 5.629922 41 H 3.369445 5.293488 4.221884 3.170551 4.522595 42 H 3.390731 8.017058 4.853236 6.933336 6.064454 43 H 2.136240 8.028714 4.130995 6.557886 4.576310 44 H 2.806423 5.154479 2.687432 3.641698 2.564511 45 H 4.106437 4.594269 3.791859 2.555330 3.019867 46 H 4.248285 7.414985 6.252129 2.655726 3.062789 47 H 4.428776 8.594209 6.840476 3.887189 2.514401 48 H 3.065555 7.890619 5.742583 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811205 10.096625 7.340883 5.439274 42 H 11.095206 12.250928 13.927999 11.582124 9.496003 43 H 9.728920 11.173583 13.144600 11.552265 9.241163 44 H 6.036950 7.111114 9.066903 8.311490 6.116863 45 H 4.829001 5.526254 7.347011 6.683736 4.608244 46 H 5.810310 6.879191 8.455287 6.376667 4.040561 47 H 5.373039 6.965498 8.863763 7.540651 5.153434 48 H 6.703480 8.112982 9.925167 8.087683 5.702440 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985224 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495125 6.394540 6.057686 4.767559 4.406539 47 H 4.897051 6.874102 5.985670 4.912787 4.822188 48 H 3.556631 5.132394 4.544118 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584154922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000002 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3145 1505. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000068 -0.000000079 -0.000000252 2 9 0.000000204 0.000000570 0.000000274 3 9 0.000000240 0.000000889 0.000000212 4 8 0.000000009 0.000000158 0.000000003 5 7 0.000000301 0.000000173 0.000000440 6 7 0.000000038 -0.000000224 0.000000446 7 7 0.000000097 0.000000162 0.000000653 8 7 -0.000000115 -0.000000154 -0.000000239 9 7 -0.000000408 -0.000001296 -0.000000632 10 6 0.000000091 -0.000000276 0.000000839 11 6 0.000000080 0.000000101 0.000000714 12 6 0.000000092 0.000000098 0.000000380 13 6 0.000000071 0.000000250 0.000000094 14 6 0.000000016 0.000000280 -0.000000068 15 6 0.000000014 0.000000411 -0.000000314 16 6 -0.000000038 0.000000017 -0.000000159 17 6 -0.000000148 -0.000000363 -0.000000291 18 6 -0.000000098 -0.000000350 -0.000000334 19 6 -0.000000426 -0.000001101 -0.000000630 20 6 -0.000000197 -0.000000565 -0.000000370 21 6 -0.000000244 -0.000000797 -0.000000400 22 6 -0.000000282 -0.000001001 -0.000000472 23 6 -0.000000301 -0.000000944 -0.000000530 24 6 -0.000000259 -0.000000712 -0.000000445 25 6 -0.000000208 -0.000000524 -0.000000408 26 6 0.000000181 0.000000485 0.000000181 27 6 0.000000130 0.000000582 0.000000203 28 6 0.000000257 0.000000784 0.000000268 29 6 0.000000263 0.000000972 0.000000332 30 6 0.000000234 0.000000882 0.000000394 31 6 0.000000197 0.000000651 0.000000316 32 1 0.000000175 -0.000000260 0.000000736 33 1 0.000000290 0.000000310 0.000000780 34 1 -0.000000005 0.000000006 -0.000000088 35 1 0.000000080 0.000000316 -0.000000002 36 1 -0.000000201 -0.000000490 -0.000000352 37 1 -0.000000259 -0.000000832 -0.000000351 38 1 -0.000000350 -0.000001163 -0.000000485 39 1 -0.000000272 -0.000000670 -0.000000525 40 1 -0.000000162 -0.000000340 -0.000000406 41 1 0.000000113 0.000000473 0.000000081 42 1 0.000000331 0.000001137 0.000000398 43 1 0.000000310 0.000000981 0.000000446 44 1 0.000000149 0.000000148 0.000000413 45 1 0.000000051 -0.000000087 0.000000243 46 1 -0.000000022 0.000000359 -0.000000389 47 1 -0.000000014 0.000000430 -0.000000453 48 1 0.000000062 0.000000606 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000444 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 0.000000024 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= 1.05D-11 DEPred=-2.73D-11 R=-3.83D-01 Trust test=-3.83D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.11573567D-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= 2.33368411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 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2.10038 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94040 0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 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0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.137170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977248 6.694371 2 9 0 -2.005370 10.811611 2.790470 3 9 0 2.380430 9.362864 -0.051220 4 8 0 1.084755 8.431523 4.468646 5 7 0 1.112911 11.206999 5.095350 6 7 0 2.111543 10.935094 5.962625 7 7 0 2.702778 12.624645 4.577908 8 7 0 -0.487056 7.380675 6.491407 9 7 0 3.763370 4.203124 11.978402 10 6 0 3.037988 11.809907 5.611577 11 6 0 1.483543 12.211770 4.279370 12 6 0 -0.111171 10.438707 5.109428 13 6 0 -0.054416 9.196617 4.176825 14 6 0 -1.350907 8.340587 4.375885 15 6 0 -1.363109 7.114365 3.453560 16 6 0 -1.472199 7.893352 5.806945 17 6 0 -2.182726 7.278564 8.051756 18 6 0 -0.862548 7.032623 7.771373 19 6 0 2.980395 4.686039 11.266894 20 6 0 0.125101 6.437943 8.682747 21 6 0 -0.109191 6.369113 10.064295 22 6 0 0.820806 5.793647 10.914439 23 6 0 2.016782 5.278595 10.393133 24 6 0 2.266419 5.349690 9.015739 25 6 0 1.326843 5.924531 8.174060 26 6 0 0.065213 9.648514 2.725258 27 6 0 1.182089 9.293444 1.967006 28 6 0 1.293245 9.720937 0.652487 29 6 0 0.324972 10.502242 0.040653 30 6 0 -0.793881 10.863900 0.784494 31 6 0 -0.902675 10.436146 2.097906 32 1 0 3.987986 11.865135 6.126106 33 1 0 0.841848 12.607249 3.504407 34 1 0 0.914044 7.995897 5.326337 35 1 0 -2.211643 8.972415 4.139677 36 1 0 -2.732902 7.070631 8.958190 37 1 0 -1.018915 6.784551 10.485368 38 1 0 0.632220 5.747673 11.981607 39 1 0 3.191814 4.952203 8.612754 40 1 0 1.515711 5.973328 7.107561 41 1 0 1.958475 8.684674 2.413068 42 1 0 0.446206 10.817718 -0.989484 43 1 0 -1.583703 11.472978 0.358739 44 1 0 -0.939513 11.090516 4.826729 45 1 0 -0.259657 10.114524 6.140916 46 1 0 -0.479552 6.497707 3.633354 47 1 0 -2.255038 6.509368 3.635957 48 1 0 -1.366247 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642856 4.246170 4.793262 0.000000 5 N 5.441770 3.897752 5.612006 2.845490 0.000000 6 N 5.920287 5.198729 6.221779 3.090976 1.350321 7 N 7.628562 5.352447 5.672032 4.495799 2.192064 8 N 2.556261 5.270060 7.413334 2.768833 4.376029 9 N 9.350309 12.703092 13.162342 9.025008 10.171313 10 C 7.203522 5.864358 6.203843 4.066311 2.082285 11 C 6.599080 4.043486 5.260673 3.805932 1.346386 12 C 4.088020 3.017385 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499595 14 C 2.847954 3.007960 5.879387 2.439124 3.847642 15 C 3.716403 3.810749 5.599403 2.959281 5.057252 16 C 1.738193 4.230794 7.163819 2.935760 4.262560 17 C 1.715142 6.339953 9.530211 4.984418 5.918967 18 C 2.543650 6.355799 8.782931 4.081288 5.337504 19 C 8.190297 11.585778 12.261010 7.989886 9.170517 20 C 3.983503 7.641125 9.482818 4.759616 6.048891 21 C 4.700519 8.731541 10.839022 6.081967 7.041952 22 C 6.074956 9.958217 11.636899 6.969670 7.953081 23 C 6.765799 10.227045 11.220428 6.775631 8.001841 24 C 6.297189 9.318516 9.916063 5.618726 7.141996 25 C 4.981781 7.998139 8.977049 4.480369 6.117900 26 C 5.265521 2.375786 3.626384 2.357951 3.023885 27 C 6.424482 3.625302 2.348207 2.647751 3.667835 28 C 7.594248 4.079387 1.343648 4.033500 4.688276 29 C 7.840135 3.617692 2.351920 4.946945 5.164057 30 C 6.926087 2.344009 3.609401 4.797782 4.726208 31 C 5.605756 1.355196 4.068102 3.686298 3.693435 32 H 7.985904 6.939502 6.856015 4.792245 3.124365 33 H 6.789737 3.441028 5.053291 4.292487 2.136650 34 H 4.112715 4.783497 5.739077 0.977009 3.225536 35 H 2.843150 2.290317 6.229222 3.356639 4.118171 36 H 2.449579 7.250173 10.609900 6.048350 6.842613 37 H 4.424841 8.740810 11.367626 6.583228 7.290750 38 H 6.772131 10.820228 12.685218 7.990771 8.800900 39 H 7.122529 9.759219 9.755856 5.806806 7.471041 40 H 4.925249 7.378635 7.967737 3.632123 5.621615 41 H 6.562392 4.514240 2.590502 2.247860 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133615 43 H 7.366598 2.555098 4.509434 5.767361 5.456918 44 H 4.157020 2.315208 6.148267 3.360971 2.073202 45 H 3.491426 3.841735 6.773300 2.726980 2.042217 46 H 4.211113 4.652777 5.474003 2.623817 5.181775 47 H 3.465805 4.391637 6.574593 3.942369 5.961597 48 H 4.611162 3.471379 4.882540 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434661 6.429288 0.000000 9 N 9.178100 11.261180 7.633483 0.000000 10 C 1.321678 1.358174 5.728711 9.946144 0.000000 11 C 2.204004 1.321411 5.667084 11.340684 2.086282 12 C 2.432036 3.602658 3.376791 10.053724 3.471245 13 C 3.301933 4.417506 2.973569 10.018736 4.295434 14 C 4.608446 5.901384 2.478528 10.053491 5.729355 15 C 5.741653 6.939653 3.172839 10.364798 6.787842 16 C 4.703151 6.428538 1.304543 8.894709 5.976567 17 C 6.014601 8.032207 2.306601 7.760989 7.330988 18 C 5.229346 7.360739 1.378566 6.863255 6.534625 19 C 8.242625 10.384656 6.487647 1.162970 9.095901 20 C 5.618663 7.859351 2.462813 5.393771 6.839223 21 C 6.527138 8.782897 3.732501 4.832395 7.702834 22 C 7.254029 9.505576 4.877742 3.510052 8.320554 23 C 7.185705 9.394247 5.090325 2.592351 8.158686 24 C 6.367278 8.532861 4.251915 3.511815 7.342890 25 C 5.532806 7.727680 2.870872 4.834555 6.643191 26 C 4.040210 4.387074 4.430798 11.355585 4.673312 27 C 4.418582 4.497355 5.187961 11.523993 4.802066 28 C 5.508299 5.082051 6.537529 12.838385 5.656899 29 C 6.200722 5.544839 7.212198 13.928795 6.332901 30 C 5.937979 5.451315 6.692971 13.799930 6.235293 31 C 4.926511 4.892773 5.367634 12.579616 5.455449 32 H 2.100652 2.150704 6.345851 9.643974 1.081798 33 H 3.232811 2.148434 6.164839 12.287115 3.146260 34 H 3.236934 5.018468 1.923271 8.170297 4.374833 35 H 5.085783 6.138597 3.322419 10.949544 6.146257 36 H 6.883032 8.920794 3.350368 7.716594 8.183136 37 H 6.890717 9.102515 4.073077 5.635881 8.091137 38 H 8.082442 10.314781 5.836246 3.491381 9.116779 39 H 6.632130 8.682482 4.892001 3.495051 7.487244 40 H 5.126891 7.214450 2.524153 5.648955 6.214575 41 H 4.205613 4.556742 4.930912 10.716228 4.600314 42 H 7.149752 6.273194 8.285408 14.930589 7.160711 43 H 6.734070 6.123859 7.453804 14.712530 7.004703 44 H 3.259350 3.960019 4.091307 10.986342 4.117526 45 H 2.515494 4.185657 2.765589 9.230690 3.745528 46 H 5.641779 6.968413 2.991347 9.638845 6.671275 47 H 6.638333 7.928671 3.469659 10.542124 7.746929 48 H 6.090843 6.953591 4.180229 11.327962 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386292 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211723 4.789065 4.819100 3.915589 4.673558 18 C 6.672465 4.387701 4.272788 3.671321 4.347499 19 C 10.377991 8.975821 8.934454 8.921990 9.263422 20 C 7.387297 5.369407 5.286382 4.934339 5.478751 21 C 8.374891 6.411887 6.531468 6.147078 6.769751 22 C 9.255034 7.492884 7.598793 7.345469 7.885334 23 C 9.259123 7.685862 7.634346 7.544826 7.934191 24 C 8.374618 6.841805 6.603046 6.599906 6.872073 25 C 7.397469 5.642485 5.347178 5.237729 5.561894 26 C 3.316203 2.517892 1.524982 2.537842 2.998739 27 C 3.735575 3.585940 2.534092 3.623080 3.665550 28 C 4.403946 4.727780 3.809470 4.770807 4.657944 29 C 4.715028 5.087901 4.353908 5.125970 5.096593 30 C 4.383784 4.399084 3.851565 4.424419 4.637558 31 C 3.688585 3.113800 2.564738 3.127534 3.617184 32 H 3.130947 4.457736 5.221273 6.632457 7.638490 33 H 1.081084 2.861278 3.589965 4.875660 5.919138 34 H 4.381102 2.658089 1.923804 2.480358 3.077307 35 H 4.916028 2.739054 2.169165 1.093557 2.154789 36 H 8.130257 5.747207 5.878397 4.951789 5.672671 37 H 8.615765 6.563352 6.822465 6.313259 7.047948 38 H 10.091271 8.353758 8.560450 8.276654 8.864354 39 H 8.625411 7.299639 6.944820 7.075911 7.213844 40 H 6.849661 5.155471 4.630778 4.613401 4.789707 41 H 4.018588 3.824974 2.724823 3.863038 3.818561 42 H 5.547997 6.136045 5.437770 6.176810 6.060452 43 H 5.032410 5.080071 4.700885 5.099366 5.350148 44 H 2.725438 1.091295 2.189206 2.816845 4.227860 45 H 3.301899 1.091380 2.177689 2.730021 4.176176 46 H 6.076313 4.224450 2.785716 2.169520 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880675 4.241902 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299709 6.767793 27 C 4.873462 7.239192 6.556106 10.533281 7.373756 28 C 6.128309 8.532101 7.909046 11.868543 8.753724 29 C 6.579229 8.992131 8.556430 12.919287 9.552186 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759478 7.926062 7.041857 8.887202 7.135314 33 H 5.733874 7.630290 7.224155 11.294918 8.086363 34 H 2.436320 4.187178 3.172125 7.107404 3.783535 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768503 6.907817 42 H 7.643535 10.058872 9.632881 13.936944 10.622503 43 H 6.519900 8.782622 8.670868 13.633832 9.877281 44 H 3.386212 5.145616 5.014314 9.892358 6.135854 45 H 2.552528 3.923286 3.538358 8.138921 4.486222 46 H 2.767249 4.799251 4.189990 8.574632 5.085818 47 H 2.690992 4.482875 4.394825 9.432152 5.580345 48 H 3.436270 5.707383 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038867 7.930659 6.719316 27 C 8.705469 9.614346 9.370984 8.149454 7.063855 28 C 10.088789 10.997930 10.730242 9.486772 8.425431 29 C 10.851021 11.859845 11.718470 10.529491 9.386772 30 C 10.333761 11.442485 11.463918 10.369443 9.137862 31 C 8.979628 10.112093 10.194819 9.152683 7.889554 32 H 7.905849 8.355964 8.091704 7.332448 6.823971 33 H 9.102249 10.066488 10.126410 9.223684 8.166983 34 H 5.112893 6.007119 5.854245 4.737406 3.545488 35 H 6.804306 8.074509 8.404141 7.546732 6.171444 36 H 2.932483 4.252815 5.275410 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051278 8.676763 7.403527 6.419220 42 H 11.928310 12.926136 12.755883 11.546298 10.425418 43 H 11.064422 12.225353 12.329758 11.281035 10.016775 44 H 7.100224 8.259283 8.573387 7.796339 6.559604 45 H 5.426200 6.528698 6.830061 6.111408 4.920030 46 H 6.442880 7.429726 7.308388 6.150477 4.920326 47 H 6.778485 7.934064 8.088429 7.122534 5.810876 48 H 7.832889 8.935626 8.935813 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645115 5.637797 6.466817 7.232419 7.238890 33 H 3.156635 3.668878 4.082647 4.086051 3.621160 34 H 3.196446 3.611174 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302354 8.315330 9.603056 10.032399 9.217267 37 H 8.342477 9.148850 10.519220 11.167781 10.526096 38 H 10.060718 10.638001 12.023840 12.856388 12.392937 39 H 8.154360 8.188488 9.471602 10.606726 10.588465 40 H 5.900467 6.128603 7.467399 8.477624 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988568 4.928007 4.985129 4.051201 45 H 3.462574 4.491584 5.717453 6.140466 5.434907 46 H 3.324002 3.654300 4.734721 5.439766 5.222877 47 H 4.008388 4.727612 5.639643 5.960344 5.406272 48 H 2.666761 3.192207 3.928297 4.235706 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495149 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005971 4.958751 0.000000 35 H 2.832796 7.123842 4.789509 3.483055 0.000000 36 H 7.857475 8.728019 8.554340 5.229407 5.206396 37 H 9.148616 8.359698 9.279012 5.640859 6.817415 38 H 11.046502 9.108863 10.906908 7.030402 8.943287 39 H 9.448900 7.389583 9.498278 5.025221 8.085040 40 H 7.131758 6.464424 7.579295 2.761439 5.629922 41 H 3.369445 5.293477 4.221905 3.170550 4.522595 42 H 3.390731 8.017038 4.853248 6.933336 6.064454 43 H 2.136240 8.028700 4.130992 6.557886 4.576311 44 H 2.806427 5.154480 2.687426 3.641696 2.564509 45 H 4.106439 4.594271 3.791856 2.555327 3.019871 46 H 4.248285 7.414984 6.252138 2.655725 3.062789 47 H 4.428777 8.594209 6.840480 3.887189 2.514402 48 H 3.065557 7.890615 5.742590 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811206 10.096626 7.340884 5.439274 42 H 11.095207 12.250928 13.927999 11.582124 9.496004 43 H 9.728920 11.173583 13.144599 11.552265 9.241164 44 H 6.036944 7.111107 9.066896 8.311482 6.116856 45 H 4.829002 5.526252 7.347006 6.683726 4.608235 46 H 5.810310 6.879192 8.455289 6.376671 4.040565 47 H 5.373038 6.965498 8.863764 7.540654 5.153438 48 H 6.703479 8.112983 9.925168 8.087686 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985229 4.530363 0.000000 45 H 4.567432 7.199676 6.085398 1.772527 0.000000 46 H 3.495125 6.394541 6.057687 4.767557 4.406539 47 H 4.897050 6.874103 5.985672 4.912786 4.822190 48 H 3.556631 5.132395 4.544120 4.416969 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583444179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2822 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2432 566. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000061 -0.000000061 -0.000000251 2 9 0.000000225 0.000000544 0.000000343 3 9 0.000000204 0.000000898 0.000000244 4 8 0.000000114 0.000000117 -0.000000005 5 7 0.000000180 0.000000337 0.000000138 6 7 0.000000128 -0.000000209 0.000000748 7 7 -0.000000152 0.000000066 0.000000545 8 7 -0.000000049 -0.000000180 -0.000000122 9 7 -0.000000451 -0.000001273 -0.000000677 10 6 0.000000221 -0.000000241 0.000000834 11 6 0.000000354 0.000000160 0.000000741 12 6 -0.000000032 -0.000000017 0.000000346 13 6 0.000000058 0.000000184 0.000000144 14 6 0.000000040 0.000000296 -0.000000114 15 6 0.000000031 0.000000405 -0.000000303 16 6 -0.000000102 0.000000029 -0.000000205 17 6 -0.000000088 -0.000000374 -0.000000291 18 6 -0.000000123 -0.000000372 -0.000000302 19 6 -0.000000081 -0.000001313 -0.000000302 20 6 -0.000000207 -0.000000570 -0.000000356 21 6 -0.000000285 -0.000000755 -0.000000532 22 6 -0.000000524 -0.000000882 -0.000000405 23 6 -0.000000383 -0.000000894 -0.000000629 24 6 -0.000000234 -0.000000694 -0.000000706 25 6 -0.000000324 -0.000000465 -0.000000405 26 6 0.000000069 0.000000520 0.000000241 27 6 0.000000253 0.000000567 0.000000105 28 6 0.000000249 0.000000806 0.000000223 29 6 0.000000243 0.000000969 0.000000370 30 6 0.000000317 0.000000854 0.000000332 31 6 0.000000098 0.000000712 0.000000277 32 1 0.000000152 -0.000000245 0.000000749 33 1 0.000000335 0.000000243 0.000000822 34 1 -0.000000038 0.000000007 -0.000000040 35 1 0.000000033 0.000000357 -0.000000030 36 1 -0.000000178 -0.000000483 -0.000000392 37 1 -0.000000226 -0.000000846 -0.000000345 38 1 -0.000000329 -0.000001181 -0.000000417 39 1 -0.000000215 -0.000000704 -0.000000521 40 1 -0.000000152 -0.000000352 -0.000000400 41 1 0.000000123 0.000000468 0.000000091 42 1 0.000000325 0.000001124 0.000000427 43 1 0.000000319 0.000000963 0.000000467 44 1 0.000000092 0.000000197 0.000000368 45 1 0.000000041 -0.000000138 0.000000282 46 1 -0.000000015 0.000000355 -0.000000385 47 1 -0.000000024 0.000000443 -0.000000440 48 1 0.000000067 0.000000628 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001313 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000058 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= -6.59D-11 DEPred=-1.14D-12 R= 5.80D+01 Trust test= 5.80D+01 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.10844246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -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 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.370407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.977262 6.694378 2 9 0 -2.005379 10.811601 2.790459 3 9 0 2.380432 9.362862 -0.051217 4 8 0 1.084755 8.431541 4.468654 5 7 0 1.112903 11.207008 5.095352 6 7 0 2.111507 10.935125 5.962668 7 7 0 2.702796 12.624626 4.577913 8 7 0 -0.487054 7.380682 6.491409 9 7 0 3.763371 4.203097 11.978386 10 6 0 3.037968 11.809920 5.611620 11 6 0 1.483567 12.211749 4.279350 12 6 0 -0.111183 10.438722 5.109420 13 6 0 -0.054420 9.196627 4.176825 14 6 0 -1.350907 8.340591 4.375888 15 6 0 -1.363103 7.114366 3.453567 16 6 0 -1.472197 7.893361 5.806948 17 6 0 -2.182720 7.278577 8.051762 18 6 0 -0.862543 7.032631 7.771375 19 6 0 2.980397 4.686019 11.266882 20 6 0 0.125105 6.437946 8.682746 21 6 0 -0.109181 6.369117 10.064295 22 6 0 0.820814 5.793644 10.914435 23 6 0 2.016786 5.278583 10.393124 24 6 0 2.266418 5.349677 9.015728 25 6 0 1.326842 5.924525 8.174054 26 6 0 0.065209 9.648516 2.725256 27 6 0 1.182089 9.293447 1.967008 28 6 0 1.293244 9.720933 0.652486 29 6 0 0.324969 10.502230 0.040647 30 6 0 -0.793887 10.863887 0.784484 31 6 0 -0.902681 10.436139 2.097898 32 1 0 3.987951 11.865159 6.126176 33 1 0 0.841899 12.607206 3.504354 34 1 0 0.914043 7.995914 5.326345 35 1 0 -2.211646 8.972414 4.139677 36 1 0 -2.732894 7.070645 8.958198 37 1 0 -1.018900 6.784561 10.485372 38 1 0 0.632233 5.747671 11.981604 39 1 0 3.191807 4.952183 8.612740 40 1 0 1.515705 5.973322 7.107554 41 1 0 1.958478 8.684683 2.413073 42 1 0 0.446202 10.817701 -0.989492 43 1 0 -1.583712 11.472958 0.358724 44 1 0 -0.939520 11.090532 4.826706 45 1 0 -0.259682 10.114546 6.140908 46 1 0 -0.479545 6.497711 3.633365 47 1 0 -2.255031 6.509367 3.635965 48 1 0 -1.366240 7.421428 2.404889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246169 4.793263 0.000000 5 N 5.441759 3.897764 5.612012 2.845480 0.000000 6 N 5.920256 5.198742 6.221828 3.090991 1.350321 7 N 7.628552 5.352473 5.672025 4.495770 2.192064 8 N 2.556261 5.270062 7.413331 2.768832 4.376027 9 N 9.350310 12.703102 13.162334 9.025009 10.171327 10 C 7.203495 5.864379 6.203883 4.066307 2.082285 11 C 6.599080 4.043508 5.260640 3.805897 1.346386 12 C 4.088015 3.017383 5.830763 2.422731 1.445285 13 C 4.036465 2.887282 4.881852 1.402940 2.499593 14 C 2.847954 3.007957 5.879387 2.439125 3.847640 15 C 3.716406 3.810745 5.599402 2.959284 5.057251 16 C 1.738193 4.230794 7.163818 2.935758 4.262554 17 C 1.715143 6.339954 9.530209 4.984414 5.918958 18 C 2.543650 6.355802 8.782928 4.081285 5.337500 19 C 8.190298 11.585787 12.261003 7.989887 9.170530 20 C 3.983503 7.641130 9.482813 4.759613 6.048892 21 C 4.700520 8.731547 10.839016 6.081963 7.041951 22 C 6.074957 9.958225 11.636892 6.969667 7.953084 23 C 6.765799 10.227053 11.220420 6.775630 8.001850 24 C 6.297188 9.318522 9.916056 5.618728 7.142008 25 C 4.981780 7.998144 8.977043 4.480371 6.117908 26 C 5.265519 2.375785 3.626384 2.357952 3.023891 27 C 6.424480 3.625302 2.348207 2.647752 3.667839 28 C 7.594247 4.079387 1.343648 4.033502 4.688283 29 C 7.840135 3.617692 2.351920 4.946946 5.164068 30 C 6.926087 2.344010 3.609401 4.797782 4.726221 31 C 5.605754 1.355195 4.068102 3.686299 3.693446 32 H 7.985870 6.939525 6.856076 4.792249 3.124366 33 H 6.789752 3.441052 5.053210 4.292438 2.136650 34 H 4.112708 4.783496 5.739078 0.977009 3.225527 35 H 2.843150 2.290315 6.229224 3.356640 4.118173 36 H 2.449580 7.250174 10.609897 6.048346 6.842604 37 H 4.424843 8.740817 11.367621 6.583221 7.290744 38 H 6.772133 10.820237 12.685212 7.990767 8.800902 39 H 7.122528 9.759225 9.755848 5.806810 7.471057 40 H 4.925246 7.378638 7.967731 3.632128 5.621626 41 H 6.562391 4.514240 2.590502 2.247862 3.777796 42 H 8.873687 4.505365 2.595797 5.991066 6.133627 43 H 7.366598 2.555099 4.509434 5.767361 5.456932 44 H 4.157029 2.315202 6.148257 3.360971 2.073204 45 H 3.491410 3.841725 6.773304 2.726985 2.042216 46 H 4.211116 4.652774 5.474003 2.623822 5.181773 47 H 3.465811 4.391631 6.574592 3.942372 5.961595 48 H 4.611166 3.471373 4.882539 3.359588 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434653 6.429274 0.000000 9 N 9.178110 11.261170 7.633483 0.000000 10 C 1.321678 1.358174 5.728696 9.946138 0.000000 11 C 2.204004 1.321411 5.667077 11.340686 2.086282 12 C 2.432036 3.602659 3.376801 10.053750 3.471245 13 C 3.301946 4.417498 2.973571 10.018743 4.295439 14 C 4.608447 5.901379 2.478528 10.053491 5.729354 15 C 5.741663 6.939644 3.172833 10.364785 6.787845 16 C 4.703138 6.428527 1.304543 8.894710 5.976552 17 C 6.014569 8.032194 2.306601 7.760989 7.330958 18 C 5.229326 7.360723 1.378566 6.863256 6.534601 19 C 8.242632 10.384645 6.487647 1.162970 9.095893 20 C 5.618650 7.859335 2.462813 5.393771 6.839202 21 C 6.527115 8.782881 3.732501 4.832396 7.702805 22 C 7.254013 9.505560 4.877742 3.510053 8.320528 23 C 7.185706 9.394234 5.090325 2.592352 8.158673 24 C 6.367292 8.532849 4.251914 3.511816 7.342887 25 C 5.532815 7.727667 2.870872 4.834556 6.643184 26 C 4.040239 4.387076 4.430798 11.355588 4.673335 27 C 4.418622 4.497347 5.187959 11.523991 4.802095 28 C 5.508343 5.082051 6.537527 12.838381 5.656936 29 C 6.200762 5.544854 7.212197 13.928794 6.332942 30 C 5.938011 5.451339 6.692971 13.799933 6.235329 31 C 4.926536 4.892792 5.367634 12.579622 5.455477 32 H 2.100653 2.150705 6.345833 9.643961 1.081798 33 H 3.232811 2.148434 6.164833 12.287117 3.146260 34 H 3.236941 5.018442 1.923268 8.170299 4.374823 35 H 5.085782 6.138603 3.322420 10.949547 6.146259 36 H 6.882995 8.920781 3.350368 7.716595 8.183102 37 H 6.890681 9.102497 4.073077 5.635882 8.091099 38 H 8.082421 10.314765 5.836246 3.491381 9.116750 39 H 6.632158 8.682473 4.892001 3.495052 7.487252 40 H 5.126913 7.214438 2.524152 5.648956 6.214578 41 H 4.205654 4.556719 4.930909 10.716224 4.600337 42 H 7.149794 6.273212 8.285406 14.930587 7.160756 43 H 6.734099 6.123891 7.453805 14.712535 7.004740 44 H 3.259344 3.960026 4.091327 10.986377 4.117526 45 H 2.515483 4.185657 2.765604 9.230728 3.745521 46 H 5.641794 6.968396 2.991339 9.638826 6.671278 47 H 6.638338 7.928663 3.469653 10.542108 7.746929 48 H 6.090860 6.953586 4.180224 11.327948 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386278 1.554270 0.000000 14 C 4.798898 2.545022 1.566302 0.000000 15 C 5.896504 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211722 4.789067 4.819099 3.915589 4.673557 18 C 6.672460 4.387711 4.272789 3.671321 4.347495 19 C 10.377992 8.975846 8.934461 8.921989 9.263409 20 C 7.387294 5.369423 5.286385 4.934339 5.478743 21 C 8.374889 6.411901 6.531470 6.147078 6.769744 22 C 9.255034 7.492901 7.598796 7.345469 7.885325 23 C 9.259122 7.685884 7.634351 7.544824 7.934179 24 C 8.374614 6.841829 6.603052 6.599904 6.872058 25 C 7.397463 5.642506 5.347183 5.237727 5.561881 26 C 3.316189 2.517891 1.524981 2.537841 2.998737 27 C 3.735546 3.585939 2.534092 3.623080 3.665550 28 C 4.403922 4.727779 3.809470 4.770807 4.657942 29 C 4.715020 5.087899 4.353907 5.125969 5.096591 30 C 4.383790 4.399081 3.851565 4.424418 4.637555 31 C 3.688591 3.113798 2.564737 3.127533 3.617181 32 H 3.130947 4.457737 5.221283 6.632458 7.638498 33 H 1.081084 2.861280 3.589938 4.875651 5.919114 34 H 4.381075 2.658092 1.923805 2.480357 3.077307 35 H 4.916035 2.739052 2.169165 1.093557 2.154789 36 H 8.130258 5.747208 5.878396 4.951789 5.672671 37 H 8.615766 6.563361 6.822466 6.313260 7.047945 38 H 10.091273 8.353775 8.560453 8.276654 8.864346 39 H 8.625407 7.299665 6.944827 7.075908 7.213827 40 H 6.849653 5.155493 4.630784 4.613397 4.789691 41 H 4.018548 3.824975 2.724824 3.863039 3.818562 42 H 5.547990 6.136043 5.437770 6.176809 6.060449 43 H 5.032427 5.080068 4.700884 5.099365 5.350144 44 H 2.725449 1.091295 2.189207 2.816852 4.227864 45 H 3.301904 1.091380 2.177689 2.730016 4.176173 46 H 6.076292 4.224452 2.785718 2.169521 1.092367 47 H 6.848957 4.712428 3.515193 2.172166 1.093082 48 H 5.880661 4.241900 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718135 1.402963 22 C 5.979392 4.406942 3.774600 2.452519 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801423 24 C 5.544712 4.944159 3.764458 2.453141 2.424959 25 C 4.161024 3.763700 2.486655 3.719372 1.402333 26 C 3.865360 6.248317 5.759070 10.299712 6.767793 27 C 4.873461 7.239190 6.556103 10.533279 7.373753 28 C 6.128308 8.532099 7.909043 11.868540 8.753720 29 C 6.579228 8.992131 8.556428 12.919287 9.552184 30 C 5.874460 8.221717 7.968681 12.739385 9.100332 31 C 4.532893 6.859824 6.616178 11.498366 7.771879 32 H 6.759460 7.926021 7.041825 8.887186 7.135284 33 H 5.733875 7.630303 7.224159 11.294920 8.086365 34 H 2.436316 4.187172 3.172120 7.107405 3.783532 35 H 2.119183 4.263136 4.332675 9.804466 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742442 2.729792 4.583559 2.162950 38 H 6.867240 5.070630 4.648818 2.674286 3.408243 39 H 6.186754 5.883226 4.633996 2.675819 3.408380 40 H 3.782285 4.034051 2.686794 4.593743 2.151946 41 H 4.890205 7.135928 6.276849 9.768498 6.907812 42 H 7.643534 10.058872 9.632879 13.936942 10.622501 43 H 6.519900 8.782623 8.670870 13.633838 9.877284 44 H 3.386226 5.145633 5.014336 9.892392 6.135881 45 H 2.552526 3.923285 3.538370 8.138957 4.486245 46 H 2.767248 4.799249 4.189983 8.574614 5.085806 47 H 2.690992 4.482876 4.394821 9.432136 5.580336 48 H 3.436270 5.707383 5.404077 10.242589 6.527084 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401638 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082600 9.038869 7.930660 6.719317 27 C 8.705466 9.614343 9.370981 8.149451 7.063853 28 C 10.088786 10.997926 10.730238 9.486768 8.425427 29 C 10.851020 11.859845 11.718469 10.529488 9.386770 30 C 10.333764 11.442488 11.463920 10.369444 9.137863 31 C 8.979631 10.112097 10.194823 9.152686 7.889556 32 H 7.905805 8.355925 8.091682 7.332442 6.823961 33 H 9.102260 10.066497 10.126412 9.223678 8.166976 34 H 5.112888 6.007116 5.854244 4.737409 3.545491 35 H 6.804308 8.074512 8.404143 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133204 3.389966 3.874540 3.403580 38 H 2.147549 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409907 2.158004 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051272 8.676757 7.403523 6.419216 42 H 11.928309 12.926134 12.755881 11.546294 10.425415 43 H 11.064426 12.225358 12.329762 11.281037 10.016776 44 H 7.100251 8.259313 8.573418 7.796369 6.559632 45 H 5.426219 6.528723 6.830094 6.111444 4.920063 46 H 6.442869 7.429712 7.308370 6.150458 4.920308 47 H 6.778478 7.934054 8.088414 7.122516 5.810861 48 H 7.832883 8.935617 8.935801 7.822503 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395864 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391376 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645145 5.637840 6.466871 7.232474 7.238936 33 H 3.156595 3.668809 4.082576 4.086001 3.621139 34 H 3.196447 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302353 8.315328 9.603055 10.032398 9.217268 37 H 8.342477 9.148847 10.519217 11.167781 10.526099 38 H 10.060720 10.637998 12.023837 12.856388 12.392941 39 H 8.154362 8.188485 9.471597 10.606723 10.588465 40 H 5.900468 6.128601 7.467394 8.477620 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084463 44 H 2.739523 3.988560 4.927996 4.985117 4.051189 45 H 3.462573 4.491586 5.717454 6.140464 5.434902 46 H 3.324001 3.654301 4.734721 5.439765 5.222875 47 H 4.008386 4.727612 5.639641 5.960341 5.406267 48 H 2.666758 3.192206 3.928295 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495183 0.000000 33 H 3.120130 4.161997 0.000000 34 H 4.435994 5.005966 4.958716 0.000000 35 H 2.832797 7.123844 4.789518 3.483054 0.000000 36 H 7.857476 8.727971 8.554359 5.229400 5.206397 37 H 9.148620 8.359643 9.279029 5.640852 6.817418 38 H 11.046508 9.108817 10.906922 7.030398 8.943290 39 H 9.448903 7.389593 9.498265 5.025227 8.085039 40 H 7.131758 6.464430 7.579280 2.761446 5.629920 41 H 3.369446 5.293517 4.221827 3.170551 4.522597 42 H 3.390731 8.017099 4.853200 6.933336 6.064455 43 H 2.136240 8.028745 4.130992 6.557885 4.576311 44 H 2.806417 5.154477 2.687446 3.641702 2.564516 45 H 4.106433 4.594262 3.791866 2.555336 3.019860 46 H 4.248283 7.414993 6.252102 2.655726 3.062789 47 H 4.428773 8.594212 6.840463 3.887188 2.514400 48 H 3.065552 7.890632 5.742560 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473384 0.000000 41 H 8.212962 8.811200 10.096620 7.340880 5.439272 42 H 11.095207 12.250928 13.927998 11.582120 9.495999 43 H 9.728922 11.173588 13.144606 11.552266 9.241163 44 H 6.036962 7.111132 9.066926 8.311513 6.116882 45 H 4.829000 5.526263 7.347030 6.683766 4.608269 46 H 5.810308 6.879185 8.455277 6.376650 4.040544 47 H 5.373039 6.965496 8.863756 7.540634 5.153419 48 H 6.703480 8.112980 9.925161 8.087668 5.702427 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985217 4.530352 0.000000 45 H 4.567438 7.199673 6.085391 1.772528 0.000000 46 H 3.495127 6.394539 6.057684 4.767562 4.406541 47 H 4.897052 6.874100 5.985667 4.912790 4.822186 48 H 3.556632 5.132391 4.544114 4.416968 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583835779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000015 0.000007 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3052 2483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000072 -0.000000138 -0.000000082 2 9 0.000000117 0.000000618 0.000000284 3 9 0.000000271 0.000000878 0.000000200 4 8 -0.000000150 0.000000220 0.000000043 5 7 -0.000000160 -0.000000599 0.000001151 6 7 0.000000020 -0.000000004 0.000000039 7 7 0.000000878 0.000000125 0.000001157 8 7 -0.000000107 -0.000000120 -0.000000426 9 7 -0.000000364 -0.000001321 -0.000000584 10 6 -0.000000081 -0.000000009 0.000000470 11 6 0.000000075 0.000000087 0.000000741 12 6 0.000000388 0.000000254 0.000000261 13 6 0.000000126 0.000000315 0.000000080 14 6 0.000000049 0.000000201 -0.000000042 15 6 -0.000000057 0.000000479 -0.000000328 16 6 0.000000015 -0.000000028 -0.000000161 17 6 -0.000000235 -0.000000325 -0.000000410 18 6 -0.000000204 -0.000000340 -0.000000231 19 6 -0.000000740 -0.000000894 -0.000000963 20 6 -0.000000211 -0.000000517 -0.000000426 21 6 -0.000000196 -0.000000866 -0.000000234 22 6 -0.000000016 -0.000001124 -0.000000526 23 6 -0.000000261 -0.000000985 -0.000000342 24 6 -0.000000294 -0.000000732 -0.000000215 25 6 -0.000000046 -0.000000593 -0.000000450 26 6 0.000000306 0.000000444 0.000000062 27 6 -0.000000003 0.000000604 0.000000264 28 6 0.000000170 0.000000839 0.000000242 29 6 0.000000369 0.000000921 0.000000318 30 6 0.000000177 0.000000900 0.000000458 31 6 0.000000368 0.000000524 0.000000284 32 1 0.000000015 -0.000000292 0.000000648 33 1 0.000000063 0.000000477 0.000000554 34 1 0.000000019 -0.000000020 -0.000000142 35 1 0.000000156 0.000000324 0.000000019 36 1 -0.000000204 -0.000000485 -0.000000328 37 1 -0.000000292 -0.000000806 -0.000000364 38 1 -0.000000371 -0.000001137 -0.000000575 39 1 -0.000000325 -0.000000636 -0.000000523 40 1 -0.000000174 -0.000000327 -0.000000412 41 1 0.000000094 0.000000479 0.000000096 42 1 0.000000337 0.000001151 0.000000379 43 1 0.000000280 0.000001011 0.000000418 44 1 0.000000164 0.000000105 0.000000487 45 1 0.000000042 0.000000018 0.000000211 46 1 -0.000000000 0.000000360 -0.000000380 47 1 0.000000003 0.000000392 -0.000000477 48 1 0.000000058 0.000000573 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001321 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 0.000000503 RMS 0.000000092 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= 6.23D-11 DEPred=-1.37D-11 R=-4.55D+00 Trust test=-4.55D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.66729488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14048 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.987275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964433 7.977240 6.694368 2 9 0 -2.005370 10.811613 2.790471 3 9 0 2.380430 9.362866 -0.051219 4 8 0 1.084752 8.431519 4.468643 5 7 0 1.112912 11.206992 5.095353 6 7 0 2.111545 10.935080 5.962626 7 7 0 2.702783 12.624636 4.577917 8 7 0 -0.487059 7.380672 6.491405 9 7 0 3.763377 4.203143 11.978404 10 6 0 3.037992 11.809892 5.611581 11 6 0 1.483546 12.211766 4.279378 12 6 0 -0.111170 10.438703 5.109430 13 6 0 -0.054418 9.196615 4.176824 14 6 0 -1.350911 8.340586 4.375884 15 6 0 -1.363114 7.114366 3.453555 16 6 0 -1.472202 7.893348 5.806942 17 6 0 -2.182729 7.278558 8.051753 18 6 0 -0.862550 7.032620 7.771370 19 6 0 2.980400 4.686054 11.266896 20 6 0 0.125101 6.437944 8.682745 21 6 0 -0.109191 6.369116 10.064293 22 6 0 0.820807 5.793654 10.914438 23 6 0 2.016786 5.278605 10.393133 24 6 0 2.266422 5.349698 9.015739 25 6 0 1.326844 5.924534 8.174059 26 6 0 0.065211 9.648514 2.725258 27 6 0 1.182088 9.293444 1.967006 28 6 0 1.293245 9.720939 0.652487 29 6 0 0.324974 10.502247 0.040654 30 6 0 -0.793880 10.863905 0.784495 31 6 0 -0.902675 10.436148 2.097907 32 1 0 3.987991 11.865115 6.126108 33 1 0 0.841851 12.607251 3.504418 34 1 0 0.914041 7.995892 5.326334 35 1 0 -2.211645 8.972415 4.139677 36 1 0 -2.732904 7.070624 8.958187 37 1 0 -1.018916 6.784551 10.485366 38 1 0 0.632222 5.747682 11.981606 39 1 0 3.191818 4.952213 8.612755 40 1 0 1.515712 5.973331 7.107560 41 1 0 1.958473 8.684672 2.413067 42 1 0 0.446209 10.817724 -0.989482 43 1 0 -1.583700 11.472984 0.358741 44 1 0 -0.939511 11.090514 4.826731 45 1 0 -0.259658 10.114519 6.140917 46 1 0 -0.479557 6.497708 3.633347 47 1 0 -2.255043 6.509368 3.635952 48 1 0 -1.366254 7.421434 2.404879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246170 4.793261 0.000000 5 N 5.441772 3.897755 5.612006 2.845490 0.000000 6 N 5.920289 5.198731 6.221775 3.090972 1.350321 7 N 7.628564 5.352450 5.672033 4.495798 2.192065 8 N 2.556261 5.270060 7.413334 2.768832 4.376024 9 N 9.350309 12.703087 13.162337 9.025004 10.171295 10 C 7.203523 5.864360 6.203840 4.066308 2.082285 11 C 6.599083 4.043489 5.260675 3.805933 1.346386 12 C 4.088023 3.017387 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499594 14 C 2.847954 3.007961 5.879388 2.439124 3.847642 15 C 3.716401 3.810749 5.599404 2.959281 5.057252 16 C 1.738193 4.230796 7.163820 2.935760 4.262559 17 C 1.715142 6.339954 9.530211 4.984418 5.918965 18 C 2.543650 6.355799 8.782931 4.081287 5.337499 19 C 8.190297 11.585774 12.261006 7.989883 9.170500 20 C 3.983503 7.641124 9.482817 4.759614 6.048881 21 C 4.700518 8.731539 10.839020 6.081965 7.041942 22 C 6.074956 9.958214 11.636896 6.969668 7.953068 23 C 6.765799 10.227042 11.220425 6.775628 8.001826 24 C 6.297189 9.318513 9.916060 5.618723 7.141982 25 C 4.981782 7.998138 8.977047 4.480367 6.117888 26 C 5.265523 2.375786 3.626384 2.357951 3.023885 27 C 6.424483 3.625302 2.348207 2.647750 3.667834 28 C 7.594249 4.079387 1.343648 4.033500 4.688276 29 C 7.840137 3.617692 2.351920 4.946945 5.164058 30 C 6.926090 2.344009 3.609401 4.797781 4.726210 31 C 5.605758 1.355196 4.068102 3.686298 3.693437 32 H 7.985905 6.939504 6.856010 4.792241 3.124365 33 H 6.789740 3.441032 5.053297 4.292490 2.136650 34 H 4.112715 4.783498 5.739076 0.977009 3.225534 35 H 2.843151 2.290318 6.229223 3.356639 4.118171 36 H 2.449579 7.250174 10.609900 6.048350 6.842611 37 H 4.424840 8.740808 11.367624 6.583226 7.290741 38 H 6.772131 10.820225 12.685215 7.990768 8.800887 39 H 7.122529 9.759217 9.755853 5.806803 7.471025 40 H 4.925249 7.378635 7.967736 3.632120 5.621604 41 H 6.562393 4.514240 2.590502 2.247859 3.777795 42 H 8.873690 4.505365 2.595797 5.991064 6.133616 43 H 7.366601 2.555098 4.509434 5.767361 5.456920 44 H 4.157024 2.315210 6.148266 3.360971 2.073202 45 H 3.491429 3.841736 6.773300 2.726981 2.042217 46 H 4.211113 4.652776 5.474001 2.623816 5.181774 47 H 3.465803 4.391638 6.574595 3.942368 5.961597 48 H 4.611161 3.471377 4.882543 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434655 6.429284 0.000000 9 N 9.178077 11.261155 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946117 0.000000 11 C 2.204004 1.321411 5.667081 11.340664 2.086281 12 C 2.432036 3.602659 3.376788 10.053712 3.471245 13 C 3.301931 4.417507 2.973568 10.018731 4.295433 14 C 4.608444 5.901385 2.478528 10.053491 5.729354 15 C 5.741650 6.939654 3.172841 10.364805 6.787840 16 C 4.703150 6.428538 1.304543 8.894709 5.976565 17 C 6.014599 8.032205 2.306602 7.760989 7.330986 18 C 5.229339 7.360733 1.378566 6.863255 6.534618 19 C 8.242603 10.384633 6.487646 1.162970 9.095876 20 C 5.618651 7.859340 2.462813 5.393771 6.839211 21 C 6.527126 8.782885 3.732501 4.832395 7.702821 22 C 7.254013 9.505559 4.877742 3.510052 8.320536 23 C 7.185686 9.394228 5.090325 2.592351 8.158665 24 C 6.367258 8.532843 4.251915 3.511815 7.342869 25 C 5.532789 7.727666 2.870873 4.834555 6.643173 26 C 4.040208 4.387076 4.430798 11.355580 4.673311 27 C 4.418579 4.497356 5.187960 11.523988 4.802064 28 C 5.508296 5.082052 6.537529 12.838380 5.656896 29 C 6.200720 5.544841 7.212198 13.928790 6.332901 30 C 5.937979 5.451318 6.692971 13.799925 6.235294 31 C 4.926511 4.892776 5.367634 12.579611 5.455450 32 H 2.100652 2.150704 6.345844 9.643943 1.081798 33 H 3.232811 2.148434 6.164837 12.287098 3.146260 34 H 3.236929 5.018466 1.923270 8.170293 4.374829 35 H 5.085781 6.138598 3.322419 10.949543 6.146256 36 H 6.883030 8.920792 3.350368 7.716595 8.183133 37 H 6.890708 9.102505 4.073077 5.635881 8.091126 38 H 8.082427 10.314764 5.836246 3.491381 9.116761 39 H 6.632108 8.682462 4.892001 3.495050 7.487220 40 H 5.126875 7.214437 2.524153 5.648954 6.214558 41 H 4.205608 4.556742 4.930911 10.716224 4.600311 42 H 7.149750 6.273196 8.285408 14.930585 7.160710 43 H 6.734071 6.123863 7.453805 14.712525 7.004704 44 H 3.259350 3.960019 4.091305 10.986331 4.117526 45 H 2.515495 4.185657 2.765586 9.230679 3.745528 46 H 5.641775 6.968412 2.991351 9.638854 6.671272 47 H 6.638330 7.928672 3.469661 10.542133 7.746927 48 H 6.090842 6.953594 4.180231 11.327969 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798905 2.545023 1.566302 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211721 4.789064 4.819099 3.915589 4.673558 18 C 6.672460 4.387698 4.272787 3.671321 4.347502 19 C 10.377972 8.975810 8.934450 8.921990 9.263428 20 C 7.387288 5.369402 5.286379 4.934340 5.478755 21 C 8.374880 6.411881 6.531465 6.147078 6.769755 22 C 9.255020 7.492875 7.598789 7.345469 7.885339 23 C 9.259107 7.685852 7.634342 7.544826 7.934197 24 C 8.374604 6.841796 6.603042 6.599907 6.872080 25 C 7.397457 5.642478 5.347175 5.237730 5.561900 26 C 3.316206 2.517892 1.524982 2.537842 2.998739 27 C 3.735578 3.585939 2.534092 3.623080 3.665551 28 C 4.403949 4.727780 3.809470 4.770808 4.657944 29 C 4.715032 5.087902 4.353908 5.125971 5.096594 30 C 4.383788 4.399084 3.851565 4.424420 4.637559 31 C 3.688588 3.113801 2.564738 3.127535 3.617184 32 H 3.130946 4.457736 5.221271 6.632455 7.638487 33 H 1.081084 2.861278 3.589968 4.875663 5.919142 34 H 4.381101 2.658088 1.923804 2.480358 3.077308 35 H 4.916030 2.739053 2.169165 1.093557 2.154789 36 H 8.130255 5.747206 5.878397 4.951789 5.672673 37 H 8.615756 6.563346 6.822463 6.313259 7.047951 38 H 10.091256 8.353749 8.560446 8.276653 8.864358 39 H 8.625396 7.299629 6.944816 7.075912 7.213852 40 H 6.849651 5.155465 4.630775 4.613402 4.789713 41 H 4.018590 3.824973 2.724822 3.863038 3.818562 42 H 5.548000 6.136045 5.437770 6.176812 6.060453 43 H 5.032415 5.080072 4.700886 5.099367 5.350148 44 H 2.725437 1.091295 2.189206 2.816846 4.227861 45 H 3.301898 1.091380 2.177689 2.730021 4.176176 46 H 6.076314 4.224449 2.785715 2.169520 1.092367 47 H 6.848969 4.712430 3.515193 2.172167 1.093082 48 H 5.880678 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544714 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759070 10.299704 6.767791 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909045 11.868539 8.753722 29 C 6.579230 8.992132 8.556430 12.919283 9.552185 30 C 5.874461 8.221718 7.968681 12.739378 9.100329 31 C 4.532895 6.859825 6.616177 11.498357 7.771875 32 H 6.759475 7.926058 7.041849 8.887174 7.135299 33 H 5.733876 7.630289 7.224152 11.294902 8.086355 34 H 2.436321 4.187178 3.172124 7.107400 3.783533 35 H 2.119182 4.263136 4.332673 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186756 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768499 6.907814 42 H 7.643537 10.058874 9.632881 13.936940 10.622502 43 H 6.519902 8.782624 8.670869 13.633828 9.877280 44 H 3.386214 5.145616 5.014312 9.892347 6.135849 45 H 2.552528 3.923285 3.538355 8.138911 4.486215 46 H 2.767250 4.799253 4.189994 8.574641 5.085824 47 H 2.690992 4.482876 4.394828 9.432160 5.580350 48 H 3.436271 5.707383 5.404083 10.242609 6.527096 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082595 9.038864 7.930656 6.719314 27 C 8.705467 9.614343 9.370980 8.149451 7.063853 28 C 10.088787 10.997927 10.730239 9.486770 8.425429 29 C 10.851019 11.859843 11.718467 10.529489 9.386771 30 C 10.333759 11.442482 11.463914 10.369441 9.137861 31 C 8.979626 10.112090 10.194816 9.152680 7.889552 32 H 7.905834 8.355943 8.091679 7.332423 6.823951 33 H 9.102240 10.066476 10.126397 9.223673 8.166974 34 H 5.112892 6.007117 5.854242 4.737403 3.545485 35 H 6.804305 8.074508 8.404140 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403524 6.419217 42 H 11.928308 12.926133 12.755880 11.546296 10.425417 43 H 11.064420 12.225350 12.329755 11.281033 10.016774 44 H 7.100218 8.259275 8.573378 7.796331 6.559598 45 H 5.426193 6.528689 6.830051 6.111400 4.920023 46 H 6.442886 7.429733 7.308396 6.150486 4.920334 47 H 6.778490 7.934070 8.088436 7.122541 5.810883 48 H 7.832892 8.935630 8.935819 7.822525 6.540407 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645113 5.637793 6.466813 7.232417 7.238890 33 H 3.156641 3.668885 4.082654 4.086058 3.621167 34 H 3.196446 3.611174 4.996441 5.879390 5.636559 35 H 2.764375 4.042398 5.000503 5.057352 4.104271 36 H 7.302354 8.315330 9.603057 10.032400 9.217268 37 H 8.342475 9.148848 10.519218 11.167779 10.526094 38 H 10.060715 10.637998 12.023837 12.856385 12.392933 39 H 8.154357 8.188485 9.471599 10.606723 10.588462 40 H 5.900466 6.128601 7.467397 8.477623 8.320642 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988568 4.928006 4.985129 4.051201 45 H 3.462575 4.491584 5.717453 6.140466 5.434908 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008389 4.727613 5.639645 5.960346 5.406273 48 H 2.666762 3.192209 3.928299 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495149 0.000000 33 H 3.120150 4.161997 0.000000 34 H 4.435995 5.005966 4.958752 0.000000 35 H 2.832798 7.123841 4.789512 3.483055 0.000000 36 H 7.857477 8.728015 8.554339 5.229407 5.206396 37 H 9.148614 8.359687 9.279004 5.640858 6.817413 38 H 11.046499 9.108843 10.906895 7.030400 8.943285 39 H 9.448897 7.389554 9.498266 5.025217 8.085040 40 H 7.131757 6.464405 7.579289 2.761436 5.629923 41 H 3.369445 5.293471 4.221909 3.170549 4.522595 42 H 3.390731 8.017036 4.853255 6.933335 6.064456 43 H 2.136241 8.028701 4.130999 6.557886 4.576313 44 H 2.806427 5.154480 2.687425 3.641696 2.564510 45 H 4.106439 4.594271 3.791855 2.555327 3.019870 46 H 4.248284 7.414979 6.252141 2.655726 3.062789 47 H 4.428779 8.594206 6.840484 3.887189 2.514403 48 H 3.065556 7.890613 5.742596 3.750286 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305050 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811204 10.096623 7.340880 5.439271 42 H 11.095208 12.250927 13.927996 11.582122 9.496003 43 H 9.728922 11.173581 13.144596 11.552263 9.241164 44 H 6.036945 7.111102 9.066887 8.311474 6.116851 45 H 4.829001 5.526246 7.346997 6.683717 4.608229 46 H 5.810313 6.879197 8.455296 6.376681 4.040573 47 H 5.373039 6.965501 8.863770 7.540663 5.153445 48 H 6.703480 8.112985 9.925173 8.087694 5.702450 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985229 4.530364 0.000000 45 H 4.567432 7.199676 6.085399 1.772527 0.000000 46 H 3.495123 6.394539 6.057685 4.767557 4.406539 47 H 4.897051 6.874106 5.985674 4.912787 4.822190 48 H 3.556634 5.132397 4.544120 4.416970 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586287226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000025 -0.000009 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000046 -0.000000004 -0.000000407 2 9 0.000000305 0.000000498 0.000000347 3 9 0.000000288 0.000000870 0.000000182 4 8 0.000000176 0.000000045 0.000000036 5 7 0.000000416 0.000000544 -0.000000028 6 7 0.000000043 -0.000000151 0.000000759 7 7 -0.000000141 0.000000001 0.000000645 8 7 -0.000000171 -0.000000071 -0.000000143 9 7 -0.000000377 -0.000001325 -0.000000610 10 6 0.000000409 -0.000000277 0.000000894 11 6 -0.000000043 0.000000068 0.000000614 12 6 -0.000000115 -0.000000007 0.000000388 13 6 0.000000027 0.000000235 0.000000042 14 6 -0.000000030 0.000000274 -0.000000110 15 6 0.000000092 0.000000378 -0.000000318 16 6 0.000000007 0.000000069 -0.000000168 17 6 -0.000000107 -0.000000355 -0.000000184 18 6 -0.000000007 -0.000000435 -0.000000373 19 6 -0.000000405 -0.000001119 -0.000000579 20 6 -0.000000143 -0.000000638 -0.000000319 21 6 -0.000000280 -0.000000746 -0.000000483 22 6 -0.000000421 -0.000000923 -0.000000458 23 6 -0.000000217 -0.000000993 -0.000000507 24 6 -0.000000257 -0.000000687 -0.000000589 25 6 -0.000000310 -0.000000478 -0.000000384 26 6 -0.000000021 0.000000565 0.000000222 27 6 0.000000185 0.000000604 0.000000169 28 6 0.000000203 0.000000792 0.000000328 29 6 0.000000197 0.000001001 0.000000333 30 6 0.000000314 0.000000850 0.000000343 31 6 0.000000156 0.000000656 0.000000407 32 1 0.000000173 -0.000000239 0.000000775 33 1 0.000000397 0.000000215 0.000000870 34 1 -0.000000040 0.000000031 -0.000000025 35 1 -0.000000004 0.000000337 -0.000000042 36 1 -0.000000190 -0.000000516 -0.000000370 37 1 -0.000000239 -0.000000847 -0.000000356 38 1 -0.000000352 -0.000001175 -0.000000448 39 1 -0.000000250 -0.000000692 -0.000000540 40 1 -0.000000170 -0.000000351 -0.000000397 41 1 0.000000147 0.000000468 0.000000051 42 1 0.000000320 0.000001122 0.000000422 43 1 0.000000324 0.000000957 0.000000468 44 1 0.000000133 0.000000188 0.000000349 45 1 0.000000031 -0.000000196 0.000000268 46 1 -0.000000056 0.000000358 -0.000000402 47 1 -0.000000025 0.000000466 -0.000000427 48 1 0.000000072 0.000000629 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001325 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000076 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= -5.87D-11 DEPred=-1.99D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-8.26351831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 -0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84225 D7 -2.94040 -0.00000 0.00000 0.00001 0.00001 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 -0.00000 0.00000 -0.00000 -0.00000 0.03942 D14 -1.56873 -0.00000 0.00000 -0.00004 -0.00004 -1.56876 D15 2.56799 -0.00000 0.00000 -0.00004 -0.00004 2.56795 D16 0.52851 -0.00000 0.00000 -0.00004 -0.00004 0.52847 D17 1.53703 -0.00000 0.00000 -0.00004 -0.00004 1.53699 D18 -0.60944 -0.00000 0.00000 -0.00004 -0.00004 -0.60948 D19 -2.64892 -0.00000 0.00000 -0.00004 -0.00004 -2.64896 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00001 0.00001 -3.12400 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 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1.34197 -0.00000 0.00000 -0.00001 -0.00001 1.34196 D67 0.30060 -0.00000 0.00000 -0.00001 -0.00001 0.30059 D68 -2.86890 -0.00000 0.00000 -0.00002 -0.00002 -2.86891 D69 -0.01284 0.00000 0.00000 0.00000 0.00000 -0.01284 D70 -3.13877 0.00000 0.00000 0.00001 0.00001 -3.13876 D71 3.10298 -0.00000 0.00000 -0.00000 -0.00000 3.10298 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86892 0.00000 0.00000 0.00000 0.00000 2.86892 D74 -0.27440 -0.00000 0.00000 -0.00000 -0.00000 -0.27440 D75 -0.28915 -0.00000 0.00000 -0.00000 -0.00000 -0.28915 D76 2.85072 -0.00000 0.00000 -0.00001 -0.00001 2.85072 D77 3.12914 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 -0.00000 0.00000 -0.00000 -0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 -0.00000 -0.00000 -0.01076 D80 3.11152 0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D84 3.14115 -0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000028 0.000004 NO Predicted change in Energy=-2.317359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.977265 6.694378 2 9 0 -2.005381 10.811599 2.790458 3 9 0 2.380431 9.362863 -0.051219 4 8 0 1.084756 8.431544 4.468655 5 7 0 1.112902 11.207009 5.095353 6 7 0 2.111502 10.935128 5.962673 7 7 0 2.702799 12.624624 4.577915 8 7 0 -0.487052 7.380684 6.491409 9 7 0 3.763369 4.203092 11.978385 10 6 0 3.037966 11.809921 5.611626 11 6 0 1.483570 12.211747 4.279349 12 6 0 -0.111184 10.438724 5.109418 13 6 0 -0.054419 9.196628 4.176825 14 6 0 -1.350906 8.340592 4.375888 15 6 0 -1.363100 7.114365 3.453568 16 6 0 -1.472195 7.893363 5.806948 17 6 0 -2.182718 7.278579 8.051763 18 6 0 -0.862541 7.032633 7.771376 19 6 0 2.980395 4.686015 11.266881 20 6 0 0.125106 6.437947 8.682746 21 6 0 -0.109180 6.369118 10.064295 22 6 0 0.820815 5.793643 10.914435 23 6 0 2.016785 5.278581 10.393123 24 6 0 2.266417 5.349675 9.015728 25 6 0 1.326842 5.924524 8.174054 26 6 0 0.065209 9.648516 2.725255 27 6 0 1.182089 9.293448 1.967006 28 6 0 1.293243 9.720933 0.652485 29 6 0 0.324966 10.502229 0.040645 30 6 0 -0.793890 10.863885 0.784483 31 6 0 -0.902683 10.436137 2.097898 32 1 0 3.987947 11.865161 6.126186 33 1 0 0.841907 12.607202 3.504348 34 1 0 0.914044 7.995918 5.326345 35 1 0 -2.211645 8.972413 4.139676 36 1 0 -2.732893 7.070648 8.958198 37 1 0 -1.018899 6.784562 10.485372 38 1 0 0.632233 5.747670 11.981604 39 1 0 3.191806 4.952180 8.612740 40 1 0 1.515706 5.973321 7.107554 41 1 0 1.958478 8.684685 2.413072 42 1 0 0.446198 10.817699 -0.989494 43 1 0 -1.583716 11.472954 0.358723 44 1 0 -0.939520 11.090535 4.826702 45 1 0 -0.259685 10.114549 6.140906 46 1 0 -0.479542 6.497712 3.633367 47 1 0 -2.255028 6.509366 3.635966 48 1 0 -1.366238 7.421427 2.404890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918719 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642851 4.246169 4.793265 0.000000 5 N 5.441756 3.897765 5.612014 2.845479 0.000000 6 N 5.920250 5.198743 6.221836 3.090992 1.350321 7 N 7.628549 5.352478 5.672027 4.495766 2.192064 8 N 2.556260 5.270060 7.413332 2.768832 4.376025 9 N 9.350309 12.703103 13.162337 9.025011 10.171330 10 C 7.203490 5.864382 6.203891 4.066305 2.082285 11 C 6.599079 4.043512 5.260639 3.805893 1.346386 12 C 4.088013 3.017381 5.830763 2.422731 1.445285 13 C 4.036464 2.887281 4.881853 1.402940 2.499593 14 C 2.847954 3.007956 5.879387 2.439125 3.847640 15 C 3.716407 3.810744 5.599402 2.959285 5.057250 16 C 1.738193 4.230792 7.163818 2.935757 4.262552 17 C 1.715143 6.339952 9.530209 4.984414 5.918956 18 C 2.543650 6.355800 8.782928 4.081285 5.337499 19 C 8.190297 11.585787 12.261005 7.989888 9.170532 20 C 3.983503 7.641129 9.482815 4.759614 6.048892 21 C 4.700520 8.731547 10.839018 6.081963 7.041951 22 C 6.074957 9.958225 11.636894 6.969668 7.953085 23 C 6.765799 10.227053 11.220423 6.775632 8.001852 24 C 6.297188 9.318522 9.916059 5.618730 7.142011 25 C 4.981780 7.998144 8.977045 4.480373 6.117910 26 C 5.265518 2.375785 3.626384 2.357952 3.023892 27 C 6.424480 3.625302 2.348207 2.647753 3.667840 28 C 7.594246 4.079387 1.343649 4.033503 4.688285 29 C 7.840133 3.617692 2.351920 4.946947 5.164071 30 C 6.926085 2.344010 3.609401 4.797782 4.726224 31 C 5.605752 1.355195 4.068102 3.686298 3.693449 32 H 7.985863 6.939528 6.856088 4.792249 3.124366 33 H 6.789754 3.441058 5.053202 4.292433 2.136650 34 H 4.112708 4.783495 5.739079 0.977009 3.225525 35 H 2.843149 2.290313 6.229223 3.356640 4.118174 36 H 2.449580 7.250172 10.609898 6.048346 6.842602 37 H 4.424843 8.740816 11.367622 6.583222 7.290743 38 H 6.772133 10.820237 12.685214 7.990767 8.800903 39 H 7.122528 9.759226 9.755852 5.806813 7.471061 40 H 4.925247 7.378638 7.967734 3.632130 5.621628 41 H 6.562391 4.514240 2.590502 2.247863 3.777797 42 H 8.873685 4.505365 2.595797 5.991066 6.133630 43 H 7.366595 2.555099 4.509434 5.767361 5.456934 44 H 4.157030 2.315200 6.148255 3.360971 2.073204 45 H 3.491407 3.841722 6.773305 2.726986 2.042216 46 H 4.211116 4.652773 5.474003 2.623823 5.181773 47 H 3.465812 4.391630 6.574592 3.942372 5.961595 48 H 4.611167 3.471373 4.882538 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429270 0.000000 9 N 9.178113 11.261170 7.633483 0.000000 10 C 1.321678 1.358174 5.728692 9.946138 0.000000 11 C 2.204004 1.321411 5.667075 11.340687 2.086282 12 C 2.432035 3.602659 3.376802 10.053755 3.471245 13 C 3.301947 4.417497 2.973572 10.018745 4.295440 14 C 4.608446 5.901379 2.478528 10.053491 5.729354 15 C 5.741664 6.939643 3.172833 10.364782 6.787845 16 C 4.703134 6.428525 1.304543 8.894709 5.976548 17 C 6.014563 8.032190 2.306601 7.760988 7.330952 18 C 5.229322 7.360720 1.378566 6.863255 6.534597 19 C 8.242633 10.384644 6.487647 1.162970 9.095892 20 C 5.618648 7.859332 2.462813 5.393771 6.839198 21 C 6.527111 8.782878 3.732501 4.832395 7.702800 22 C 7.254011 9.505558 4.877742 3.510052 8.320525 23 C 7.185707 9.394232 5.090325 2.592351 8.158671 24 C 6.367294 8.532848 4.251915 3.511816 7.342886 25 C 5.532815 7.727665 2.870872 4.834555 6.643182 26 C 4.040243 4.387078 4.430798 11.355590 4.673339 27 C 4.418628 4.497348 5.187959 11.523993 4.802101 28 C 5.508350 5.082054 6.537527 12.838384 5.656944 29 C 6.200769 5.544860 7.212197 13.928796 6.332951 30 C 5.938016 5.451346 6.692970 13.799935 6.235337 31 C 4.926540 4.892797 5.367634 12.579623 5.455482 32 H 2.100653 2.150705 6.345829 9.643960 1.081798 33 H 3.232811 2.148434 6.164833 12.287119 3.146260 34 H 3.236940 5.018437 1.923268 8.170300 4.374820 35 H 5.085781 6.138604 3.322420 10.949547 6.146260 36 H 6.882989 8.920777 3.350368 7.716594 8.183096 37 H 6.890676 9.102494 4.073077 5.635881 8.091093 38 H 8.082418 10.314763 5.836246 3.491381 9.116745 39 H 6.632162 8.682472 4.892001 3.495051 7.487253 40 H 5.126915 7.214436 2.524152 5.648955 6.214578 41 H 4.205661 4.556718 4.930910 10.716227 4.600342 42 H 7.149801 6.273219 8.285406 14.930590 7.160765 43 H 6.734103 6.123899 7.453804 14.712537 7.004747 44 H 3.259343 3.960027 4.091329 10.986383 4.117526 45 H 2.515481 4.185657 2.765605 9.230734 3.745521 46 H 5.641795 6.968394 2.991338 9.638823 6.671277 47 H 6.638337 7.928663 3.469652 10.542103 7.746928 48 H 6.090862 6.953586 4.180223 11.327945 6.995645 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386276 1.554270 0.000000 14 C 4.798898 2.545022 1.566302 0.000000 15 C 5.896503 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969472 2.523072 1.504214 2.481358 17 C 7.211721 4.789067 4.819099 3.915589 4.673557 18 C 6.672459 4.387712 4.272790 3.671320 4.347494 19 C 10.377992 8.975850 8.934463 8.921989 9.263406 20 C 7.387293 5.369426 5.286386 4.934339 5.478741 21 C 8.374889 6.411904 6.531472 6.147078 6.769743 22 C 9.255034 7.492905 7.598798 7.345469 7.885323 23 C 9.259122 7.685888 7.634353 7.544825 7.934177 24 C 8.374615 6.841833 6.603054 6.599904 6.872056 25 C 7.397463 5.642510 5.347185 5.237727 5.561879 26 C 3.316189 2.517891 1.524981 2.537841 2.998737 27 C 3.735544 3.585939 2.534092 3.623080 3.665550 28 C 4.403921 4.727779 3.809470 4.770807 4.657942 29 C 4.715022 5.087899 4.353907 5.125968 5.096590 30 C 4.383794 4.399081 3.851564 4.424417 4.637555 31 C 3.688594 3.113797 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221284 6.632457 7.638498 33 H 1.081084 2.861280 3.589936 4.875651 5.919112 34 H 4.381070 2.658092 1.923805 2.480356 3.077307 35 H 4.916036 2.739052 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878396 4.951789 5.672671 37 H 8.615765 6.563363 6.822467 6.313260 7.047944 38 H 10.091273 8.353778 8.560454 8.276654 8.864345 39 H 8.625408 7.299670 6.944830 7.075909 7.213825 40 H 6.849652 5.155497 4.630786 4.613397 4.789689 41 H 4.018544 3.824976 2.724824 3.863039 3.818563 42 H 5.547992 6.136043 5.437769 6.176809 6.060449 43 H 5.032431 5.080067 4.700884 5.099363 5.350143 44 H 2.725450 1.091295 2.189207 2.816853 4.227865 45 H 3.301904 1.091380 2.177689 2.730014 4.176172 46 H 6.076290 4.224452 2.785718 2.169521 1.092366 47 H 6.848956 4.712428 3.515193 2.172166 1.093082 48 H 5.880661 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161024 3.763700 2.486655 3.719371 1.402333 26 C 3.865360 6.248316 5.759071 10.299713 6.767794 27 C 4.873460 7.239191 6.556104 10.533281 7.373755 28 C 6.128308 8.532099 7.909044 11.868542 8.753721 29 C 6.579227 8.992130 8.556428 12.919289 9.552185 30 C 5.874458 8.221716 7.968681 12.739387 9.100332 31 C 4.532892 6.859823 6.616178 11.498367 7.771879 32 H 6.759456 7.926013 7.041818 8.887184 7.135278 33 H 5.733875 7.630305 7.224160 11.294921 8.086366 34 H 2.436316 4.187172 3.172120 7.107406 3.783533 35 H 2.119183 4.263136 4.332675 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607431 2.940127 37 H 4.829344 2.742441 2.729792 4.583558 2.162950 38 H 6.867240 5.070630 4.648817 2.674285 3.408243 39 H 6.186754 5.883226 4.633995 2.675818 3.408380 40 H 3.782286 4.034051 2.686794 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768501 6.907814 42 H 7.643534 10.058871 9.632879 13.936945 10.622502 43 H 6.519898 8.782622 8.670869 13.633839 9.877284 44 H 3.386228 5.145636 5.014339 9.892397 6.135885 45 H 2.552524 3.923284 3.538372 8.138964 4.486248 46 H 2.767248 4.799248 4.189982 8.574611 5.085804 47 H 2.690992 4.482876 4.394819 9.432132 5.580334 48 H 3.436270 5.707382 5.404076 10.242586 6.527083 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040297 9.082601 9.038871 7.930662 6.719318 27 C 8.705468 9.614345 9.370983 8.149454 7.063855 28 C 10.088787 10.997928 10.730240 9.486771 8.425429 29 C 10.851021 11.859846 11.718471 10.529491 9.386771 30 C 10.333764 11.442489 11.463921 10.369446 9.137864 31 C 8.979632 10.112098 10.194825 9.152687 7.889557 32 H 7.905798 8.355919 8.091679 7.332440 6.823958 33 H 9.102261 10.066499 10.126413 9.223679 8.166976 34 H 5.112889 6.007116 5.854246 4.737411 3.545493 35 H 6.804309 8.074512 8.404143 7.546732 6.171444 36 H 2.932484 4.252815 5.275410 5.287548 4.290679 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051274 8.676760 7.403526 6.419219 42 H 11.928310 12.926136 12.755883 11.546296 10.425416 43 H 11.064426 12.225358 12.329763 11.281038 10.016777 44 H 7.100256 8.259318 8.573424 7.796375 6.559637 45 H 5.426223 6.528728 6.830100 6.111451 4.920068 46 H 6.442868 7.429710 7.308368 6.150455 4.920306 47 H 6.778476 7.934051 8.088411 7.122513 5.810858 48 H 7.832881 8.935615 8.935799 7.822501 6.540386 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645150 5.637847 6.466881 7.232484 7.238944 33 H 3.156592 3.668802 4.082570 4.085998 3.621140 34 H 3.196447 3.611176 4.996443 5.879391 5.636558 35 H 2.764375 4.042399 5.000503 5.057350 4.104268 36 H 7.302353 8.315328 9.603054 10.032398 9.217266 37 H 8.342478 9.148847 10.519218 11.167782 10.526099 38 H 10.060721 10.638000 12.023838 12.856389 12.392942 39 H 8.154364 8.188488 9.471600 10.606725 10.588467 40 H 5.900470 6.128603 7.467397 8.477622 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988559 4.927994 4.985114 4.051186 45 H 3.462573 4.491587 5.717454 6.140464 5.434901 46 H 3.324002 3.654301 4.734721 5.439765 5.222875 47 H 4.008385 4.727611 5.639641 5.960340 5.406266 48 H 2.666758 3.192206 3.928294 4.235702 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495188 0.000000 33 H 3.120131 4.161998 0.000000 34 H 4.435994 5.005963 4.958712 0.000000 35 H 2.832796 7.123844 4.789521 3.483053 0.000000 36 H 7.857475 8.727962 8.554362 5.229400 5.206397 37 H 9.148619 8.359634 9.279032 5.640852 6.817419 38 H 11.046508 9.108810 10.906925 7.030398 8.943290 39 H 9.448904 7.389594 9.498266 5.025229 8.085040 40 H 7.131759 6.464429 7.579279 2.761449 5.629920 41 H 3.369445 5.293523 4.221819 3.170553 4.522597 42 H 3.390731 8.017111 4.853198 6.933336 6.064454 43 H 2.136240 8.028753 4.130995 6.557885 4.576309 44 H 2.806415 5.154477 2.687449 3.641703 2.564517 45 H 4.106431 4.594261 3.791867 2.555338 3.019858 46 H 4.248283 7.414993 6.252100 2.655726 3.062789 47 H 4.428773 8.594211 6.840463 3.887188 2.514400 48 H 3.065552 7.890635 5.742559 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811202 10.096622 7.340884 5.439274 42 H 11.095206 12.250929 13.928000 11.582123 9.496001 43 H 9.728920 11.173588 13.144606 11.552268 9.241163 44 H 6.036965 7.111136 9.066931 8.311519 6.116887 45 H 4.828999 5.526265 7.347034 6.683773 4.608275 46 H 5.810308 6.879184 8.455274 6.376647 4.040542 47 H 5.373039 6.965494 8.863753 7.540630 5.153416 48 H 6.703479 8.112979 9.925159 8.087666 5.702426 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473490 5.985214 4.530349 0.000000 45 H 4.567440 7.199673 6.085389 1.772528 0.000000 46 H 3.495127 6.394539 6.057684 4.767563 4.406541 47 H 4.897052 6.874099 5.985666 4.912791 4.822184 48 H 3.556631 5.132391 4.544114 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584200953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000029 0.000010 -0.000010 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3594 1035. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 -0.000000175 -0.000000002 2 9 0.000000031 0.000000664 0.000000279 3 9 0.000000160 0.000000914 0.000000282 4 8 -0.000000132 0.000000264 -0.000000023 5 7 -0.000000088 -0.000000431 0.000001047 6 7 0.000000076 -0.000000252 0.000000232 7 7 0.000000496 0.000000117 0.000000919 8 7 0.000000030 -0.000000261 -0.000000336 9 7 -0.000000425 -0.000001272 -0.000000645 10 6 -0.000000186 0.000000018 0.000000456 11 6 0.000000404 0.000000252 0.000000749 12 6 0.000000354 0.000000201 0.000000271 13 6 0.000000141 0.000000224 0.000000194 14 6 0.000000069 0.000000231 -0.000000061 15 6 -0.000000067 0.000000496 -0.000000291 16 6 -0.000000102 -0.000000041 -0.000000187 17 6 -0.000000193 -0.000000348 -0.000000455 18 6 -0.000000318 -0.000000256 -0.000000210 19 6 -0.000000502 -0.000001050 -0.000000741 20 6 -0.000000295 -0.000000464 -0.000000461 21 6 -0.000000251 -0.000000838 -0.000000235 22 6 -0.000000072 -0.000001106 -0.000000521 23 6 -0.000000314 -0.000000944 -0.000000434 24 6 -0.000000281 -0.000000740 -0.000000243 25 6 -0.000000037 -0.000000598 -0.000000491 26 6 0.000000359 0.000000400 0.000000190 27 6 0.000000167 0.000000539 0.000000145 28 6 0.000000253 0.000000828 0.000000136 29 6 0.000000367 0.000000906 0.000000372 30 6 0.000000204 0.000000902 0.000000402 31 6 0.000000225 0.000000674 0.000000113 32 1 0.000000084 -0.000000299 0.000000685 33 1 0.000000117 0.000000423 0.000000638 34 1 0.000000016 -0.000000038 -0.000000142 35 1 0.000000138 0.000000332 0.000000016 36 1 -0.000000173 -0.000000465 -0.000000373 37 1 -0.000000278 -0.000000804 -0.000000369 38 1 -0.000000372 -0.000001138 -0.000000531 39 1 -0.000000299 -0.000000641 -0.000000529 40 1 -0.000000170 -0.000000313 -0.000000442 41 1 0.000000092 0.000000471 0.000000128 42 1 0.000000337 0.000001144 0.000000405 43 1 0.000000297 0.000000998 0.000000438 44 1 0.000000116 0.000000136 0.000000472 45 1 0.000000038 0.000000010 0.000000267 46 1 0.000000033 0.000000350 -0.000000368 47 1 -0.000000012 0.000000387 -0.000000472 48 1 0.000000057 0.000000592 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000087 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= 6.05D-11 DEPred=-2.32D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.00971989D-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= 2.33368367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10954 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 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0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.591283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964434 7.977239 6.694368 2 9 0 -2.005369 10.811614 2.790470 3 9 0 2.380432 9.362866 -0.051217 4 8 0 1.084751 8.431517 4.468643 5 7 0 1.112912 11.206992 5.095353 6 7 0 2.111548 10.935079 5.962622 7 7 0 2.702781 12.624638 4.577913 8 7 0 -0.487060 7.380672 6.491405 9 7 0 3.763378 4.203145 11.978403 10 6 0 3.037993 11.809892 5.611577 11 6 0 1.483544 12.211766 4.279377 12 6 0 -0.111170 10.438702 5.109431 13 6 0 -0.054418 9.196614 4.176825 14 6 0 -1.350912 8.340586 4.375884 15 6 0 -1.363115 7.114366 3.453555 16 6 0 -1.472203 7.893347 5.806942 17 6 0 -2.182730 7.278557 8.051753 18 6 0 -0.862551 7.032619 7.771370 19 6 0 2.980400 4.686055 11.266895 20 6 0 0.125100 6.437944 8.682745 21 6 0 -0.109191 6.369115 10.064293 22 6 0 0.820807 5.793653 10.914438 23 6 0 2.016786 5.278605 10.393133 24 6 0 2.266422 5.349699 9.015739 25 6 0 1.326844 5.924535 8.174059 26 6 0 0.065212 9.648514 2.725259 27 6 0 1.182088 9.293444 1.967007 28 6 0 1.293246 9.720939 0.652489 29 6 0 0.324976 10.502247 0.040655 30 6 0 -0.793878 10.863906 0.784496 31 6 0 -0.902674 10.436148 2.097907 32 1 0 3.987993 11.865115 6.126101 33 1 0 0.841847 12.607252 3.504420 34 1 0 0.914041 7.995890 5.326334 35 1 0 -2.211646 8.972416 4.139678 36 1 0 -2.732905 7.070623 8.958187 37 1 0 -1.018917 6.784550 10.485366 38 1 0 0.632222 5.747681 11.981606 39 1 0 3.191818 4.952215 8.612755 40 1 0 1.515712 5.973332 7.107560 41 1 0 1.958473 8.684671 2.413069 42 1 0 0.446212 10.817725 -0.989481 43 1 0 -1.583698 11.472985 0.358741 44 1 0 -0.939511 11.090513 4.826734 45 1 0 -0.259656 10.114518 6.140918 46 1 0 -0.479559 6.497708 3.633346 47 1 0 -2.255044 6.509369 3.635952 48 1 0 -1.366255 7.421435 2.404880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918730 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246171 4.793260 0.000000 5 N 5.441774 3.897755 5.612004 2.845490 0.000000 6 N 5.920292 5.198731 6.221770 3.090972 1.350321 7 N 7.628566 5.352447 5.672029 4.495800 2.192064 8 N 2.556261 5.270061 7.413333 2.768832 4.376025 9 N 9.350309 12.703087 13.162334 9.025003 10.171294 10 C 7.203527 5.864359 6.203834 4.066309 2.082285 11 C 6.599084 4.043487 5.260674 3.805935 1.346386 12 C 4.088024 3.017389 5.830762 2.422731 1.445284 13 C 4.036470 2.887285 4.881852 1.402939 2.499594 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230798 7.163820 2.935760 4.262560 17 C 1.715142 6.339957 9.530211 4.984418 5.918966 18 C 2.543650 6.355801 8.782930 4.081287 5.337500 19 C 8.190297 11.585774 12.261003 7.989881 9.170500 20 C 3.983503 7.641125 9.482815 4.759613 6.048882 21 C 4.700518 8.731540 10.839018 6.081965 7.041943 22 C 6.074956 9.958216 11.636894 6.969667 7.953069 23 C 6.765799 10.227043 11.220422 6.775627 8.001826 24 C 6.297189 9.318514 9.916058 5.618722 7.141981 25 C 4.981782 7.998139 8.977045 4.480366 6.117888 26 C 5.265524 2.375786 3.626384 2.357951 3.023884 27 C 6.424483 3.625303 2.348207 2.647749 3.667833 28 C 7.594250 4.079387 1.343648 4.033499 4.688274 29 C 7.840139 3.617692 2.351920 4.946944 5.164056 30 C 6.926092 2.344009 3.609401 4.797781 4.726208 31 C 5.605760 1.355196 4.068102 3.686298 3.693436 32 H 7.985910 6.939503 6.856002 4.792241 3.124365 33 H 6.789740 3.441029 5.053300 4.292492 2.136650 34 H 4.112716 4.783499 5.739075 0.977009 3.225535 35 H 2.843151 2.290319 6.229224 3.356639 4.118171 36 H 2.449579 7.250177 10.609899 6.048350 6.842613 37 H 4.424840 8.740810 11.367624 6.583226 7.290743 38 H 6.772131 10.820226 12.685213 7.990768 8.800888 39 H 7.122529 9.759217 9.755849 5.806801 7.471024 40 H 4.925249 7.378635 7.967733 3.632118 5.621603 41 H 6.562392 4.514240 2.590502 2.247858 3.777793 42 H 8.873691 4.505365 2.595797 5.991063 6.133614 43 H 7.366603 2.555098 4.509434 5.767360 5.456918 44 H 4.157024 2.315212 6.148267 3.360971 2.073202 45 H 3.491431 3.841739 6.773299 2.726981 2.042217 46 H 4.211113 4.652776 5.474001 2.623815 5.181774 47 H 3.465802 4.391639 6.574595 3.942368 5.961597 48 H 4.611161 3.471377 4.882543 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434657 6.429286 0.000000 9 N 9.178077 11.261157 7.633482 0.000000 10 C 1.321678 1.358174 5.728707 9.946119 0.000000 11 C 2.204004 1.321411 5.667082 11.340664 2.086281 12 C 2.432036 3.602658 3.376788 10.053710 3.471244 13 C 3.301930 4.417507 2.973568 10.018729 4.295433 14 C 4.608444 5.901385 2.478528 10.053491 5.729355 15 C 5.741650 6.939653 3.172841 10.364805 6.787840 16 C 4.703152 6.428539 1.304543 8.894709 5.976567 17 C 6.014603 8.032208 2.306602 7.760989 7.330990 18 C 5.229342 7.360736 1.378566 6.863255 6.534622 19 C 8.242604 10.384635 6.487646 1.162970 9.095879 20 C 5.618653 7.859342 2.462813 5.393770 6.839214 21 C 6.527129 8.782888 3.732501 4.832394 7.702825 22 C 7.254016 9.505562 4.877742 3.510052 8.320540 23 C 7.185687 9.394230 5.090325 2.592351 8.158667 24 C 6.367259 8.532845 4.251915 3.511815 7.342870 25 C 5.532790 7.727667 2.870872 4.834555 6.643175 26 C 4.040206 4.387074 4.430798 11.355579 4.673309 27 C 4.418575 4.497354 5.187960 11.523986 4.802060 28 C 5.508291 5.082048 6.537528 12.838377 5.656891 29 C 6.200716 5.544836 7.212198 13.928787 6.332895 30 C 5.937976 5.451314 6.692971 13.799923 6.235289 31 C 4.926509 4.892773 5.367634 12.579610 5.455447 32 H 2.100652 2.150704 6.345848 9.643945 1.081798 33 H 3.232811 2.148434 6.164837 12.287097 3.146260 34 H 3.236931 5.018469 1.923270 8.170292 4.374832 35 H 5.085782 6.138597 3.322419 10.949542 6.146256 36 H 6.883034 8.920794 3.350368 7.716595 8.183138 37 H 6.890712 9.102508 4.073077 5.635881 8.091131 38 H 8.082430 10.314767 5.836246 3.491381 9.116766 39 H 6.632107 8.682463 4.892001 3.495050 7.487220 40 H 5.126874 7.214438 2.524153 5.648954 6.214559 41 H 4.205603 4.556741 4.930910 10.716221 4.600307 42 H 7.149745 6.273191 8.285408 14.930582 7.160704 43 H 6.734068 6.123857 7.453805 14.712524 7.004699 44 H 3.259350 3.960018 4.091304 10.986328 4.117526 45 H 2.515496 4.185657 2.765586 9.230675 3.745529 46 H 5.641775 6.968412 2.991351 9.638854 6.671272 47 H 6.638331 7.928672 3.469661 10.542133 7.746927 48 H 6.090841 6.953593 4.180231 11.327969 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798905 2.545023 1.566303 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969472 2.523073 1.504214 2.481359 17 C 7.211722 4.789064 4.819099 3.915589 4.673559 18 C 6.672461 4.387698 4.272787 3.671321 4.347502 19 C 10.377973 8.975808 8.934448 8.921989 9.263428 20 C 7.387289 5.369400 5.286379 4.934339 5.478755 21 C 8.374881 6.411880 6.531465 6.147078 6.769755 22 C 9.255021 7.492874 7.598789 7.345469 7.885339 23 C 9.259108 7.685851 7.634341 7.544826 7.934197 24 C 8.374604 6.841794 6.603041 6.599906 6.872080 25 C 7.397458 5.642476 5.347174 5.237729 5.561901 26 C 3.316205 2.517893 1.524982 2.537843 2.998739 27 C 3.735577 3.585939 2.534092 3.623081 3.665551 28 C 4.403948 4.727780 3.809470 4.770809 4.657945 29 C 4.715029 5.087902 4.353908 5.125972 5.096594 30 C 4.383785 4.399085 3.851566 4.424421 4.637559 31 C 3.688586 3.113802 2.564738 3.127536 3.617185 32 H 3.130946 4.457736 5.221271 6.632456 7.638487 33 H 1.081084 2.861278 3.589968 4.875662 5.919142 34 H 4.381103 2.658089 1.923804 2.480358 3.077308 35 H 4.916028 2.739054 2.169165 1.093557 2.154789 36 H 8.130256 5.747206 5.878397 4.951789 5.672673 37 H 8.615758 6.563346 6.822463 6.313259 7.047951 38 H 10.091257 8.353748 8.560445 8.276653 8.864359 39 H 8.625395 7.299626 6.944815 7.075911 7.213852 40 H 6.849651 5.155463 4.630774 4.613402 4.789714 41 H 4.018590 3.824972 2.724822 3.863038 3.818562 42 H 5.547998 6.136046 5.437770 6.176812 6.060453 43 H 5.032411 5.080073 4.700886 5.099368 5.350149 44 H 2.725436 1.091295 2.189206 2.816845 4.227861 45 H 3.301898 1.091380 2.177689 2.730022 4.176177 46 H 6.076314 4.224449 2.785715 2.169520 1.092367 47 H 6.848969 4.712430 3.515193 2.172167 1.093082 48 H 5.880678 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544714 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719370 1.402333 26 C 3.865362 6.248318 5.759070 10.299703 6.767790 27 C 4.873462 7.239192 6.556104 10.533274 7.373753 28 C 6.128310 8.532101 7.909045 11.868537 8.753721 29 C 6.579230 8.992133 8.556430 12.919281 9.552184 30 C 5.874462 8.221719 7.968682 12.739376 9.100330 31 C 4.532896 6.859826 6.616178 11.498356 7.771876 32 H 6.759478 7.926063 7.041854 8.887177 7.135304 33 H 5.733876 7.630288 7.224152 11.294902 8.086355 34 H 2.436321 4.187179 3.172124 7.107399 3.783533 35 H 2.119182 4.263136 4.332673 9.804461 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675817 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768496 6.907813 42 H 7.643537 10.058874 9.632881 13.936938 10.622502 43 H 6.519903 8.782625 8.670870 13.633827 9.877281 44 H 3.386213 5.145615 5.014311 9.892344 6.135847 45 H 2.552530 3.923287 3.538355 8.138907 4.486214 46 H 2.767250 4.799254 4.189995 8.574641 5.085825 47 H 2.690991 4.482876 4.394828 9.432160 5.580350 48 H 3.436271 5.707383 5.404084 10.242609 6.527096 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040292 9.082595 9.038863 7.930655 6.719313 27 C 8.705466 9.614342 9.370979 8.149449 7.063851 28 C 10.088787 10.997925 10.730237 9.486768 8.425427 29 C 10.851018 11.859842 11.718466 10.529487 9.386770 30 C 10.333759 11.442482 11.463914 10.369440 9.137860 31 C 8.979626 10.112090 10.194816 9.152680 7.889552 32 H 7.905840 8.355949 8.091683 7.332426 6.823953 33 H 9.102240 10.066476 10.126397 9.223673 8.166974 34 H 5.112892 6.007116 5.854241 4.737402 3.545484 35 H 6.804305 8.074508 8.404140 7.546731 6.171444 36 H 2.932484 4.252816 5.275411 5.287549 4.290681 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051273 8.676757 7.403521 6.419215 42 H 11.928308 12.926132 12.755879 11.546294 10.425415 43 H 11.064421 12.225351 12.329755 11.281032 10.016774 44 H 7.100216 8.259273 8.573376 7.796328 6.559595 45 H 5.426192 6.528687 6.830049 6.111396 4.920020 46 H 6.442887 7.429734 7.308397 6.150487 4.920335 47 H 6.778490 7.934070 8.088436 7.122542 5.810884 48 H 7.832893 8.935631 8.935820 7.822525 6.540407 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645110 5.637788 6.466806 7.232410 7.238885 33 H 3.156641 3.668886 4.082655 4.086057 3.621165 34 H 3.196446 3.611173 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302354 8.315330 9.603057 10.032401 9.217270 37 H 8.342475 9.148847 10.519218 11.167779 10.526095 38 H 10.060714 10.637997 12.023836 12.856384 12.392933 39 H 8.154355 8.188482 9.471596 10.606721 10.588461 40 H 5.900464 6.128599 7.467395 8.477621 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988569 4.928008 4.985131 4.051203 45 H 3.462575 4.491583 5.717453 6.140467 5.434909 46 H 3.324000 3.654298 4.734719 5.439764 5.222875 47 H 4.008389 4.727613 5.639645 5.960347 5.406274 48 H 2.666762 3.192210 3.928300 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495146 0.000000 33 H 3.120148 4.161997 0.000000 34 H 4.435995 5.005968 4.958754 0.000000 35 H 2.832799 7.123841 4.789510 3.483055 0.000000 36 H 7.857478 8.728021 8.554338 5.229407 5.206396 37 H 9.148615 8.359694 9.279004 5.640858 6.817413 38 H 11.046499 9.108850 10.906895 7.030399 8.943285 39 H 9.448896 7.389555 9.498265 5.025215 8.085039 40 H 7.131756 6.464406 7.579288 2.761434 5.629922 41 H 3.369445 5.293467 4.221912 3.170547 4.522595 42 H 3.390731 8.017029 4.853254 6.933335 6.064457 43 H 2.136241 8.028696 4.130996 6.557886 4.576314 44 H 2.806429 5.154480 2.687424 3.641696 2.564510 45 H 4.106441 4.594272 3.791854 2.555327 3.019872 46 H 4.248284 7.414978 6.252141 2.655725 3.062789 47 H 4.428779 8.594206 6.840483 3.887188 2.514403 48 H 3.065556 7.890612 5.742595 3.750286 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457659 0.000000 39 H 6.301534 4.959275 4.305050 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811203 10.096621 7.340877 5.439269 42 H 11.095209 12.250927 13.927995 11.582119 9.496001 43 H 9.728924 11.173583 13.144596 11.552262 9.241163 44 H 6.036944 7.111100 9.066885 8.311471 6.116849 45 H 4.829002 5.526246 7.346996 6.683713 4.608226 46 H 5.810313 6.879198 8.455297 6.376682 4.040574 47 H 5.373039 6.965501 8.863770 7.540664 5.153445 48 H 6.703480 8.112985 9.925173 8.087694 5.702451 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985231 4.530367 0.000000 45 H 4.567430 7.199676 6.085400 1.772527 0.000000 46 H 3.495122 6.394539 6.057685 4.767556 4.406539 47 H 4.897051 6.874107 5.985675 4.912787 4.822191 48 H 3.556634 5.132397 4.544120 4.416970 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586426960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000030 -0.000011 0.000010 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2273 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000061 0.000000020 -0.000000405 2 9 0.000000352 0.000000463 0.000000396 3 9 0.000000314 0.000000859 0.000000152 4 8 0.000000200 0.000000014 0.000000065 5 7 0.000000303 0.000000226 0.000000212 6 7 0.000000068 0.000000058 0.000000618 7 7 0.000000163 -0.000000007 0.000000888 8 7 -0.000000208 0.000000002 -0.000000154 9 7 -0.000000447 -0.000001290 -0.000000670 10 6 0.000000383 -0.000000268 0.000000787 11 6 -0.000000033 0.000000109 0.000000598 12 6 -0.000000165 -0.000000042 0.000000325 13 6 0.000000006 0.000000289 -0.000000011 14 6 0.000000014 0.000000297 -0.000000144 15 6 0.000000108 0.000000351 -0.000000333 16 6 0.000000094 0.000000031 -0.000000125 17 6 -0.000000124 -0.000000357 -0.000000156 18 6 -0.000000016 -0.000000444 -0.000000478 19 6 -0.000000170 -0.000001256 -0.000000367 20 6 -0.000000118 -0.000000651 -0.000000296 21 6 -0.000000267 -0.000000762 -0.000000468 22 6 -0.000000503 -0.000000875 -0.000000432 23 6 -0.000000347 -0.000000916 -0.000000604 24 6 -0.000000254 -0.000000671 -0.000000698 25 6 -0.000000299 -0.000000473 -0.000000390 26 6 -0.000000079 0.000000583 0.000000174 27 6 0.000000130 0.000000639 0.000000182 28 6 0.000000184 0.000000786 0.000000392 29 6 0.000000215 0.000001001 0.000000306 30 6 0.000000323 0.000000850 0.000000333 31 6 0.000000206 0.000000584 0.000000511 32 1 0.000000111 -0.000000243 0.000000735 33 1 0.000000280 0.000000283 0.000000750 34 1 -0.000000056 0.000000033 0.000000016 35 1 -0.000000018 0.000000361 -0.000000051 36 1 -0.000000195 -0.000000519 -0.000000361 37 1 -0.000000243 -0.000000853 -0.000000351 38 1 -0.000000341 -0.000001185 -0.000000434 39 1 -0.000000229 -0.000000705 -0.000000536 40 1 -0.000000173 -0.000000361 -0.000000377 41 1 0.000000134 0.000000477 0.000000034 42 1 0.000000318 0.000001129 0.000000405 43 1 0.000000306 0.000000971 0.000000461 44 1 0.000000122 0.000000206 0.000000329 45 1 0.000000046 -0.000000204 0.000000238 46 1 -0.000000078 0.000000365 -0.000000409 47 1 -0.000000029 0.000000468 -0.000000424 48 1 0.000000072 0.000000629 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000085 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= -5.14D-11 DEPred=-2.59D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-9.20289387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 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0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.129771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.977260 6.694375 2 9 0 -2.005379 10.811601 2.790462 3 9 0 2.380427 9.362864 -0.051223 4 8 0 1.084756 8.431541 4.468652 5 7 0 1.112904 11.207005 5.095355 6 7 0 2.111506 10.935118 5.962671 7 7 0 2.702801 12.624621 4.577922 8 7 0 -0.487053 7.380683 6.491408 9 7 0 3.763371 4.203104 11.978389 10 6 0 3.037970 11.809912 5.611627 11 6 0 1.483571 12.211747 4.279356 12 6 0 -0.111183 10.438721 5.109418 13 6 0 -0.054419 9.196626 4.176823 14 6 0 -1.350907 8.340590 4.375886 15 6 0 -1.363102 7.114365 3.453565 16 6 0 -1.472196 7.893360 5.806946 17 6 0 -2.182720 7.278575 8.051760 18 6 0 -0.862542 7.032631 7.771374 19 6 0 2.980397 4.686024 11.266884 20 6 0 0.125106 6.437947 8.682745 21 6 0 -0.109182 6.369119 10.064294 22 6 0 0.820814 5.793647 10.914435 23 6 0 2.016786 5.278587 10.393125 24 6 0 2.266419 5.349680 9.015730 25 6 0 1.326843 5.924527 8.174055 26 6 0 0.065209 9.648515 2.725255 27 6 0 1.182087 9.293447 1.967004 28 6 0 1.293241 9.720934 0.652483 29 6 0 0.324964 10.502232 0.040645 30 6 0 -0.793891 10.863889 0.784485 31 6 0 -0.902682 10.436139 2.097899 32 1 0 3.987952 11.865148 6.126184 33 1 0 0.841906 12.607208 3.504359 34 1 0 0.914044 7.995915 5.326343 35 1 0 -2.211645 8.972413 4.139675 36 1 0 -2.732895 7.070643 8.958195 37 1 0 -1.018902 6.784561 10.485370 38 1 0 0.632232 5.747674 11.981604 39 1 0 3.191809 4.952187 8.612743 40 1 0 1.515707 5.973323 7.107555 41 1 0 1.958476 8.684683 2.413068 42 1 0 0.446196 10.817703 -0.989493 43 1 0 -1.583716 11.472960 0.358727 44 1 0 -0.939518 11.090533 4.826703 45 1 0 -0.259685 10.114545 6.140906 46 1 0 -0.479544 6.497710 3.633363 47 1 0 -2.255030 6.509366 3.635963 48 1 0 -1.366240 7.421428 2.404888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918718 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793266 0.000000 5 N 5.441757 3.897764 5.612016 2.845479 0.000000 6 N 5.920252 5.198741 6.221834 3.090988 1.350321 7 N 7.628550 5.352478 5.672033 4.495768 2.192064 8 N 2.556261 5.270058 7.413333 2.768831 4.376022 9 N 9.350309 12.703098 13.162340 9.025010 10.171321 10 C 7.203492 5.864381 6.203891 4.066304 2.082285 11 C 6.599080 4.043512 5.260646 3.805896 1.346386 12 C 4.088015 3.017379 5.830763 2.422731 1.445284 13 C 4.036465 2.887280 4.881853 1.402940 2.499593 14 C 2.847954 3.007955 5.879386 2.439125 3.847640 15 C 3.716406 3.810745 5.599401 2.959284 5.057251 16 C 1.738193 4.230791 7.163818 2.935758 4.262552 17 C 1.715143 6.339950 9.530210 4.984415 5.918955 18 C 2.543650 6.355798 8.782930 4.081285 5.337496 19 C 8.190297 11.585783 12.261008 7.989887 9.170523 20 C 3.983503 7.641127 9.482816 4.759614 6.048887 21 C 4.700519 8.731543 10.839019 6.081964 7.041946 22 C 6.074957 9.958221 11.636896 6.969667 7.953079 23 C 6.765799 10.227049 11.220425 6.775631 8.001844 24 C 6.297189 9.318519 9.916061 5.618729 7.142002 25 C 4.981781 7.998141 8.977048 4.480372 6.117903 26 C 5.265519 2.375785 3.626384 2.357952 3.023893 27 C 6.424480 3.625302 2.348207 2.647754 3.667842 28 C 7.594246 4.079387 1.343649 4.033503 4.688287 29 C 7.840133 3.617693 2.351920 4.946948 5.164072 30 C 6.926084 2.344010 3.609401 4.797783 4.726224 31 C 5.605752 1.355195 4.068102 3.686298 3.693449 32 H 7.985865 6.939526 6.856086 4.792245 3.124366 33 H 6.789754 3.441059 5.053215 4.292439 2.136650 34 H 4.112709 4.783494 5.739080 0.977009 3.225524 35 H 2.843149 2.290313 6.229222 3.356640 4.118173 36 H 2.449580 7.250171 10.609898 6.048346 6.842601 37 H 4.424842 8.740812 11.367624 6.583222 7.290739 38 H 6.772132 10.820233 12.685216 7.990767 8.800896 39 H 7.122528 9.759223 9.755855 5.806811 7.471051 40 H 4.925247 7.378636 7.967736 3.632129 5.621621 41 H 6.562392 4.514239 2.590502 2.247864 3.777799 42 H 8.873685 4.505366 2.595797 5.991067 6.133631 43 H 7.366594 2.555099 4.509434 5.767361 5.456934 44 H 4.157031 2.315198 6.148254 3.360971 2.073204 45 H 3.491408 3.841720 6.773305 2.726986 2.042216 46 H 4.211115 4.652773 5.474003 2.623822 5.181773 47 H 3.465810 4.391630 6.574591 3.942372 5.961595 48 H 4.611165 3.471374 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434646 6.429268 0.000000 9 N 9.178101 11.261158 7.633483 0.000000 10 C 1.321677 1.358174 5.728689 9.946124 0.000000 11 C 2.204004 1.321411 5.667073 11.340677 2.086282 12 C 2.432036 3.602659 3.376799 10.053748 3.471245 13 C 3.301945 4.417499 2.973571 10.018743 4.295439 14 C 4.608445 5.901380 2.478528 10.053491 5.729353 15 C 5.741661 6.939645 3.172834 10.364786 6.787844 16 C 4.703133 6.428525 1.304543 8.894709 5.976548 17 C 6.014563 8.032190 2.306601 7.760988 7.330952 18 C 5.229319 7.360718 1.378566 6.863255 6.534594 19 C 8.242622 10.384633 6.487647 1.162970 9.095879 20 C 5.618642 7.859327 2.462813 5.393771 6.839192 21 C 6.527106 8.782872 3.732501 4.832395 7.702794 22 C 7.254004 9.505550 4.877742 3.510052 8.320517 23 C 7.185697 9.394223 5.090325 2.592351 8.158661 24 C 6.367282 8.532839 4.251915 3.511816 7.342874 25 C 5.532805 7.727658 2.870872 4.834555 6.643173 26 C 4.040241 4.387080 4.430798 11.355589 4.673338 27 C 4.418626 4.497352 5.187960 11.523994 4.802100 28 C 5.508348 5.082059 6.537528 12.838385 5.656944 29 C 6.200767 5.544864 7.212197 13.928797 6.332950 30 C 5.938014 5.451348 6.692970 13.799934 6.235336 31 C 4.926538 4.892798 5.367633 12.579621 5.455481 32 H 2.100653 2.150704 6.345824 9.643944 1.081798 33 H 3.232811 2.148434 6.164832 12.287111 3.146260 34 H 3.236935 5.018437 1.923268 8.170299 4.374817 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882990 8.920777 3.350368 7.716594 8.183096 37 H 6.890674 9.102490 4.073077 5.635881 8.091090 38 H 8.082412 10.314755 5.836246 3.491381 9.116738 39 H 6.632148 8.682462 4.892001 3.495051 7.487239 40 H 5.126904 7.214430 2.524153 5.648955 6.214568 41 H 4.205658 4.556723 4.930911 10.716229 4.600341 42 H 7.149799 6.273223 8.285406 14.930591 7.160765 43 H 6.734102 6.123900 7.453803 14.712535 7.004746 44 H 3.259344 3.960026 4.091327 10.986376 4.117526 45 H 2.515483 4.185657 2.765601 9.230727 3.745522 46 H 5.641791 6.968396 2.991341 9.638828 6.671276 47 H 6.638335 7.928664 3.469654 10.542109 7.746927 48 H 6.090859 6.953589 4.180225 11.327950 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798899 2.545022 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969472 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672457 4.387710 4.272789 3.671321 4.347495 19 C 10.377983 8.975844 8.934461 8.921989 9.263411 20 C 7.387289 5.369422 5.286385 4.934339 5.478744 21 C 8.374884 6.411900 6.531471 6.147078 6.769745 22 C 9.255027 7.492900 7.598796 7.345469 7.885326 23 C 9.259114 7.685883 7.634352 7.544825 7.934180 24 C 8.374608 6.841827 6.603052 6.599905 6.872061 25 C 7.397458 5.642505 5.347184 5.237728 5.561883 26 C 3.316194 2.517891 1.524981 2.537840 2.998737 27 C 3.735550 3.585940 2.534092 3.623080 3.665549 28 C 4.403928 4.727779 3.809470 4.770806 4.657942 29 C 4.715027 5.087899 4.353907 5.125968 5.096590 30 C 4.383797 4.399080 3.851564 4.424416 4.637555 31 C 3.688596 3.113796 2.564736 3.127531 3.617181 32 H 3.130947 4.457736 5.221282 6.632455 7.638495 33 H 1.081084 2.861280 3.589941 4.875655 5.919118 34 H 4.381071 2.658091 1.923804 2.480357 3.077308 35 H 4.916037 2.739051 2.169165 1.093557 2.154789 36 H 8.130256 5.747208 5.878397 4.951789 5.672671 37 H 8.615761 6.563360 6.822466 6.313260 7.047945 38 H 10.091266 8.353773 8.560453 8.276654 8.864347 39 H 8.625400 7.299664 6.944828 7.075910 7.213830 40 H 6.849648 5.155492 4.630784 4.613398 4.789694 41 H 4.018551 3.824976 2.724824 3.863039 3.818562 42 H 5.547998 6.136043 5.437769 6.176808 6.060449 43 H 5.032434 5.080066 4.700883 5.099363 5.350144 44 H 2.725449 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177689 2.730013 4.176171 46 H 6.076294 4.224452 2.785718 2.169521 1.092366 47 H 6.848959 4.712428 3.515193 2.172166 1.093082 48 H 5.880665 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161024 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299712 6.767794 27 C 4.873461 7.239191 6.556105 10.533282 7.373755 28 C 6.128308 8.532099 7.909044 11.868543 8.753722 29 C 6.579227 8.992130 8.556428 12.919289 9.552185 30 C 5.874458 8.221715 7.968680 12.739385 9.100331 31 C 4.532891 6.859822 6.616177 11.498365 7.771878 32 H 6.759454 7.926013 7.041815 8.887169 7.135271 33 H 5.733876 7.630304 7.224158 11.294914 8.086363 34 H 2.436316 4.187173 3.172120 7.107405 3.783533 35 H 2.119183 4.263136 4.332675 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607431 2.940127 37 H 4.829344 2.742441 2.729792 4.583559 2.162950 38 H 6.867240 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782286 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768503 6.907816 42 H 7.643533 10.058871 9.632879 13.936945 10.622503 43 H 6.519898 8.782620 8.670867 13.633837 9.877282 44 H 3.386227 5.145635 5.014337 9.892391 6.135882 45 H 2.552523 3.923283 3.538369 8.138956 4.486244 46 H 2.767248 4.799249 4.189984 8.574616 5.085808 47 H 2.690992 4.482875 4.394821 9.432138 5.580337 48 H 3.436270 5.707382 5.404077 10.242591 6.527085 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082600 9.038870 7.930662 6.719318 27 C 8.705468 9.614345 9.370984 8.149455 7.063855 28 C 10.088788 10.997929 10.730241 9.486772 8.425430 29 C 10.851020 11.859846 11.718471 10.529491 9.386772 30 C 10.333762 11.442487 11.463920 10.369445 9.137863 31 C 8.979630 10.112096 10.194823 9.152686 7.889556 32 H 7.905792 8.355910 8.091666 7.332426 6.823947 33 H 9.102256 10.066493 10.126407 9.223674 8.166972 34 H 5.112889 6.007116 5.854245 4.737410 3.545492 35 H 6.804308 8.074512 8.404143 7.546732 6.171445 36 H 2.932484 4.252815 5.275410 5.287548 4.290679 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676762 7.403527 6.419220 42 H 11.928310 12.926136 12.755883 11.546298 10.425417 43 H 11.064424 12.225356 12.329761 11.281037 10.016776 44 H 7.100252 8.259313 8.573418 7.796369 6.559632 45 H 5.426218 6.528722 6.830093 6.111444 4.920062 46 H 6.442871 7.429714 7.308373 6.150461 4.920311 47 H 6.778479 7.934055 8.088416 7.122518 5.810863 48 H 7.832883 8.935618 8.935803 7.822505 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645148 5.637845 6.466879 7.232482 7.238943 33 H 3.156600 3.668813 4.082582 4.086009 3.621148 34 H 3.196447 3.611177 4.996444 5.879391 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104267 36 H 7.302353 8.315329 9.603055 10.032397 9.217266 37 H 8.342477 9.148848 10.519219 11.167781 10.526097 38 H 10.060720 10.638000 12.023839 12.856388 12.392939 39 H 8.154363 8.188489 9.471602 10.606726 10.588467 40 H 5.900470 6.128604 7.467398 8.477623 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988559 4.927993 4.985114 4.051185 45 H 3.462573 4.491588 5.717455 6.140463 5.434900 46 H 3.324002 3.654301 4.734721 5.439765 5.222876 47 H 4.008386 4.727611 5.639641 5.960340 5.406267 48 H 2.666759 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495187 0.000000 33 H 3.120137 4.161998 0.000000 34 H 4.435994 5.005959 4.958715 0.000000 35 H 2.832795 7.123843 4.789523 3.483054 0.000000 36 H 7.857474 8.727963 8.554360 5.229401 5.206397 37 H 9.148617 8.359632 9.279026 5.640852 6.817418 38 H 11.046506 9.108803 10.906917 7.030398 8.943290 39 H 9.448903 7.389576 9.498261 5.025227 8.085040 40 H 7.131759 6.464416 7.579278 2.761447 5.629921 41 H 3.369445 5.293521 4.221830 3.170554 4.522596 42 H 3.390731 8.017109 4.853208 6.933337 6.064452 43 H 2.136241 8.028752 4.131000 6.557885 4.576308 44 H 2.806414 5.154478 2.687446 3.641702 2.564517 45 H 4.106430 4.594262 3.791866 2.555336 3.019857 46 H 4.248284 7.414989 6.252106 2.655727 3.062789 47 H 4.428773 8.594209 6.840468 3.887189 2.514400 48 H 3.065553 7.890632 5.742566 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811203 10.096624 7.340885 5.439276 42 H 11.095205 12.250928 13.927999 11.582124 9.496003 43 H 9.728919 11.173585 13.144603 11.552268 9.241164 44 H 6.036965 7.111133 9.066926 8.311513 6.116883 45 H 4.828998 5.526262 7.347029 6.683765 4.608269 46 H 5.810308 6.879186 8.455278 6.376653 4.040547 47 H 5.373038 6.965495 8.863756 7.540636 5.153422 48 H 6.703479 8.112980 9.925162 8.087671 5.702430 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985213 4.530348 0.000000 45 H 4.567441 7.199673 6.085387 1.772528 0.000000 46 H 3.495127 6.394539 6.057684 4.767563 4.406540 47 H 4.897051 6.874099 5.985666 4.912791 4.822183 48 H 3.556631 5.132391 4.544115 4.416969 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585303194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000026 0.000009 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2818 2697. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000089 -0.000000175 -0.000000082 2 9 0.000000024 0.000000682 0.000000219 3 9 0.000000162 0.000000917 0.000000285 4 8 -0.000000141 0.000000264 -0.000000057 5 7 0.000000074 -0.000000029 0.000000719 6 7 0.000000057 -0.000000431 0.000000371 7 7 0.000000146 0.000000116 0.000000663 8 7 -0.000000015 -0.000000292 -0.000000295 9 7 -0.000000382 -0.000001294 -0.000000611 10 6 -0.000000096 -0.000000038 0.000000636 11 6 0.000000346 0.000000201 0.000000759 12 6 0.000000313 0.000000217 0.000000368 13 6 0.000000126 0.000000210 0.000000199 14 6 0.000000019 0.000000221 -0.000000034 15 6 -0.000000066 0.000000490 -0.000000283 16 6 -0.000000125 0.000000012 -0.000000227 17 6 -0.000000149 -0.000000350 -0.000000425 18 6 -0.000000217 -0.000000280 -0.000000159 19 6 -0.000000512 -0.000001055 -0.000000737 20 6 -0.000000280 -0.000000487 -0.000000437 21 6 -0.000000252 -0.000000809 -0.000000368 22 6 -0.000000179 -0.000001066 -0.000000483 23 6 -0.000000288 -0.000000957 -0.000000448 24 6 -0.000000263 -0.000000733 -0.000000347 25 6 -0.000000157 -0.000000552 -0.000000451 26 6 0.000000382 0.000000404 0.000000223 27 6 0.000000162 0.000000530 0.000000179 28 6 0.000000272 0.000000816 0.000000114 29 6 0.000000318 0.000000927 0.000000390 30 6 0.000000201 0.000000896 0.000000417 31 6 0.000000224 0.000000696 0.000000076 32 1 0.000000143 -0.000000290 0.000000725 33 1 0.000000247 0.000000336 0.000000776 34 1 0.000000034 -0.000000030 -0.000000173 35 1 0.000000147 0.000000294 0.000000031 36 1 -0.000000182 -0.000000473 -0.000000366 37 1 -0.000000258 -0.000000816 -0.000000361 38 1 -0.000000359 -0.000001148 -0.000000506 39 1 -0.000000279 -0.000000653 -0.000000520 40 1 -0.000000158 -0.000000319 -0.000000430 41 1 0.000000112 0.000000461 0.000000137 42 1 0.000000337 0.000001138 0.000000414 43 1 0.000000311 0.000000988 0.000000442 44 1 0.000000168 0.000000114 0.000000490 45 1 0.000000036 0.000000010 0.000000282 46 1 0.000000032 0.000000347 -0.000000370 47 1 -0.000000006 0.000000396 -0.000000473 48 1 0.000000058 0.000000590 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000084 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= 4.37D-11 DEPred=-2.13D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-9.18615755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 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-0.00323 D11 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56876 0.00000 0.00000 0.00003 0.00003 -1.56873 D15 2.56796 0.00000 0.00000 0.00003 0.00003 2.56799 D16 0.52848 0.00000 0.00000 0.00004 0.00004 0.52851 D17 1.53700 0.00000 0.00000 0.00003 0.00003 1.53703 D18 -0.60947 0.00000 0.00000 0.00003 0.00003 -0.60944 D19 -2.64895 0.00000 0.00000 0.00004 0.00004 -2.64892 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14067 0.00000 0.00000 0.00001 0.00001 3.14068 D30 0.91559 -0.00000 0.00000 0.00002 0.00002 0.91561 D31 3.03149 -0.00000 0.00000 0.00002 0.00002 3.03151 D32 -1.13780 0.00000 0.00000 0.00002 0.00002 -1.13778 D33 3.04615 -0.00000 0.00000 0.00002 0.00002 3.04617 D34 -1.12113 -0.00000 0.00000 0.00002 0.00002 -1.12111 D35 0.99277 0.00000 0.00000 0.00002 0.00002 0.99279 D36 -1.14975 -0.00000 0.00000 0.00002 0.00002 -1.14973 D37 0.96616 -0.00000 0.00000 0.00002 0.00002 0.96617 D38 3.08005 0.00000 0.00000 0.00002 0.00002 3.08007 D39 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05278 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00000 0.00000 -1.03440 D44 1.02945 0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 -0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 0.00000 0.00000 -0.00000 -0.00000 -0.01374 D49 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D50 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 -0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 -0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96194 -0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 -0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 0.00000 0.00000 -0.00000 -0.00000 -1.10264 D62 0.98848 0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36088 0.00000 0.00000 0.00001 0.00001 2.36089 D64 -0.80862 0.00000 0.00000 0.00001 0.00001 -0.80860 D65 -1.77173 0.00000 0.00000 0.00001 0.00001 -1.77172 D66 1.34196 0.00000 0.00000 0.00001 0.00001 1.34197 D67 0.30059 0.00000 0.00000 0.00001 0.00001 0.30060 D68 -2.86891 0.00000 0.00000 0.00001 0.00001 -2.86890 D69 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01284 D70 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D71 3.10298 0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 -0.00000 0.00000 -0.00000 -0.00000 -0.02294 D73 2.86892 -0.00000 0.00000 0.00000 0.00000 2.86892 D74 -0.27440 0.00000 0.00000 0.00000 0.00000 -0.27440 D75 -0.28915 0.00000 0.00000 0.00000 0.00000 -0.28915 D76 2.85072 0.00000 0.00000 0.00001 0.00001 2.85072 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12914 D78 -0.03177 0.00000 0.00000 0.00000 0.00000 -0.03177 D79 -0.01076 0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11153 -0.00000 0.00000 -0.00000 -0.00000 3.11152 D81 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D82 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D83 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14048 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.048357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964434 7.977240 6.694369 2 9 0 -2.005370 10.811614 2.790469 3 9 0 2.380433 9.362865 -0.051216 4 8 0 1.084751 8.431519 4.468644 5 7 0 1.112912 11.206994 5.095351 6 7 0 2.111548 10.935083 5.962622 7 7 0 2.702780 12.624640 4.577909 8 7 0 -0.487060 7.380673 6.491406 9 7 0 3.763377 4.203140 11.978402 10 6 0 3.037992 11.809897 5.611574 11 6 0 1.483542 12.211767 4.279374 12 6 0 -0.111170 10.438703 5.109431 13 6 0 -0.054418 9.196615 4.176826 14 6 0 -1.350911 8.340586 4.375885 15 6 0 -1.363115 7.114367 3.453557 16 6 0 -1.472203 7.893349 5.806943 17 6 0 -2.182730 7.278558 8.051754 18 6 0 -0.862550 7.032620 7.771371 19 6 0 2.980399 4.686051 11.266894 20 6 0 0.125100 6.437944 8.682745 21 6 0 -0.109191 6.369113 10.064294 22 6 0 0.820807 5.793651 10.914438 23 6 0 2.016785 5.278603 10.393133 24 6 0 2.266422 5.349697 9.015739 25 6 0 1.326844 5.924535 8.174059 26 6 0 0.065212 9.648514 2.725259 27 6 0 1.182089 9.293444 1.967008 28 6 0 1.293247 9.720938 0.652490 29 6 0 0.324977 10.502246 0.040655 30 6 0 -0.793877 10.863904 0.784495 31 6 0 -0.902674 10.436148 2.097907 32 1 0 3.987992 11.865121 6.126099 33 1 0 0.841845 12.607251 3.504415 34 1 0 0.914041 7.995891 5.326335 35 1 0 -2.211646 8.972416 4.139679 36 1 0 -2.732905 7.070623 8.958188 37 1 0 -1.018917 6.784548 10.485367 38 1 0 0.632221 5.747677 11.981606 39 1 0 3.191818 4.952214 8.612754 40 1 0 1.515712 5.973332 7.107560 41 1 0 1.958473 8.684671 2.413070 42 1 0 0.446213 10.817723 -0.989481 43 1 0 -1.583697 11.472983 0.358739 44 1 0 -0.939512 11.090514 4.826734 45 1 0 -0.259655 10.114519 6.140919 46 1 0 -0.479558 6.497708 3.633348 47 1 0 -2.255043 6.509369 3.635954 48 1 0 -1.366255 7.421435 2.404881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918731 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246171 4.793259 0.000000 5 N 5.441775 3.897754 5.612003 2.845491 0.000000 6 N 5.920294 5.198731 6.221769 3.090973 1.350321 7 N 7.628567 5.352446 5.672026 4.495800 2.192064 8 N 2.556261 5.270062 7.413332 2.768832 4.376027 9 N 9.350309 12.703090 13.162333 9.025004 10.171299 10 C 7.203528 5.864358 6.203832 4.066310 2.082285 11 C 6.599084 4.043485 5.260671 3.805934 1.346386 12 C 4.088024 3.017390 5.830762 2.422731 1.445284 13 C 4.036470 2.887285 4.881852 1.402939 2.499594 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230798 7.163819 2.935760 4.262561 17 C 1.715142 6.339958 9.530210 4.984418 5.918968 18 C 2.543650 6.355802 8.782929 4.081287 5.337502 19 C 8.190297 11.585776 12.261002 7.989882 9.170504 20 C 3.983503 7.641127 9.482814 4.759614 6.048885 21 C 4.700519 8.731542 10.839018 6.081966 7.041947 22 C 6.074956 9.958218 11.636893 6.969668 7.953073 23 C 6.765799 10.227044 11.220421 6.775628 8.001831 24 C 6.297189 9.318515 9.916056 5.618722 7.141985 25 C 4.981781 7.998140 8.977044 4.480366 6.117891 26 C 5.265524 2.375786 3.626384 2.357950 3.023883 27 C 6.424483 3.625303 2.348207 2.647748 3.667832 28 C 7.594250 4.079387 1.343648 4.033498 4.688273 29 C 7.840139 3.617692 2.351920 4.946944 5.164055 30 C 6.926092 2.344009 3.609401 4.797781 4.726207 31 C 5.605760 1.355196 4.068102 3.686298 3.693435 32 H 7.985911 6.939502 6.856001 4.792243 3.124365 33 H 6.789739 3.441027 5.053296 4.292491 2.136650 34 H 4.112716 4.783499 5.739074 0.977009 3.225536 35 H 2.843151 2.290320 6.229224 3.356639 4.118172 36 H 2.449579 7.250178 10.609899 6.048350 6.842615 37 H 4.424841 8.740812 11.367623 6.583227 7.290746 38 H 6.772131 10.820228 12.685213 7.990769 8.800892 39 H 7.122529 9.759218 9.755848 5.806801 7.471027 40 H 4.925249 7.378635 7.967732 3.632119 5.621605 41 H 6.562392 4.514240 2.590502 2.247857 3.777792 42 H 8.873691 4.505365 2.595797 5.991063 6.133613 43 H 7.366604 2.555098 4.509434 5.767360 5.456917 44 H 4.157023 2.315214 6.148268 3.360971 2.073202 45 H 3.491432 3.841741 6.773299 2.726980 2.042217 46 H 4.211113 4.652776 5.474001 2.623815 5.181774 47 H 3.465802 4.391639 6.574595 3.942367 5.961598 48 H 4.611161 3.471377 4.882543 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434660 6.429287 0.000000 9 N 9.178084 11.261164 7.633483 0.000000 10 C 1.321678 1.358174 5.728710 9.946127 0.000000 11 C 2.204004 1.321411 5.667083 11.340670 2.086281 12 C 2.432036 3.602658 3.376788 10.053712 3.471244 13 C 3.301931 4.417506 2.973568 10.018730 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741651 6.939652 3.172841 10.364803 6.787841 16 C 4.703153 6.428539 1.304543 8.894709 5.976568 17 C 6.014605 8.032210 2.306601 7.760989 7.330992 18 C 5.229345 7.360738 1.378566 6.863255 6.534625 19 C 8.242610 10.384642 6.487646 1.162970 9.095886 20 C 5.618658 7.859346 2.462813 5.393771 6.839219 21 C 6.527134 8.782893 3.732501 4.832395 7.702831 22 C 7.254021 9.505568 4.877742 3.510052 8.320546 23 C 7.185693 9.394236 5.090325 2.592351 8.158674 24 C 6.367264 8.532850 4.251915 3.511815 7.342877 25 C 5.532795 7.727671 2.870872 4.834555 6.643180 26 C 4.040206 4.387072 4.430798 11.355579 4.673308 27 C 4.418574 4.497352 5.187959 11.523986 4.802059 28 C 5.508290 5.082045 6.537528 12.838377 5.656889 29 C 6.200715 5.544833 7.212198 13.928788 6.332893 30 C 5.937975 5.451311 6.692972 13.799924 6.235287 31 C 4.926509 4.892771 5.367634 12.579611 5.455446 32 H 2.100652 2.150704 6.345850 9.643955 1.081798 33 H 3.232811 2.148434 6.164837 12.287102 3.146260 34 H 3.236933 5.018470 1.923270 8.170293 4.374833 35 H 5.085783 6.138597 3.322419 10.949543 6.146257 36 H 6.883037 8.920797 3.350368 7.716595 8.183141 37 H 6.890716 9.102513 4.073077 5.635881 8.091136 38 H 8.082435 10.314773 5.836246 3.491381 9.116773 39 H 6.632113 8.682468 4.892001 3.495050 7.487227 40 H 5.126878 7.214441 2.524153 5.648954 6.214563 41 H 4.205603 4.556739 4.930909 10.716220 4.600306 42 H 7.149744 6.273187 8.285407 14.930582 7.160702 43 H 6.734068 6.123854 7.453806 14.712525 7.004698 44 H 3.259350 3.960018 4.091304 10.986330 4.117526 45 H 2.515495 4.185657 2.765587 9.230677 3.745528 46 H 5.641776 6.968411 2.991350 9.638852 6.671273 47 H 6.638332 7.928671 3.469661 10.542131 7.746928 48 H 6.090841 6.953591 4.180231 11.327968 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566303 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969472 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673558 18 C 6.672463 4.387699 4.272787 3.671321 4.347501 19 C 10.377978 8.975810 8.934449 8.921989 9.263427 20 C 7.387292 5.369402 5.286379 4.934339 5.478754 21 C 8.374885 6.411882 6.531466 6.147078 6.769754 22 C 9.255026 7.492876 7.598790 7.345469 7.885338 23 C 9.259112 7.685853 7.634342 7.544825 7.934196 24 C 8.374608 6.841796 6.603041 6.599906 6.872078 25 C 7.397460 5.642477 5.347174 5.237729 5.561899 26 C 3.316202 2.517893 1.524982 2.537843 2.998739 27 C 3.735575 3.585939 2.534091 3.623081 3.665551 28 C 4.403945 4.727780 3.809470 4.770809 4.657945 29 C 4.715026 5.087902 4.353908 5.125972 5.096594 30 C 4.383783 4.399086 3.851566 4.424421 4.637559 31 C 3.688584 3.113802 2.564739 3.127536 3.617185 32 H 3.130946 4.457736 5.221271 6.632457 7.638488 33 H 1.081084 2.861278 3.589966 4.875661 5.919139 34 H 4.381104 2.658089 1.923804 2.480358 3.077307 35 H 4.916028 2.739055 2.169165 1.093557 2.154789 36 H 8.130258 5.747207 5.878398 4.951789 5.672672 37 H 8.615762 6.563348 6.822464 6.313259 7.047950 38 H 10.091263 8.353750 8.560446 8.276653 8.864357 39 H 8.625399 7.299628 6.944815 7.075911 7.213850 40 H 6.849653 5.155463 4.630774 4.613401 4.789712 41 H 4.018588 3.824972 2.724822 3.863038 3.818562 42 H 5.547995 6.136046 5.437770 6.176812 6.060453 43 H 5.032409 5.080073 4.700886 5.099369 5.350149 44 H 2.725436 1.091295 2.189206 2.816845 4.227861 45 H 3.301898 1.091380 2.177689 2.730023 4.176177 46 H 6.076313 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759070 10.299704 6.767791 27 C 4.873462 7.239192 6.556104 10.533274 7.373753 28 C 6.128310 8.532101 7.909045 11.868536 8.753721 29 C 6.579230 8.992133 8.556430 12.919281 9.552184 30 C 5.874463 8.221720 7.968682 12.739377 9.100330 31 C 4.532896 6.859826 6.616178 11.498357 7.771876 32 H 6.759480 7.926066 7.041857 8.887186 7.135309 33 H 5.733875 7.630289 7.224153 11.294906 8.086357 34 H 2.436321 4.187179 3.172124 7.107400 3.783533 35 H 2.119182 4.263136 4.332673 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135928 6.276849 9.768495 6.907812 42 H 7.643537 10.058875 9.632881 13.936938 10.622502 43 H 6.519903 8.782626 8.670870 13.633829 9.877282 44 H 3.386212 5.145615 5.014311 9.892346 6.135848 45 H 2.552530 3.923288 3.538356 8.138910 4.486215 46 H 2.767250 4.799253 4.189994 8.574639 5.085823 47 H 2.690991 4.482876 4.394827 9.432158 5.580349 48 H 3.436270 5.707383 5.404083 10.242607 6.527095 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082596 9.038863 7.930655 6.719313 27 C 8.705466 9.614342 9.370978 8.149449 7.063851 28 C 10.088787 10.997925 10.730236 9.486767 8.425427 29 C 10.851019 11.859842 11.718466 10.529486 9.386769 30 C 10.333760 11.442483 11.463914 10.369440 9.137860 31 C 8.979627 10.112091 10.194817 9.152680 7.889552 32 H 7.905846 8.355957 8.091691 7.332433 6.823960 33 H 9.102243 10.066480 10.126401 9.223675 8.166976 34 H 5.112892 6.007117 5.854242 4.737402 3.545485 35 H 6.804305 8.074508 8.404140 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676756 7.403520 6.419214 42 H 11.928308 12.926133 12.755879 11.546293 10.425415 43 H 11.064422 12.225352 12.329756 11.281032 10.016774 44 H 7.100217 8.259275 8.573377 7.796329 6.559596 45 H 5.426194 6.528690 6.830051 6.111398 4.920021 46 H 6.442885 7.429732 7.308395 6.150485 4.920332 47 H 6.778489 7.934068 8.088435 7.122540 5.810882 48 H 7.832892 8.935630 8.935818 7.822523 6.540406 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645109 5.637788 6.466805 7.232408 7.238884 33 H 3.156638 3.668883 4.082652 4.086054 3.621161 34 H 3.196446 3.611172 4.996440 5.879389 5.636558 35 H 2.764376 4.042399 5.000505 5.057354 4.104273 36 H 7.302355 8.315329 9.603057 10.032401 9.217270 37 H 8.342476 9.148847 10.519218 11.167780 10.526096 38 H 10.060715 10.637997 12.023836 12.856384 12.392935 39 H 8.154355 8.188481 9.471595 10.606720 10.588460 40 H 5.900464 6.128598 7.467394 8.477620 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739531 3.988569 4.928009 4.985132 4.051205 45 H 3.462575 4.491583 5.717452 6.140467 5.434910 46 H 3.324000 3.654298 4.734719 5.439764 5.222876 47 H 4.008389 4.727613 5.639645 5.960347 5.406274 48 H 2.666762 3.192210 3.928300 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495145 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005971 4.958754 0.000000 35 H 2.832800 7.123842 4.789509 3.483055 0.000000 36 H 7.857479 8.728024 8.554339 5.229407 5.206396 37 H 9.148616 8.359700 9.279007 5.640859 6.817413 38 H 11.046501 9.108858 10.906899 7.030400 8.943285 39 H 9.448896 7.389563 9.498268 5.025216 8.085039 40 H 7.131756 6.464411 7.579289 2.761434 5.629922 41 H 3.369445 5.293466 4.221910 3.170547 4.522595 42 H 3.390731 8.017027 4.853251 6.933334 6.064458 43 H 2.136241 8.028694 4.130992 6.557886 4.576315 44 H 2.806431 5.154480 2.687425 3.641696 2.564510 45 H 4.106442 4.594272 3.791855 2.555327 3.019873 46 H 4.248284 7.414980 6.252139 2.655724 3.062789 47 H 4.428779 8.594207 6.840481 3.887188 2.514403 48 H 3.065556 7.890613 5.742592 3.750285 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457659 0.000000 39 H 6.301534 4.959275 4.305050 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811202 10.096621 7.340876 5.439268 42 H 11.095209 12.250928 13.927996 11.582118 9.496000 43 H 9.728925 11.173584 13.144598 11.552262 9.241162 44 H 6.036944 7.111102 9.066887 8.311472 6.116849 45 H 4.829004 5.526248 7.346998 6.683714 4.608227 46 H 5.810312 6.879196 8.455295 6.376679 4.040572 47 H 5.373038 6.965500 8.863768 7.540661 5.153444 48 H 6.703480 8.112984 9.925172 8.087692 5.702449 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985233 4.530368 0.000000 45 H 4.567429 7.199677 6.085402 1.772527 0.000000 46 H 3.495123 6.394539 6.057685 4.767556 4.406539 47 H 4.897051 6.874107 5.985675 4.912787 4.822192 48 H 3.556634 5.132397 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585686887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000024 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2038 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000013 -0.000000326 2 9 0.000000358 0.000000451 0.000000442 3 9 0.000000293 0.000000862 0.000000166 4 8 0.000000221 0.000000020 0.000000087 5 7 0.000000147 -0.000000039 0.000000381 6 7 0.000000091 0.000000156 0.000000549 7 7 0.000000357 0.000000006 0.000001018 8 7 -0.000000142 -0.000000012 -0.000000167 9 7 -0.000000470 -0.000001278 -0.000000687 10 6 0.000000336 -0.000000214 0.000000675 11 6 0.000000075 0.000000134 0.000000646 12 6 -0.000000124 -0.000000067 0.000000257 13 6 0.000000017 0.000000281 0.000000017 14 6 0.000000066 0.000000328 -0.000000165 15 6 0.000000096 0.000000356 -0.000000336 16 6 0.000000063 -0.000000020 -0.000000106 17 6 -0.000000153 -0.000000366 -0.000000192 18 6 -0.000000115 -0.000000405 -0.000000499 19 6 -0.000000227 -0.000001212 -0.000000428 20 6 -0.000000139 -0.000000626 -0.000000312 21 6 -0.000000256 -0.000000788 -0.000000381 22 6 -0.000000390 -0.000000927 -0.000000463 23 6 -0.000000355 -0.000000915 -0.000000593 24 6 -0.000000256 -0.000000693 -0.000000572 25 6 -0.000000215 -0.000000508 -0.000000402 26 6 -0.000000104 0.000000581 0.000000170 27 6 0.000000183 0.000000629 0.000000123 28 6 0.000000184 0.000000800 0.000000382 29 6 0.000000249 0.000000984 0.000000303 30 6 0.000000337 0.000000852 0.000000308 31 6 0.000000153 0.000000605 0.000000516 32 1 0.000000072 -0.000000249 0.000000706 33 1 0.000000198 0.000000333 0.000000659 34 1 -0.000000073 0.000000026 0.000000043 35 1 -0.000000025 0.000000395 -0.000000066 36 1 -0.000000183 -0.000000504 -0.000000378 37 1 -0.000000256 -0.000000841 -0.000000354 38 1 -0.000000343 -0.000001178 -0.000000464 39 1 -0.000000255 -0.000000690 -0.000000534 40 1 -0.000000176 -0.000000356 -0.000000399 41 1 0.000000118 0.000000484 0.000000034 42 1 0.000000319 0.000001130 0.000000404 43 1 0.000000300 0.000000973 0.000000464 44 1 0.000000062 0.000000228 0.000000306 45 1 0.000000047 -0.000000205 0.000000230 46 1 -0.000000065 0.000000365 -0.000000403 47 1 -0.000000036 0.000000463 -0.000000421 48 1 0.000000072 0.000000636 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000605 RMS 0.000000088 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= -1.82D-12 DEPred=-2.05D-11 R= 8.88D-02 Trust test= 8.88D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-9.61333638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00001 0.00001 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 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0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.004432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.977259 6.694374 2 9 0 -2.005379 10.811601 2.790463 3 9 0 2.380426 9.362864 -0.051224 4 8 0 1.084756 8.431539 4.468651 5 7 0 1.112905 11.207003 5.095356 6 7 0 2.111507 10.935114 5.962672 7 7 0 2.702803 12.624619 4.577925 8 7 0 -0.487053 7.380682 6.491407 9 7 0 3.763373 4.203110 11.978390 10 6 0 3.037971 11.809907 5.611629 11 6 0 1.483573 12.211746 4.279359 12 6 0 -0.111183 10.438720 5.109418 13 6 0 -0.054419 9.196625 4.176823 14 6 0 -1.350907 8.340590 4.375885 15 6 0 -1.363103 7.114365 3.453563 16 6 0 -1.472196 7.893359 5.806945 17 6 0 -2.182721 7.278574 8.051759 18 6 0 -0.862543 7.032630 7.771373 19 6 0 2.980398 4.686029 11.266885 20 6 0 0.125106 6.437947 8.682745 21 6 0 -0.109182 6.369119 10.064294 22 6 0 0.820814 5.793649 10.914435 23 6 0 2.016787 5.278590 10.393125 24 6 0 2.266420 5.349683 9.015731 25 6 0 1.326844 5.924528 8.174055 26 6 0 0.065209 9.648515 2.725254 27 6 0 1.182087 9.293447 1.967003 28 6 0 1.293240 9.720935 0.652482 29 6 0 0.324963 10.502233 0.040645 30 6 0 -0.793891 10.863890 0.784486 31 6 0 -0.902682 10.436140 2.097900 32 1 0 3.987953 11.865142 6.126186 33 1 0 0.841908 12.607209 3.504363 34 1 0 0.914043 7.995913 5.326343 35 1 0 -2.211645 8.972413 4.139675 36 1 0 -2.732895 7.070642 8.958194 37 1 0 -1.018902 6.784561 10.485369 38 1 0 0.632232 5.747676 11.981604 39 1 0 3.191811 4.952191 8.612743 40 1 0 1.515708 5.973324 7.107555 41 1 0 1.958476 8.684682 2.413067 42 1 0 0.446195 10.817705 -0.989493 43 1 0 -1.583716 11.472962 0.358728 44 1 0 -0.939517 11.090532 4.826702 45 1 0 -0.259686 10.114543 6.140905 46 1 0 -0.479546 6.497710 3.633361 47 1 0 -2.255031 6.509367 3.635961 48 1 0 -1.366241 7.421428 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918718 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793266 0.000000 5 N 5.441758 3.897764 5.612017 2.845479 0.000000 6 N 5.920251 5.198741 6.221834 3.090987 1.350321 7 N 7.628551 5.352479 5.672036 4.495768 2.192064 8 N 2.556261 5.270058 7.413333 2.768831 4.376021 9 N 9.350309 12.703096 13.162341 9.025009 10.171315 10 C 7.203492 5.864382 6.203893 4.066303 2.082285 11 C 6.599081 4.043513 5.260648 3.805897 1.346386 12 C 4.088015 3.017378 5.830764 2.422731 1.445284 13 C 4.036465 2.887280 4.881853 1.402940 2.499593 14 C 2.847954 3.007955 5.879386 2.439125 3.847639 15 C 3.716405 3.810745 5.599401 2.959285 5.057250 16 C 1.738193 4.230790 7.163818 2.935758 4.262551 17 C 1.715143 6.339950 9.530210 4.984415 5.918954 18 C 2.543650 6.355797 8.782930 4.081285 5.337494 19 C 8.190297 11.585781 12.261009 7.989886 9.170518 20 C 3.983503 7.641125 9.482817 4.759613 6.048884 21 C 4.700519 8.731542 10.839020 6.081963 7.041943 22 C 6.074957 9.958219 11.636896 6.969667 7.953075 23 C 6.765799 10.227047 11.220426 6.775630 8.001840 24 C 6.297189 9.318518 9.916062 5.618728 7.141998 25 C 4.981781 7.998140 8.977048 4.480371 6.117899 26 C 5.265519 2.375785 3.626384 2.357953 3.023894 27 C 6.424480 3.625302 2.348207 2.647754 3.667843 28 C 7.594246 4.079387 1.343649 4.033504 4.688288 29 C 7.840132 3.617693 2.351920 4.946948 5.164073 30 C 6.926084 2.344010 3.609401 4.797783 4.726225 31 C 5.605752 1.355195 4.068102 3.686299 3.693449 32 H 7.985865 6.939527 6.856087 4.792244 3.124366 33 H 6.789755 3.441061 5.053217 4.292440 2.136650 34 H 4.112709 4.783493 5.739081 0.977009 3.225522 35 H 2.843150 2.290312 6.229222 3.356640 4.118173 36 H 2.449580 7.250170 10.609899 6.048346 6.842601 37 H 4.424842 8.740811 11.367624 6.583222 7.290736 38 H 6.772132 10.820231 12.685216 7.990767 8.800892 39 H 7.122528 9.759222 9.755855 5.806810 7.471046 40 H 4.925247 7.378635 7.967737 3.632128 5.621618 41 H 6.562392 4.514239 2.590502 2.247865 3.777799 42 H 8.873685 4.505366 2.595797 5.991067 6.133632 43 H 7.366594 2.555099 4.509434 5.767362 5.456935 44 H 4.157033 2.315196 6.148254 3.360971 2.073204 45 H 3.491408 3.841718 6.773306 2.726987 2.042216 46 H 4.211115 4.652773 5.474003 2.623823 5.181773 47 H 3.465809 4.391630 6.574591 3.942372 5.961595 48 H 4.611165 3.471374 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434643 6.429267 0.000000 9 N 9.178094 11.261150 7.633483 0.000000 10 C 1.321677 1.358174 5.728686 9.946116 0.000000 11 C 2.204004 1.321411 5.667072 11.340671 2.086282 12 C 2.432036 3.602659 3.376799 10.053745 3.471245 13 C 3.301944 4.417499 2.973571 10.018741 4.295438 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939645 3.172835 10.364788 6.787844 16 C 4.703132 6.428525 1.304543 8.894709 5.976547 17 C 6.014562 8.032189 2.306601 7.760988 7.330951 18 C 5.229316 7.360716 1.378566 6.863255 6.534591 19 C 8.242615 10.384625 6.487647 1.162970 9.095871 20 C 5.618638 7.859324 2.462813 5.393771 6.839188 21 C 6.527102 8.782868 3.732501 4.832395 7.702790 22 C 7.253999 9.505545 4.877742 3.510052 8.320511 23 C 7.185691 9.394217 5.090325 2.592351 8.158654 24 C 6.367276 8.532833 4.251915 3.511815 7.342868 25 C 5.532800 7.727653 2.870872 4.834555 6.643167 26 C 4.040241 4.387082 4.430798 11.355588 4.673338 27 C 4.418626 4.497354 5.187960 11.523994 4.802101 28 C 5.508348 5.082062 6.537528 12.838385 5.656945 29 C 6.200767 5.544867 7.212197 13.928796 6.332952 30 C 5.938015 5.451350 6.692970 13.799933 6.235337 31 C 4.926538 4.892800 5.367633 12.579619 5.455482 32 H 2.100653 2.150704 6.345822 9.643934 1.081798 33 H 3.232811 2.148435 6.164832 12.287106 3.146260 34 H 3.236932 5.018436 1.923268 8.170298 4.374815 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882988 8.920775 3.350368 7.716594 8.183095 37 H 6.890671 9.102486 4.073077 5.635881 8.091086 38 H 8.082407 10.314749 5.836246 3.491381 9.116732 39 H 6.632142 8.682456 4.892001 3.495051 7.487231 40 H 5.126899 7.214426 2.524153 5.648955 6.214562 41 H 4.205658 4.556725 4.930912 10.716228 4.600342 42 H 7.149800 6.273226 8.285406 14.930590 7.160767 43 H 6.734102 6.123903 7.453803 14.712533 7.004748 44 H 3.259345 3.960026 4.091327 10.986373 4.117526 45 H 2.515483 4.185657 2.765600 9.230724 3.745522 46 H 5.641790 6.968397 2.991342 9.638831 6.671275 47 H 6.638334 7.928665 3.469655 10.542112 7.746926 48 H 6.090858 6.953590 4.180225 11.327952 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919246 2.563506 1.534423 0.000000 16 C 5.451473 2.969472 2.523072 1.504214 2.481358 17 C 7.211719 4.789067 4.819099 3.915589 4.673557 18 C 6.672455 4.387709 4.272789 3.671321 4.347496 19 C 10.377978 8.975841 8.934460 8.921989 9.263412 20 C 7.387286 5.369420 5.286385 4.934339 5.478745 21 C 8.374881 6.411899 6.531470 6.147078 6.769746 22 C 9.255023 7.492898 7.598796 7.345469 7.885328 23 C 9.259109 7.685880 7.634350 7.544825 7.934182 24 C 8.374603 6.841825 6.603051 6.599905 6.872063 25 C 7.397454 5.642503 5.347183 5.237728 5.561885 26 C 3.316195 2.517891 1.524981 2.537840 2.998737 27 C 3.735552 3.585940 2.534092 3.623080 3.665549 28 C 4.403930 4.727779 3.809470 4.770806 4.657942 29 C 4.715029 5.087899 4.353907 5.125968 5.096590 30 C 4.383799 4.399080 3.851564 4.424416 4.637555 31 C 3.688598 3.113795 2.564736 3.127531 3.617181 32 H 3.130947 4.457736 5.221281 6.632454 7.638495 33 H 1.081084 2.861281 3.589942 4.875656 5.919120 34 H 4.381071 2.658091 1.923804 2.480357 3.077308 35 H 4.916038 2.739051 2.169165 1.093557 2.154789 36 H 8.130256 5.747208 5.878397 4.951789 5.672671 37 H 8.615758 6.563359 6.822466 6.313260 7.047946 38 H 10.091261 8.353771 8.560452 8.276654 8.864348 39 H 8.625395 7.299661 6.944827 7.075910 7.213832 40 H 6.849645 5.155491 4.630784 4.613399 4.789695 41 H 4.018552 3.824977 2.724825 3.863039 3.818562 42 H 5.548000 6.136042 5.437769 6.176808 6.060449 43 H 5.032436 5.080065 4.700883 5.099363 5.350144 44 H 2.725449 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177688 2.730013 4.176171 46 H 6.076295 4.224452 2.785718 2.169521 1.092366 47 H 6.848960 4.712428 3.515193 2.172166 1.093082 48 H 5.880666 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299711 6.767793 27 C 4.873461 7.239191 6.556105 10.533281 7.373756 28 C 6.128308 8.532099 7.909044 11.868543 8.753723 29 C 6.579227 8.992130 8.556428 12.919288 9.552185 30 C 5.874458 8.221715 7.968680 12.739384 9.100331 31 C 4.532891 6.859822 6.616176 11.498364 7.771877 32 H 6.759453 7.926011 7.041812 8.887160 7.135266 33 H 5.733877 7.630303 7.224157 11.294909 8.086360 34 H 2.436316 4.187173 3.172120 7.107404 3.783532 35 H 2.119183 4.263136 4.332675 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607431 2.940127 37 H 4.829344 2.742441 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768503 6.907816 42 H 7.643533 10.058871 9.632879 13.936945 10.622503 43 H 6.519897 8.782620 8.670867 13.633835 9.877282 44 H 3.386228 5.145636 5.014337 9.892388 6.135881 45 H 2.552522 3.923282 3.538368 8.138954 4.486242 46 H 2.767248 4.799249 4.189985 8.574619 5.085809 47 H 2.690992 4.482876 4.394822 9.432140 5.580338 48 H 3.436270 5.707382 5.404078 10.242592 6.527087 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082600 9.038869 7.930661 6.719318 27 C 8.705468 9.614345 9.370984 8.149455 7.063856 28 C 10.088788 10.997928 10.730241 9.486772 8.425431 29 C 10.851020 11.859845 11.718471 10.529491 9.386772 30 C 10.333762 11.442486 11.463919 10.369445 9.137863 31 C 8.979629 10.112095 10.194822 9.152685 7.889555 32 H 7.905787 8.355903 8.091658 7.332418 6.823940 33 H 9.102254 10.066489 10.126403 9.223670 8.166970 34 H 5.112889 6.007116 5.854244 4.737409 3.545491 35 H 6.804308 8.074511 8.404143 7.546732 6.171445 36 H 2.932484 4.252816 5.275410 5.287548 4.290679 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051277 8.676762 7.403528 6.419220 42 H 11.928309 12.926136 12.755883 11.546298 10.425417 43 H 11.064423 12.225355 12.329760 11.281036 10.016776 44 H 7.100251 8.259312 8.573416 7.796367 6.559631 45 H 5.426217 6.528720 6.830091 6.111442 4.920060 46 H 6.442872 7.429716 7.308375 6.150463 4.920313 47 H 6.778480 7.934057 8.088418 7.122521 5.810865 48 H 7.832884 8.935619 8.935804 7.822507 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645148 5.637846 6.466880 7.232484 7.238944 33 H 3.156602 3.668816 4.082585 4.086012 3.621151 34 H 3.196447 3.611177 4.996445 5.879392 5.636559 35 H 2.764374 4.042398 5.000501 5.057348 4.104267 36 H 7.302353 8.315329 9.603055 10.032397 9.217265 37 H 8.342477 9.148848 10.519219 11.167780 10.526096 38 H 10.060719 10.638000 12.023839 12.856388 12.392938 39 H 8.154363 8.188489 9.471602 10.606726 10.588466 40 H 5.900469 6.128604 7.467399 8.477624 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988558 4.927993 4.985112 4.051184 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324002 3.654301 4.734721 5.439765 5.222875 47 H 4.008385 4.727611 5.639641 5.960340 5.406266 48 H 2.666758 3.192205 3.928293 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495187 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005956 4.958715 0.000000 35 H 2.832794 7.123842 4.789524 3.483054 0.000000 36 H 7.857474 8.727961 8.554359 5.229401 5.206397 37 H 9.148616 8.359628 9.279024 5.640852 6.817417 38 H 11.046504 9.108796 10.906913 7.030397 8.943289 39 H 9.448902 7.389567 9.498257 5.025226 8.085040 40 H 7.131759 6.464410 7.579276 2.761446 5.629921 41 H 3.369445 5.293521 4.221832 3.170555 4.522596 42 H 3.390731 8.017111 4.853211 6.933338 6.064452 43 H 2.136241 8.028753 4.131003 6.557885 4.576308 44 H 2.806412 5.154478 2.687445 3.641702 2.564517 45 H 4.106430 4.594263 3.791865 2.555336 3.019856 46 H 4.248284 7.414988 6.252108 2.655728 3.062789 47 H 4.428773 8.594208 6.840470 3.887190 2.514400 48 H 3.065553 7.890631 5.742568 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811204 10.096624 7.340885 5.439276 42 H 11.095205 12.250928 13.927999 11.582124 9.496003 43 H 9.728918 11.173584 13.144602 11.552267 9.241164 44 H 6.036965 7.111132 9.066925 8.311511 6.116881 45 H 4.828998 5.526261 7.347027 6.683763 4.608267 46 H 5.810308 6.879187 8.455280 6.376656 4.040550 47 H 5.373039 6.965496 8.863758 7.540639 5.153424 48 H 6.703479 8.112981 9.925163 8.087673 5.702432 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473490 5.985212 4.530346 0.000000 45 H 4.567442 7.199672 6.085387 1.772528 0.000000 46 H 3.495127 6.394539 6.057684 4.767563 4.406540 47 H 4.897051 6.874099 5.985666 4.912791 4.822183 48 H 3.556630 5.132391 4.544115 4.416968 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585984910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000021 0.000008 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3525. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3150 1519. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3525. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2781 384. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000083 -0.000000181 -0.000000110 2 9 0.000000008 0.000000695 0.000000190 3 9 0.000000169 0.000000917 0.000000284 4 8 -0.000000154 0.000000266 -0.000000088 5 7 0.000000138 0.000000150 0.000000590 6 7 0.000000097 -0.000000518 0.000000470 7 7 -0.000000013 0.000000080 0.000000588 8 7 -0.000000017 -0.000000284 -0.000000287 9 7 -0.000000350 -0.000001314 -0.000000583 10 6 -0.000000081 -0.000000064 0.000000687 11 6 0.000000319 0.000000230 0.000000705 12 6 0.000000282 0.000000227 0.000000404 13 6 0.000000130 0.000000207 0.000000200 14 6 -0.000000006 0.000000180 -0.000000032 15 6 -0.000000065 0.000000486 -0.000000284 16 6 -0.000000135 0.000000072 -0.000000252 17 6 -0.000000134 -0.000000332 -0.000000424 18 6 -0.000000188 -0.000000318 -0.000000113 19 6 -0.000000538 -0.000001044 -0.000000757 20 6 -0.000000261 -0.000000502 -0.000000429 21 6 -0.000000256 -0.000000798 -0.000000410 22 6 -0.000000226 -0.000001041 -0.000000470 23 6 -0.000000260 -0.000000972 -0.000000422 24 6 -0.000000263 -0.000000721 -0.000000405 25 6 -0.000000194 -0.000000536 -0.000000446 26 6 0.000000400 0.000000406 0.000000223 27 6 0.000000138 0.000000533 0.000000205 28 6 0.000000255 0.000000823 0.000000102 29 6 0.000000297 0.000000931 0.000000413 30 6 0.000000214 0.000000888 0.000000425 31 6 0.000000261 0.000000690 0.000000047 32 1 0.000000159 -0.000000292 0.000000744 33 1 0.000000292 0.000000302 0.000000835 34 1 0.000000036 -0.000000028 -0.000000185 35 1 0.000000153 0.000000278 0.000000045 36 1 -0.000000185 -0.000000481 -0.000000360 37 1 -0.000000252 -0.000000824 -0.000000361 38 1 -0.000000362 -0.000001150 -0.000000497 39 1 -0.000000269 -0.000000660 -0.000000525 40 1 -0.000000157 -0.000000323 -0.000000417 41 1 0.000000121 0.000000452 0.000000145 42 1 0.000000336 0.000001137 0.000000421 43 1 0.000000314 0.000000987 0.000000442 44 1 0.000000209 0.000000099 0.000000511 45 1 0.000000036 0.000000014 0.000000301 46 1 0.000000028 0.000000348 -0.000000372 47 1 0.000000002 0.000000400 -0.000000476 48 1 0.000000058 0.000000585 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001314 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000653 RMS 0.000000094 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= 4.55D-12 DEPred=-2.00D-11 R=-2.27D-01 Trust test=-2.27D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.04806521D-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= 2.33368370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.134199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964434 7.977241 6.694370 2 9 0 -2.005369 10.811614 2.790468 3 9 0 2.380434 9.362864 -0.051215 4 8 0 1.084751 8.431519 4.468645 5 7 0 1.112912 11.206995 5.095350 6 7 0 2.111549 10.935085 5.962619 7 7 0 2.702778 12.624642 4.577906 8 7 0 -0.487059 7.380673 6.491407 9 7 0 3.763376 4.203137 11.978402 10 6 0 3.037992 11.809899 5.611570 11 6 0 1.483540 12.211769 4.279372 12 6 0 -0.111169 10.438704 5.109432 13 6 0 -0.054418 9.196615 4.176826 14 6 0 -1.350911 8.340587 4.375886 15 6 0 -1.363114 7.114367 3.453558 16 6 0 -1.472202 7.893350 5.806944 17 6 0 -2.182730 7.278558 8.051755 18 6 0 -0.862550 7.032620 7.771372 19 6 0 2.980398 4.686048 11.266894 20 6 0 0.125100 6.437943 8.682746 21 6 0 -0.109192 6.369112 10.064294 22 6 0 0.820806 5.793649 10.914438 23 6 0 2.016785 5.278601 10.393133 24 6 0 2.266422 5.349697 9.015739 25 6 0 1.326844 5.924535 8.174060 26 6 0 0.065212 9.648514 2.725260 27 6 0 1.182089 9.293443 1.967009 28 6 0 1.293248 9.720937 0.652490 29 6 0 0.324978 10.502245 0.040656 30 6 0 -0.793876 10.863904 0.784495 31 6 0 -0.902673 10.436148 2.097906 32 1 0 3.987993 11.865124 6.126093 33 1 0 0.841842 12.607252 3.504415 34 1 0 0.914041 7.995891 5.326335 35 1 0 -2.211646 8.972416 4.139679 36 1 0 -2.732905 7.070624 8.958189 37 1 0 -1.018918 6.784546 10.485367 38 1 0 0.632220 5.747674 11.981606 39 1 0 3.191818 4.952214 8.612755 40 1 0 1.515712 5.973333 7.107561 41 1 0 1.958474 8.684671 2.413071 42 1 0 0.446214 10.817722 -0.989481 43 1 0 -1.583697 11.472983 0.358739 44 1 0 -0.939512 11.090514 4.826736 45 1 0 -0.259653 10.114520 6.140919 46 1 0 -0.479558 6.497708 3.633350 47 1 0 -2.255043 6.509369 3.635955 48 1 0 -1.366254 7.421435 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918731 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793258 0.000000 5 N 5.441776 3.897754 5.612002 2.845491 0.000000 6 N 5.920296 5.198731 6.221766 3.090973 1.350321 7 N 7.628567 5.352444 5.672024 4.495801 2.192064 8 N 2.556261 5.270063 7.413332 2.768832 4.376028 9 N 9.350309 12.703091 13.162332 9.025004 10.171302 10 C 7.203529 5.864357 6.203829 4.066311 2.082285 11 C 6.599084 4.043484 5.260671 3.805936 1.346386 12 C 4.088024 3.017391 5.830762 2.422731 1.445284 13 C 4.036470 2.887286 4.881852 1.402939 2.499594 14 C 2.847954 3.007963 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230799 7.163819 2.935760 4.262561 17 C 1.715142 6.339958 9.530210 4.984419 5.918969 18 C 2.543650 6.355803 8.782929 4.081288 5.337504 19 C 8.190297 11.585777 12.261002 7.989883 9.170508 20 C 3.983503 7.641128 9.482814 4.759614 6.048887 21 C 4.700519 8.731544 10.839018 6.081967 7.041950 22 C 6.074956 9.958219 11.636893 6.969669 7.953077 23 C 6.765799 10.227046 11.220421 6.775628 8.001834 24 C 6.297189 9.318516 9.916056 5.618722 7.141987 25 C 4.981781 7.998140 8.977043 4.480366 6.117892 26 C 5.265524 2.375786 3.626384 2.357950 3.023883 27 C 6.424483 3.625303 2.348207 2.647748 3.667831 28 C 7.594250 4.079387 1.343648 4.033498 4.688272 29 C 7.840139 3.617692 2.351920 4.946943 5.164054 30 C 6.926093 2.344009 3.609401 4.797781 4.726206 31 C 5.605761 1.355196 4.068102 3.686298 3.693434 32 H 7.985913 6.939501 6.855996 4.792243 3.124365 33 H 6.789738 3.441024 5.053298 4.292493 2.136650 34 H 4.112716 4.783500 5.739073 0.977009 3.225537 35 H 2.843151 2.290321 6.229224 3.356639 4.118172 36 H 2.449579 7.250179 10.609899 6.048351 6.842616 37 H 4.424841 8.740814 11.367624 6.583228 7.290750 38 H 6.772131 10.820230 12.685213 7.990770 8.800896 39 H 7.122529 9.759218 9.755847 5.806801 7.471029 40 H 4.925249 7.378635 7.967731 3.632118 5.621606 41 H 6.562392 4.514240 2.590502 2.247856 3.777792 42 H 8.873692 4.505365 2.595797 5.991062 6.133612 43 H 7.366605 2.555098 4.509434 5.767360 5.456916 44 H 4.157022 2.315215 6.148269 3.360971 2.073202 45 H 3.491433 3.841743 6.773298 2.726980 2.042217 46 H 4.211112 4.652777 5.474001 2.623815 5.181774 47 H 3.465802 4.391639 6.574595 3.942367 5.961598 48 H 4.611161 3.471377 4.882544 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434662 6.429289 0.000000 9 N 9.178088 11.261171 7.633483 0.000000 10 C 1.321678 1.358174 5.728712 9.946133 0.000000 11 C 2.204004 1.321411 5.667084 11.340674 2.086281 12 C 2.432036 3.602658 3.376788 10.053713 3.471244 13 C 3.301931 4.417506 2.973568 10.018731 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729356 15 C 5.741651 6.939652 3.172841 10.364802 6.787841 16 C 4.703155 6.428540 1.304543 8.894709 5.976570 17 C 6.014608 8.032212 2.306601 7.760989 7.330995 18 C 5.229349 7.360740 1.378566 6.863255 6.534628 19 C 8.242615 10.384648 6.487646 1.162970 9.095893 20 C 5.618661 7.859350 2.462813 5.393771 6.839223 21 C 6.527139 8.782897 3.732501 4.832395 7.702836 22 C 7.254027 9.505574 4.877742 3.510052 8.320553 23 C 7.185697 9.394241 5.090325 2.592351 8.158680 24 C 6.367267 8.532854 4.251915 3.511815 7.342881 25 C 5.532797 7.727675 2.870872 4.834555 6.643184 26 C 4.040205 4.387071 4.430798 11.355580 4.673306 27 C 4.418572 4.497351 5.187959 11.523986 4.802057 28 C 5.508288 5.082043 6.537528 12.838377 5.656887 29 C 6.200713 5.544830 7.212198 13.928788 6.332890 30 C 5.937973 5.451308 6.692972 13.799925 6.235285 31 C 4.926507 4.892768 5.367635 12.579612 5.455444 32 H 2.100652 2.150704 6.345853 9.643963 1.081798 33 H 3.232811 2.148434 6.164838 12.287106 3.146260 34 H 3.236934 5.018472 1.923270 8.170293 4.374835 35 H 5.085783 6.138596 3.322419 10.949543 6.146257 36 H 6.883040 8.920799 3.350368 7.716595 8.183144 37 H 6.890722 9.102518 4.073077 5.635881 8.091142 38 H 8.082441 10.314779 5.836246 3.491381 9.116780 39 H 6.632115 8.682472 4.892001 3.495050 7.487231 40 H 5.126879 7.214443 2.524153 5.648954 6.214566 41 H 4.205601 4.556739 4.930909 10.716220 4.600305 42 H 7.149742 6.273184 8.285408 14.930582 7.160699 43 H 6.734066 6.123851 7.453806 14.712526 7.004695 44 H 3.259350 3.960018 4.091303 10.986330 4.117526 45 H 2.515495 4.185657 2.765587 9.230678 3.745528 46 H 5.641776 6.968412 2.991350 9.638851 6.671273 47 H 6.638332 7.928671 3.469660 10.542130 7.746928 48 H 6.090841 6.953591 4.180231 11.327967 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566303 0.000000 15 C 5.896518 3.919248 2.563506 1.534423 0.000000 16 C 5.451480 2.969472 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673558 18 C 6.672464 4.387699 4.272787 3.671321 4.347501 19 C 10.377982 8.975811 8.934450 8.921989 9.263426 20 C 7.387295 5.369402 5.286380 4.934339 5.478753 21 C 8.374888 6.411883 6.531466 6.147078 6.769753 22 C 9.255030 7.492878 7.598790 7.345469 7.885337 23 C 9.259116 7.685854 7.634342 7.544825 7.934195 24 C 8.374611 6.841796 6.603042 6.599906 6.872078 25 C 7.397463 5.642477 5.347174 5.237729 5.561898 26 C 3.316202 2.517893 1.524982 2.537843 2.998740 27 C 3.735575 3.585939 2.534091 3.623081 3.665551 28 C 4.403944 4.727780 3.809470 4.770809 4.657945 29 C 4.715025 5.087902 4.353908 5.125972 5.096594 30 C 4.383781 4.399086 3.851566 4.424421 4.637560 31 C 3.688582 3.113803 2.564739 3.127536 3.617185 32 H 3.130946 4.457736 5.221271 6.632457 7.638488 33 H 1.081084 2.861278 3.589967 4.875660 5.919139 34 H 4.381105 2.658089 1.923804 2.480358 3.077307 35 H 4.916027 2.739055 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672672 37 H 8.615765 6.563349 6.822465 6.313259 7.047950 38 H 10.091267 8.353752 8.560447 8.276653 8.864357 39 H 8.625402 7.299628 6.944815 7.075911 7.213849 40 H 6.849654 5.155463 4.630773 4.613401 4.789712 41 H 4.018589 3.824972 2.724821 3.863038 3.818562 42 H 5.547993 6.136046 5.437770 6.176813 6.060454 43 H 5.032406 5.080074 4.700886 5.099369 5.350149 44 H 2.725436 1.091295 2.189206 2.816845 4.227861 45 H 3.301898 1.091380 2.177689 2.730023 4.176178 46 H 6.076313 4.224449 2.785715 2.169520 1.092367 47 H 6.848967 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719370 1.402333 26 C 3.865362 6.248318 5.759070 10.299704 6.767791 27 C 4.873462 7.239192 6.556104 10.533275 7.373753 28 C 6.128310 8.532101 7.909045 11.868536 8.753721 29 C 6.579230 8.992133 8.556430 12.919282 9.552184 30 C 5.874463 8.221720 7.968682 12.739378 9.100330 31 C 4.532896 6.859827 6.616179 11.498358 7.771877 32 H 6.759481 7.926070 7.041861 8.887194 7.135315 33 H 5.733875 7.630289 7.224153 11.294909 8.086359 34 H 2.436321 4.187179 3.172125 7.107400 3.783533 35 H 2.119182 4.263136 4.332673 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276849 9.768495 6.907812 42 H 7.643537 10.058875 9.632881 13.936938 10.622502 43 H 6.519904 8.782627 8.670871 13.633829 9.877282 44 H 3.386211 5.145614 5.014310 9.892347 6.135848 45 H 2.552531 3.923289 3.538356 8.138910 4.486216 46 H 2.767250 4.799252 4.189993 8.574638 5.085822 47 H 2.690992 4.482875 4.394827 9.432157 5.580348 48 H 3.436270 5.707383 5.404083 10.242607 6.527095 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082596 9.038864 7.930655 6.719313 27 C 8.705467 9.614342 9.370978 8.149448 7.063850 28 C 10.088787 10.997926 10.730236 9.486767 8.425426 29 C 10.851019 11.859843 11.718466 10.529486 9.386769 30 C 10.333761 11.442484 11.463915 10.369440 9.137860 31 C 8.979628 10.112092 10.194817 9.152680 7.889553 32 H 7.905853 8.355964 8.091698 7.332439 6.823964 33 H 9.102245 10.066483 10.126404 9.223678 8.166977 34 H 5.112893 6.007118 5.854242 4.737402 3.545485 35 H 6.804305 8.074508 8.404140 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676756 7.403520 6.419213 42 H 11.928309 12.926133 12.755879 11.546293 10.425414 43 H 11.064423 12.225353 12.329756 11.281033 10.016774 44 H 7.100217 8.259275 8.573377 7.796329 6.559595 45 H 5.426195 6.528691 6.830051 6.111398 4.920021 46 H 6.442884 7.429731 7.308394 6.150484 4.920332 47 H 6.778488 7.934067 8.088433 7.122539 5.810881 48 H 7.832891 8.935629 8.935818 7.822523 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645108 5.637785 6.466801 7.232404 7.238880 33 H 3.156638 3.668885 4.082653 4.086054 3.621160 34 H 3.196446 3.611172 4.996439 5.879389 5.636558 35 H 2.764376 4.042399 5.000505 5.057354 4.104273 36 H 7.302355 8.315329 9.603057 10.032401 9.217271 37 H 8.342477 9.148848 10.519219 11.167781 10.526097 38 H 10.060716 10.637998 12.023836 12.856385 12.392936 39 H 8.154355 8.188481 9.471594 10.606720 10.588460 40 H 5.900463 6.128598 7.467393 8.477620 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739532 3.988570 4.928010 4.985134 4.051206 45 H 3.462575 4.491583 5.717452 6.140468 5.434911 46 H 3.324000 3.654298 4.734719 5.439765 5.222876 47 H 4.008389 4.727613 5.639645 5.960347 5.406275 48 H 2.666762 3.192210 3.928300 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495143 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005972 4.958755 0.000000 35 H 2.832800 7.123842 4.789507 3.483055 0.000000 36 H 7.857479 8.728028 8.554339 5.229407 5.206396 37 H 9.148618 8.359707 9.279010 5.640860 6.817414 38 H 11.046502 9.108866 10.906902 7.030401 8.943285 39 H 9.448896 7.389568 9.498270 5.025216 8.085039 40 H 7.131756 6.464414 7.579290 2.761433 5.629922 41 H 3.369445 5.293464 4.221912 3.170546 4.522595 42 H 3.390731 8.017022 4.853251 6.933334 6.064458 43 H 2.136240 8.028691 4.130990 6.557886 4.576316 44 H 2.806432 5.154480 2.687424 3.641696 2.564510 45 H 4.106443 4.594272 3.791854 2.555326 3.019874 46 H 4.248284 7.414980 6.252139 2.655724 3.062789 47 H 4.428780 8.594208 6.840481 3.887188 2.514403 48 H 3.065557 7.890612 5.742592 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811203 10.096621 7.340875 5.439267 42 H 11.095209 12.250928 13.927996 11.582118 9.496000 43 H 9.728925 11.173585 13.144599 11.552261 9.241162 44 H 6.036943 7.111102 9.066888 8.311471 6.116848 45 H 4.829005 5.526249 7.346999 6.683713 4.608225 46 H 5.810312 6.879195 8.455294 6.376678 4.040571 47 H 5.373038 6.965499 8.863767 7.540661 5.153443 48 H 6.703479 8.112984 9.925171 8.087692 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985234 4.530370 0.000000 45 H 4.567428 7.199677 6.085403 1.772527 0.000000 46 H 3.495122 6.394539 6.057686 4.767556 4.406539 47 H 4.897051 6.874107 5.985676 4.912786 4.822193 48 H 3.556634 5.132398 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585041868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000020 -0.000008 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2952 2816. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2125 321. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000025 -0.000000325 2 9 0.000000389 0.000000434 0.000000458 3 9 0.000000300 0.000000859 0.000000157 4 8 0.000000229 0.000000017 0.000000120 5 7 0.000000093 -0.000000129 0.000000435 6 7 0.000000048 0.000000228 0.000000479 7 7 0.000000460 0.000000043 0.000001056 8 7 -0.000000168 -0.000000011 -0.000000183 9 7 -0.000000488 -0.000001266 -0.000000703 10 6 0.000000352 -0.000000206 0.000000657 11 6 0.000000076 0.000000077 0.000000702 12 6 -0.000000099 -0.000000076 0.000000232 13 6 0.000000004 0.000000289 0.000000000 14 6 0.000000078 0.000000366 -0.000000155 15 6 0.000000096 0.000000360 -0.000000332 16 6 0.000000072 -0.000000073 -0.000000092 17 6 -0.000000161 -0.000000384 -0.000000195 18 6 -0.000000101 -0.000000385 -0.000000519 19 6 -0.000000199 -0.000001226 -0.000000403 20 6 -0.000000149 -0.000000616 -0.000000318 21 6 -0.000000257 -0.000000792 -0.000000371 22 6 -0.000000373 -0.000000936 -0.000000468 23 6 -0.000000370 -0.000000908 -0.000000609 24 6 -0.000000260 -0.000000699 -0.000000553 25 6 -0.000000206 -0.000000510 -0.000000404 26 6 -0.000000123 0.000000585 0.000000157 27 6 0.000000183 0.000000631 0.000000124 28 6 0.000000204 0.000000786 0.000000403 29 6 0.000000262 0.000000988 0.000000271 30 6 0.000000313 0.000000861 0.000000317 31 6 0.000000130 0.000000596 0.000000563 32 1 0.000000069 -0.000000243 0.000000697 33 1 0.000000178 0.000000352 0.000000629 34 1 -0.000000066 0.000000023 0.000000050 35 1 -0.000000024 0.000000402 -0.000000076 36 1 -0.000000187 -0.000000500 -0.000000371 37 1 -0.000000258 -0.000000836 -0.000000352 38 1 -0.000000341 -0.000001176 -0.000000464 39 1 -0.000000259 -0.000000688 -0.000000531 40 1 -0.000000176 -0.000000354 -0.000000402 41 1 0.000000110 0.000000493 0.000000024 42 1 0.000000322 0.000001133 0.000000393 43 1 0.000000297 0.000000975 0.000000462 44 1 0.000000038 0.000000236 0.000000294 45 1 0.000000048 -0.000000209 0.000000209 46 1 -0.000000066 0.000000365 -0.000000403 47 1 -0.000000040 0.000000460 -0.000000421 48 1 0.000000072 0.000000639 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000699 RMS 0.000000100 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= -6.37D-12 DEPred=-2.13D-11 R= 2.98D-01 Trust test= 2.98D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.16043888D-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= 2.33368438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.323501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.977258 6.694373 2 9 0 -2.005379 10.811601 2.790463 3 9 0 2.380425 9.362865 -0.051225 4 8 0 1.084755 8.431539 4.468651 5 7 0 1.112905 11.207002 5.095357 6 7 0 2.111505 10.935113 5.962675 7 7 0 2.702806 12.624616 4.577928 8 7 0 -0.487054 7.380682 6.491407 9 7 0 3.763374 4.203112 11.978390 10 6 0 3.037971 11.809905 5.611633 11 6 0 1.483575 12.211744 4.279360 12 6 0 -0.111183 10.438720 5.109417 13 6 0 -0.054420 9.196625 4.176823 14 6 0 -1.350907 8.340590 4.375885 15 6 0 -1.363104 7.114365 3.453563 16 6 0 -1.472197 7.893358 5.806945 17 6 0 -2.182721 7.278573 8.051758 18 6 0 -0.862543 7.032630 7.771372 19 6 0 2.980399 4.686031 11.266884 20 6 0 0.125106 6.437948 8.682744 21 6 0 -0.109181 6.369120 10.064293 22 6 0 0.820815 5.793650 10.914435 23 6 0 2.016787 5.278592 10.393125 24 6 0 2.266420 5.349683 9.015730 25 6 0 1.326844 5.924528 8.174054 26 6 0 0.065208 9.648515 2.725254 27 6 0 1.182086 9.293447 1.967003 28 6 0 1.293239 9.720935 0.652482 29 6 0 0.324963 10.502234 0.040645 30 6 0 -0.793892 10.863890 0.784486 31 6 0 -0.902683 10.436140 2.097900 32 1 0 3.987952 11.865139 6.126192 33 1 0 0.841912 12.607206 3.504362 34 1 0 0.914043 7.995914 5.326342 35 1 0 -2.211646 8.972413 4.139674 36 1 0 -2.732895 7.070641 8.958193 37 1 0 -1.018902 6.784563 10.485369 38 1 0 0.632233 5.747679 11.981604 39 1 0 3.191811 4.952191 8.612743 40 1 0 1.515708 5.973324 7.107554 41 1 0 1.958475 8.684682 2.413066 42 1 0 0.446194 10.817706 -0.989493 43 1 0 -1.583717 11.472962 0.358728 44 1 0 -0.939517 11.090533 4.826701 45 1 0 -0.259688 10.114543 6.140904 46 1 0 -0.479546 6.497710 3.633360 47 1 0 -2.255032 6.509367 3.635960 48 1 0 -1.366242 7.421429 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918718 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793267 0.000000 5 N 5.441757 3.897765 5.612018 2.845478 0.000000 6 N 5.920249 5.198742 6.221838 3.090987 1.350321 7 N 7.628550 5.352481 5.672037 4.495767 2.192064 8 N 2.556261 5.270057 7.413333 2.768831 4.376020 9 N 9.350309 12.703095 13.162341 9.025008 10.171312 10 C 7.203490 5.864383 6.203896 4.066302 2.082285 11 C 6.599081 4.043515 5.260648 3.805895 1.346386 12 C 4.088015 3.017377 5.830764 2.422731 1.445284 13 C 4.036465 2.887279 4.881853 1.402940 2.499593 14 C 2.847954 3.007954 5.879386 2.439125 3.847639 15 C 3.716405 3.810744 5.599401 2.959285 5.057250 16 C 1.738193 4.230790 7.163818 2.935758 4.262551 17 C 1.715143 6.339949 9.530210 4.984414 5.918953 18 C 2.543650 6.355796 8.782930 4.081285 5.337493 19 C 8.190297 11.585780 12.261009 7.989886 9.170515 20 C 3.983503 7.641125 9.482817 4.759613 6.048882 21 C 4.700520 8.731541 10.839020 6.081963 7.041940 22 C 6.074957 9.958218 11.636896 6.969666 7.953072 23 C 6.765799 10.227047 11.220426 6.775629 8.001837 24 C 6.297189 9.318517 9.916062 5.618727 7.141996 25 C 4.981781 7.998140 8.977049 4.480371 6.117898 26 C 5.265519 2.375785 3.626384 2.357953 3.023894 27 C 6.424480 3.625302 2.348207 2.647754 3.667844 28 C 7.594246 4.079387 1.343649 4.033504 4.688289 29 C 7.840132 3.617693 2.351920 4.946948 5.164074 30 C 6.926084 2.344010 3.609401 4.797783 4.726226 31 C 5.605752 1.355195 4.068102 3.686299 3.693450 32 H 7.985862 6.939528 6.856092 4.792244 3.124366 33 H 6.789757 3.441063 5.053214 4.292438 2.136650 34 H 4.112709 4.783493 5.739082 0.977009 3.225521 35 H 2.843150 2.290312 6.229222 3.356640 4.118173 36 H 2.449580 7.250169 10.609899 6.048346 6.842599 37 H 4.424842 8.740809 11.367624 6.583221 7.290734 38 H 6.772132 10.820229 12.685216 7.990766 8.800889 39 H 7.122528 9.759221 9.755856 5.806810 7.471045 40 H 4.925247 7.378635 7.967737 3.632128 5.621617 41 H 6.562392 4.514239 2.590502 2.247865 3.777800 42 H 8.873684 4.505366 2.595797 5.991068 6.133633 43 H 7.366593 2.555099 4.509434 5.767362 5.456936 44 H 4.157035 2.315195 6.148252 3.360971 2.073204 45 H 3.491407 3.841716 6.773306 2.726987 2.042216 46 H 4.211115 4.652773 5.474003 2.623823 5.181772 47 H 3.465809 4.391630 6.574591 3.942372 5.961595 48 H 4.611165 3.471374 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434641 6.429265 0.000000 9 N 9.178089 11.261144 7.633483 0.000000 10 C 1.321677 1.358174 5.728684 9.946110 0.000000 11 C 2.204004 1.321411 5.667071 11.340667 2.086282 12 C 2.432036 3.602660 3.376799 10.053744 3.471245 13 C 3.301945 4.417499 2.973570 10.018741 4.295439 14 C 4.608443 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939645 3.172835 10.364789 6.787844 16 C 4.703131 6.428524 1.304543 8.894709 5.976546 17 C 6.014559 8.032187 2.306601 7.760988 7.330948 18 C 5.229313 7.360713 1.378566 6.863255 6.534588 19 C 8.242611 10.384620 6.487647 1.162970 9.095865 20 C 5.618634 7.859320 2.462813 5.393771 6.839184 21 C 6.527098 8.782864 3.732501 4.832395 7.702785 22 C 7.253995 9.505540 4.877742 3.510052 8.320505 23 C 7.185687 9.394211 5.090325 2.592351 8.158648 24 C 6.367273 8.532829 4.251915 3.511815 7.342863 25 C 5.532797 7.727649 2.870872 4.834555 6.643163 26 C 4.040242 4.387083 4.430798 11.355587 4.673340 27 C 4.418629 4.497355 5.187960 11.523994 4.802103 28 C 5.508352 5.082063 6.537528 12.838385 5.656948 29 C 6.200770 5.544870 7.212197 13.928796 6.332955 30 C 5.938017 5.451353 6.692969 13.799932 6.235340 31 C 4.926539 4.892803 5.367632 12.579619 5.455484 32 H 2.100653 2.150704 6.345819 9.643926 1.081798 33 H 3.232811 2.148435 6.164831 12.287102 3.146260 34 H 3.236931 5.018434 1.923267 8.170298 4.374813 35 H 5.085779 6.138606 3.322420 10.949546 6.146259 36 H 6.882985 8.920774 3.350368 7.716594 8.183092 37 H 6.890666 9.102482 4.073077 5.635881 8.091081 38 H 8.082402 10.314744 5.836246 3.491380 9.116726 39 H 6.632139 8.682451 4.892001 3.495051 7.487227 40 H 5.126897 7.214423 2.524153 5.648955 6.214559 41 H 4.205661 4.556724 4.930912 10.716228 4.600344 42 H 7.149803 6.273229 8.285406 14.930590 7.160771 43 H 6.734104 6.123906 7.453802 14.712533 7.004751 44 H 3.259345 3.960027 4.091328 10.986373 4.117527 45 H 2.515483 4.185657 2.765600 9.230724 3.745522 46 H 5.641790 6.968396 2.991342 9.638832 6.671275 47 H 6.638333 7.928665 3.469655 10.542113 7.746926 48 H 6.090859 6.953590 4.180226 11.327952 6.995645 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919246 2.563506 1.534423 0.000000 16 C 5.451473 2.969472 2.523072 1.504214 2.481358 17 C 7.211719 4.789067 4.819099 3.915589 4.673557 18 C 6.672454 4.387709 4.272789 3.671321 4.347496 19 C 10.377974 8.975840 8.934459 8.921989 9.263413 20 C 7.387284 5.369420 5.286384 4.934339 5.478745 21 C 8.374878 6.411898 6.531470 6.147078 6.769747 22 C 9.255020 7.492898 7.598795 7.345469 7.885328 23 C 9.259106 7.685880 7.634350 7.544825 7.934183 24 C 8.374600 6.841825 6.603051 6.599905 6.872063 25 C 7.397452 5.642503 5.347183 5.237728 5.561885 26 C 3.316196 2.517891 1.524981 2.537840 2.998737 27 C 3.735552 3.585940 2.534092 3.623080 3.665549 28 C 4.403930 4.727779 3.809470 4.770806 4.657941 29 C 4.715030 5.087898 4.353907 5.125968 5.096590 30 C 4.383801 4.399079 3.851564 4.424416 4.637554 31 C 3.688600 3.113795 2.564736 3.127531 3.617181 32 H 3.130947 4.457736 5.221282 6.632454 7.638495 33 H 1.081084 2.861281 3.589941 4.875656 5.919120 34 H 4.381069 2.658091 1.923804 2.480357 3.077309 35 H 4.916038 2.739051 2.169165 1.093557 2.154789 36 H 8.130255 5.747208 5.878397 4.951789 5.672671 37 H 8.615755 6.563358 6.822465 6.313260 7.047946 38 H 10.091258 8.353770 8.560451 8.276654 8.864349 39 H 8.625392 7.299661 6.944827 7.075910 7.213833 40 H 6.849643 5.155491 4.630784 4.613399 4.789696 41 H 4.018551 3.824977 2.724825 3.863039 3.818562 42 H 5.548001 6.136042 5.437769 6.176808 6.060448 43 H 5.032438 5.080065 4.700883 5.099362 5.350143 44 H 2.725449 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177688 2.730012 4.176170 46 H 6.076294 4.224452 2.785718 2.169521 1.092366 47 H 6.848960 4.712428 3.515193 2.172166 1.093082 48 H 5.880666 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299711 6.767793 27 C 4.873461 7.239191 6.556105 10.533281 7.373755 28 C 6.128308 8.532099 7.909044 11.868543 8.753722 29 C 6.579227 8.992129 8.556428 12.919288 9.552185 30 C 5.874458 8.221715 7.968679 12.739384 9.100330 31 C 4.532891 6.859822 6.616176 11.498363 7.771877 32 H 6.759452 7.926007 7.041808 8.887152 7.135261 33 H 5.733877 7.630304 7.224157 11.294906 8.086359 34 H 2.436316 4.187173 3.172120 7.107404 3.783532 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768503 6.907816 42 H 7.643533 10.058871 9.632879 13.936945 10.622502 43 H 6.519897 8.782620 8.670867 13.633835 9.877281 44 H 3.386230 5.145638 5.014338 9.892389 6.135882 45 H 2.552522 3.923282 3.538368 8.138954 4.486242 46 H 2.767248 4.799249 4.189985 8.574620 5.085810 47 H 2.690992 4.482876 4.394822 9.432141 5.580339 48 H 3.436270 5.707383 5.404078 10.242593 6.527087 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038868 7.930661 6.719317 27 C 8.705468 9.614345 9.370983 8.149455 7.063856 28 C 10.088788 10.997928 10.730241 9.486772 8.425431 29 C 10.851020 11.859845 11.718470 10.529491 9.386772 30 C 10.333761 11.442486 11.463919 10.369444 9.137863 31 C 8.979628 10.112094 10.194821 9.152685 7.889555 32 H 7.905780 8.355896 8.091651 7.332412 6.823935 33 H 9.102252 10.066487 10.126400 9.223667 8.166968 34 H 5.112888 6.007115 5.854244 4.737409 3.545491 35 H 6.804308 8.074511 8.404143 7.546732 6.171445 36 H 2.932484 4.252816 5.275410 5.287548 4.290679 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676762 7.403528 6.419221 42 H 11.928309 12.926135 12.755883 11.546298 10.425417 43 H 11.064422 12.225354 12.329760 11.281036 10.016776 44 H 7.100252 8.259312 8.573417 7.796368 6.559632 45 H 5.426216 6.528720 6.830091 6.111443 4.920061 46 H 6.442873 7.429717 7.308376 6.150464 4.920314 47 H 6.778481 7.934058 8.088419 7.122522 5.810866 48 H 7.832885 8.935620 8.935805 7.822508 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645151 5.637849 6.466885 7.232488 7.238948 33 H 3.156601 3.668813 4.082582 4.086011 3.621151 34 H 3.196447 3.611178 4.996445 5.879392 5.636559 35 H 2.764374 4.042398 5.000501 5.057348 4.104266 36 H 7.302353 8.315329 9.603055 10.032397 9.217265 37 H 8.342476 9.148848 10.519218 11.167780 10.526095 38 H 10.060718 10.638000 12.023839 12.856387 12.392938 39 H 8.154363 8.188489 9.471602 10.606727 10.588466 40 H 5.900469 6.128605 7.467399 8.477624 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739519 3.988557 4.927991 4.985111 4.051182 45 H 3.462572 4.491588 5.717455 6.140463 5.434898 46 H 3.324002 3.654301 4.734721 5.439765 5.222875 47 H 4.008385 4.727611 5.639640 5.960340 5.406266 48 H 2.666758 3.192205 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495190 0.000000 33 H 3.120141 4.161998 0.000000 34 H 4.435994 5.005955 4.958713 0.000000 35 H 2.832794 7.123842 4.789526 3.483054 0.000000 36 H 7.857474 8.727957 8.554360 5.229401 5.206397 37 H 9.148616 8.359621 9.279023 5.640851 6.817417 38 H 11.046503 9.108788 10.906911 7.030397 8.943289 39 H 9.448902 7.389562 9.498254 5.025226 8.085040 40 H 7.131759 6.464407 7.579274 2.761446 5.629921 41 H 3.369445 5.293524 4.221829 3.170555 4.522596 42 H 3.390731 8.017116 4.853210 6.933338 6.064452 43 H 2.136241 8.028757 4.131005 6.557885 4.576307 44 H 2.806411 5.154478 2.687446 3.641702 2.564517 45 H 4.106429 4.594262 3.791866 2.555337 3.019855 46 H 4.248283 7.414988 6.252107 2.655729 3.062789 47 H 4.428772 8.594207 6.840470 3.887190 2.514400 48 H 3.065552 7.890632 5.742568 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811204 10.096624 7.340885 5.439277 42 H 11.095205 12.250927 13.927998 11.582125 9.496003 43 H 9.728918 11.173583 13.144601 11.552267 9.241164 44 H 6.036967 7.111133 9.066925 8.311511 6.116883 45 H 4.828997 5.526260 7.347026 6.683764 4.608268 46 H 5.810308 6.879187 8.455281 6.376656 4.040550 47 H 5.373039 6.965497 8.863759 7.540640 5.153424 48 H 6.703480 8.112981 9.925163 8.087674 5.702432 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473490 5.985210 4.530345 0.000000 45 H 4.567443 7.199672 6.085385 1.772528 0.000000 46 H 3.495127 6.394539 6.057684 4.767563 4.406540 47 H 4.897051 6.874098 5.985665 4.912792 4.822182 48 H 3.556630 5.132390 4.544114 4.416968 4.736577 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586574759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000019 0.000008 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2597 2547. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2210 1158. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000085 -0.000000192 -0.000000106 2 9 -0.000000017 0.000000709 0.000000169 3 9 0.000000168 0.000000919 0.000000288 4 8 -0.000000178 0.000000275 -0.000000107 5 7 0.000000184 0.000000209 0.000000572 6 7 0.000000119 -0.000000574 0.000000503 7 7 -0.000000072 0.000000074 0.000000546 8 7 -0.000000000 -0.000000280 -0.000000284 9 7 -0.000000335 -0.000001324 -0.000000569 10 6 -0.000000110 -0.000000082 0.000000713 11 6 0.000000299 0.000000254 0.000000671 12 6 0.000000286 0.000000247 0.000000424 13 6 0.000000151 0.000000198 0.000000213 14 6 -0.000000020 0.000000142 -0.000000029 15 6 -0.000000070 0.000000489 -0.000000291 16 6 -0.000000140 0.000000114 -0.000000260 17 6 -0.000000133 -0.000000313 -0.000000425 18 6 -0.000000190 -0.000000340 -0.000000091 19 6 -0.000000560 -0.000001033 -0.000000780 20 6 -0.000000256 -0.000000507 -0.000000433 21 6 -0.000000254 -0.000000796 -0.000000417 22 6 -0.000000241 -0.000001034 -0.000000463 23 6 -0.000000247 -0.000000979 -0.000000406 24 6 -0.000000262 -0.000000714 -0.000000424 25 6 -0.000000199 -0.000000535 -0.000000444 26 6 0.000000432 0.000000399 0.000000218 27 6 0.000000124 0.000000533 0.000000215 28 6 0.000000239 0.000000833 0.000000088 29 6 0.000000292 0.000000927 0.000000431 30 6 0.000000219 0.000000884 0.000000430 31 6 0.000000283 0.000000694 0.000000015 32 1 0.000000162 -0.000000296 0.000000748 33 1 0.000000307 0.000000294 0.000000855 34 1 0.000000031 -0.000000021 -0.000000202 35 1 0.000000160 0.000000270 0.000000056 36 1 -0.000000186 -0.000000484 -0.000000363 37 1 -0.000000251 -0.000000827 -0.000000361 38 1 -0.000000364 -0.000001151 -0.000000498 39 1 -0.000000266 -0.000000662 -0.000000526 40 1 -0.000000156 -0.000000325 -0.000000412 41 1 0.000000125 0.000000447 0.000000153 42 1 0.000000335 0.000001135 0.000000427 43 1 0.000000316 0.000000987 0.000000440 44 1 0.000000231 0.000000088 0.000000528 45 1 0.000000034 0.000000024 0.000000313 46 1 0.000000031 0.000000348 -0.000000371 47 1 0.000000007 0.000000400 -0.000000479 48 1 0.000000057 0.000000578 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001324 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000738 RMS 0.000000106 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= 9.55D-12 DEPred=-2.32D-11 R=-4.11D-01 Trust test=-4.11D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.28500523D-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= 2.33368367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 0.00000 0.00000 -0.00001 -0.00001 1.26254 D6 -0.84226 0.00000 0.00000 -0.00001 -0.00001 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00001 -0.00001 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56876 0.00000 0.00000 0.00003 0.00003 -1.56873 D15 2.56796 0.00000 0.00000 0.00004 0.00004 2.56799 D16 0.52848 0.00000 0.00000 0.00004 0.00004 0.52852 D17 1.53700 0.00000 0.00000 0.00003 0.00003 1.53703 D18 -0.60947 0.00000 0.00000 0.00004 0.00004 -0.60944 D19 -2.64895 0.00000 0.00000 0.00004 0.00004 -2.64891 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 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0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14048 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.553537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964434 7.977241 6.694370 2 9 0 -2.005369 10.811614 2.790468 3 9 0 2.380434 9.362864 -0.051214 4 8 0 1.084751 8.431518 4.468644 5 7 0 1.112912 11.206996 5.095349 6 7 0 2.111551 10.935085 5.962616 7 7 0 2.702776 12.624644 4.577904 8 7 0 -0.487059 7.380674 6.491407 9 7 0 3.763375 4.203136 11.978402 10 6 0 3.037993 11.809900 5.611566 11 6 0 1.483538 12.211771 4.279372 12 6 0 -0.111169 10.438703 5.109432 13 6 0 -0.054418 9.196615 4.176827 14 6 0 -1.350911 8.340587 4.375886 15 6 0 -1.363114 7.114367 3.453558 16 6 0 -1.472202 7.893350 5.806944 17 6 0 -2.182730 7.278558 8.051755 18 6 0 -0.862550 7.032620 7.771372 19 6 0 2.980398 4.686048 11.266895 20 6 0 0.125100 6.437943 8.682746 21 6 0 -0.109193 6.369111 10.064294 22 6 0 0.820805 5.793647 10.914438 23 6 0 2.016784 5.278601 10.393133 24 6 0 2.266422 5.349697 9.015739 25 6 0 1.326844 5.924535 8.174060 26 6 0 0.065212 9.648514 2.725260 27 6 0 1.182090 9.293443 1.967009 28 6 0 1.293248 9.720937 0.652491 29 6 0 0.324978 10.502245 0.040656 30 6 0 -0.793876 10.863904 0.784495 31 6 0 -0.902673 10.436148 2.097907 32 1 0 3.987995 11.865125 6.126088 33 1 0 0.841838 12.607255 3.504417 34 1 0 0.914041 7.995891 5.326335 35 1 0 -2.211646 8.972416 4.139679 36 1 0 -2.732905 7.070623 8.958189 37 1 0 -1.018919 6.784544 10.485367 38 1 0 0.632219 5.747672 11.981606 39 1 0 3.191818 4.952215 8.612755 40 1 0 1.515713 5.973335 7.107561 41 1 0 1.958474 8.684671 2.413072 42 1 0 0.446215 10.817722 -0.989481 43 1 0 -1.583696 11.472983 0.358739 44 1 0 -0.939512 11.090513 4.826737 45 1 0 -0.259651 10.114519 6.140920 46 1 0 -0.479558 6.497708 3.633350 47 1 0 -2.255043 6.509369 3.635955 48 1 0 -1.366254 7.421435 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918732 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793258 0.000000 5 N 5.441776 3.897753 5.612001 2.845492 0.000000 6 N 5.920298 5.198730 6.221762 3.090973 1.350321 7 N 7.628568 5.352442 5.672023 4.495803 2.192064 8 N 2.556261 5.270063 7.413332 2.768832 4.376029 9 N 9.350309 12.703091 13.162332 9.025005 10.171304 10 C 7.203531 5.864356 6.203826 4.066311 2.082284 11 C 6.599084 4.043482 5.260672 3.805938 1.346386 12 C 4.088025 3.017391 5.830762 2.422731 1.445284 13 C 4.036470 2.887286 4.881851 1.402939 2.499595 14 C 2.847954 3.007963 5.879388 2.439124 3.847642 15 C 3.716401 3.810751 5.599404 2.959280 5.057252 16 C 1.738193 4.230799 7.163819 2.935760 4.262562 17 C 1.715142 6.339959 9.530210 4.984419 5.918970 18 C 2.543650 6.355803 8.782929 4.081288 5.337505 19 C 8.190297 11.585778 12.261001 7.989883 9.170509 20 C 3.983503 7.641128 9.482814 4.759614 6.048888 21 C 4.700519 8.731545 10.839018 6.081967 7.041952 22 C 6.074956 9.958220 11.636893 6.969669 7.953079 23 C 6.765799 10.227046 11.220421 6.775628 8.001835 24 C 6.297189 9.318516 9.916055 5.618722 7.141988 25 C 4.981782 7.998140 8.977043 4.480366 6.117893 26 C 5.265524 2.375786 3.626384 2.357950 3.023882 27 C 6.424483 3.625303 2.348207 2.647748 3.667830 28 C 7.594250 4.079387 1.343648 4.033497 4.688271 29 C 7.840139 3.617692 2.351920 4.946943 5.164053 30 C 6.926093 2.344009 3.609401 4.797780 4.726205 31 C 5.605761 1.355196 4.068102 3.686298 3.693434 32 H 7.985916 6.939499 6.855991 4.792243 3.124365 33 H 6.789737 3.441022 5.053302 4.292495 2.136650 34 H 4.112716 4.783500 5.739073 0.977009 3.225538 35 H 2.843151 2.290321 6.229225 3.356639 4.118171 36 H 2.449579 7.250179 10.609899 6.048351 6.842618 37 H 4.424841 8.740815 11.367624 6.583229 7.290752 38 H 6.772131 10.820231 12.685213 7.990770 8.800898 39 H 7.122529 9.759218 9.755846 5.806801 7.471029 40 H 4.925249 7.378635 7.967730 3.632118 5.621606 41 H 6.562392 4.514240 2.590502 2.247856 3.777791 42 H 8.873692 4.505365 2.595797 5.991062 6.133610 43 H 7.366605 2.555098 4.509434 5.767360 5.456915 44 H 4.157021 2.315217 6.148270 3.360971 2.073202 45 H 3.491435 3.841745 6.773298 2.726979 2.042217 46 H 4.211112 4.652777 5.474001 2.623814 5.181775 47 H 3.465802 4.391640 6.574595 3.942367 5.961598 48 H 4.611160 3.471378 4.882544 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434663 6.429290 0.000000 9 N 9.178091 11.261174 7.633483 0.000000 10 C 1.321678 1.358174 5.728714 9.946137 0.000000 11 C 2.204004 1.321411 5.667085 11.340677 2.086281 12 C 2.432036 3.602658 3.376788 10.053713 3.471244 13 C 3.301930 4.417507 2.973568 10.018731 4.295432 14 C 4.608446 5.901384 2.478528 10.053491 5.729356 15 C 5.741651 6.939653 3.172841 10.364802 6.787840 16 C 4.703156 6.428541 1.304543 8.894709 5.976571 17 C 6.014611 8.032213 2.306601 7.760989 7.330998 18 C 5.229351 7.360742 1.378566 6.863255 6.534631 19 C 8.242617 10.384651 6.487646 1.162970 9.095896 20 C 5.618664 7.859352 2.462813 5.393770 6.839226 21 C 6.527143 8.782901 3.732501 4.832395 7.702841 22 C 7.254030 9.505578 4.877742 3.510052 8.320557 23 C 7.185700 9.394245 5.090325 2.592351 8.158684 24 C 6.367268 8.532857 4.251915 3.511815 7.342884 25 C 5.532799 7.727677 2.870872 4.834555 6.643186 26 C 4.040203 4.387070 4.430798 11.355580 4.673305 27 C 4.418569 4.497350 5.187959 11.523986 4.802054 28 C 5.508285 5.082042 6.537528 12.838377 5.656883 29 C 6.200710 5.544828 7.212198 13.928788 6.332886 30 C 5.937971 5.451305 6.692972 13.799925 6.235282 31 C 4.926506 4.892766 5.367635 12.579612 5.455442 32 H 2.100652 2.150704 6.345855 9.643968 1.081798 33 H 3.232811 2.148434 6.164838 12.287108 3.146260 34 H 3.236934 5.018474 1.923270 8.170294 4.374837 35 H 5.085784 6.138595 3.322419 10.949543 6.146257 36 H 6.883043 8.920800 3.350368 7.716595 8.183147 37 H 6.890726 9.102522 4.073078 5.635881 8.091147 38 H 8.082445 10.314784 5.836246 3.491381 9.116785 39 H 6.632115 8.682474 4.892001 3.495050 7.487232 40 H 5.126879 7.214444 2.524152 5.648954 6.214566 41 H 4.205598 4.556739 4.930909 10.716220 4.600303 42 H 7.149738 6.273182 8.285408 14.930582 7.160695 43 H 6.734064 6.123848 7.453806 14.712526 7.004692 44 H 3.259350 3.960017 4.091302 10.986329 4.117526 45 H 2.515496 4.185656 2.765587 9.230677 3.745529 46 H 5.641776 6.968412 2.991350 9.638851 6.671273 47 H 6.638332 7.928671 3.469660 10.542129 7.746928 48 H 6.090840 6.953591 4.180231 11.327967 6.995630 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545024 1.566303 0.000000 15 C 5.896518 3.919248 2.563506 1.534423 0.000000 16 C 5.451480 2.969472 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673558 18 C 6.672465 4.387699 4.272787 3.671321 4.347501 19 C 10.377985 8.975811 8.934450 8.921989 9.263426 20 C 7.387296 5.369402 5.286380 4.934339 5.478753 21 C 8.374890 6.411883 6.531467 6.147078 6.769753 22 C 9.255032 7.492878 7.598791 7.345469 7.885337 23 C 9.259118 7.685853 7.634343 7.544826 7.934195 24 C 8.374612 6.841795 6.603041 6.599906 6.872078 25 C 7.397464 5.642476 5.347174 5.237729 5.561899 26 C 3.316202 2.517893 1.524982 2.537843 2.998740 27 C 3.735576 3.585939 2.534091 3.623081 3.665551 28 C 4.403945 4.727780 3.809470 4.770809 4.657945 29 C 4.715024 5.087903 4.353908 5.125972 5.096595 30 C 4.383780 4.399087 3.851566 4.424422 4.637560 31 C 3.688581 3.113803 2.564739 3.127537 3.617185 32 H 3.130946 4.457736 5.221271 6.632458 7.638488 33 H 1.081084 2.861278 3.589968 4.875660 5.919140 34 H 4.381107 2.658089 1.923804 2.480358 3.077306 35 H 4.916026 2.739055 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615767 6.563350 6.822465 6.313260 7.047949 38 H 10.091270 8.353752 8.560448 8.276653 8.864356 39 H 8.625403 7.299627 6.944815 7.075911 7.213850 40 H 6.849655 5.155461 4.630773 4.613401 4.789712 41 H 4.018591 3.824972 2.724821 3.863038 3.818562 42 H 5.547993 6.136047 5.437770 6.176813 6.060454 43 H 5.032405 5.080074 4.700886 5.099369 5.350150 44 H 2.725435 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177690 2.730024 4.176178 46 H 6.076314 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719370 1.402333 26 C 3.865362 6.248318 5.759071 10.299704 6.767791 27 C 4.873462 7.239192 6.556104 10.533275 7.373753 28 C 6.128310 8.532101 7.909045 11.868536 8.753721 29 C 6.579231 8.992133 8.556430 12.919282 9.552184 30 C 5.874463 8.221720 7.968683 12.739378 9.100331 31 C 4.532896 6.859827 6.616179 11.498358 7.771877 32 H 6.759483 7.926073 7.041865 8.887199 7.135319 33 H 5.733874 7.630288 7.224154 11.294911 8.086360 34 H 2.436321 4.187179 3.172125 7.107401 3.783534 35 H 2.119182 4.263136 4.332673 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276849 9.768495 6.907812 42 H 7.643538 10.058875 9.632881 13.936938 10.622502 43 H 6.519904 8.782627 8.670871 13.633829 9.877282 44 H 3.386210 5.145613 5.014309 9.892345 6.135847 45 H 2.552531 3.923289 3.538356 8.138909 4.486215 46 H 2.767250 4.799252 4.189993 8.574638 5.085822 47 H 2.690992 4.482875 4.394827 9.432157 5.580348 48 H 3.436271 5.707382 5.404083 10.242607 6.527095 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038864 7.930655 6.719312 27 C 8.705467 9.614343 9.370978 8.149448 7.063850 28 C 10.088787 10.997926 10.730236 9.486766 8.425426 29 C 10.851020 11.859843 11.718466 10.529486 9.386769 30 C 10.333762 11.442484 11.463915 10.369440 9.137860 31 C 8.979629 10.112093 10.194818 9.152680 7.889553 32 H 7.905858 8.355970 8.091703 7.332442 6.823967 33 H 9.102247 10.066484 10.126405 9.223679 8.166979 34 H 5.112894 6.007118 5.854242 4.737402 3.545485 35 H 6.804305 8.074508 8.404140 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676756 7.403520 6.419213 42 H 11.928309 12.926133 12.755879 11.546293 10.425414 43 H 11.064424 12.225354 12.329757 11.281033 10.016774 44 H 7.100217 8.259274 8.573376 7.796327 6.559594 45 H 5.426195 6.528690 6.830050 6.111396 4.920019 46 H 6.442884 7.429730 7.308394 6.150484 4.920332 47 H 6.778487 7.934067 8.088433 7.122539 5.810881 48 H 7.832891 8.935629 8.935818 7.822523 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645105 5.637782 6.466797 7.232400 7.238877 33 H 3.156640 3.668888 4.082656 4.086055 3.621160 34 H 3.196446 3.611171 4.996439 5.879388 5.636558 35 H 2.764376 4.042399 5.000505 5.057354 4.104273 36 H 7.302355 8.315330 9.603057 10.032401 9.217271 37 H 8.342477 9.148849 10.519219 11.167782 10.526098 38 H 10.060716 10.637998 12.023837 12.856386 12.392936 39 H 8.154354 8.188480 9.471594 10.606719 10.588460 40 H 5.900463 6.128597 7.467393 8.477619 8.320639 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739532 3.988571 4.928011 4.985135 4.051208 45 H 3.462576 4.491582 5.717452 6.140468 5.434911 46 H 3.324001 3.654298 4.734719 5.439765 5.222876 47 H 4.008389 4.727614 5.639646 5.960348 5.406275 48 H 2.666763 3.192210 3.928300 4.235709 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495140 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005974 4.958757 0.000000 35 H 2.832800 7.123842 4.789506 3.483055 0.000000 36 H 7.857479 8.728032 8.554338 5.229408 5.206396 37 H 9.148618 8.359713 9.279011 5.640861 6.817414 38 H 11.046503 9.108873 10.906904 7.030402 8.943285 39 H 9.448896 7.389570 9.498272 5.025216 8.085039 40 H 7.131755 6.464415 7.579291 2.761433 5.629921 41 H 3.369445 5.293461 4.221916 3.170545 4.522595 42 H 3.390731 8.017018 4.853252 6.933334 6.064459 43 H 2.136240 8.028687 4.130989 6.557886 4.576316 44 H 2.806433 5.154479 2.687423 3.641695 2.564509 45 H 4.106444 4.594272 3.791854 2.555326 3.019876 46 H 4.248284 7.414980 6.252141 2.655723 3.062789 47 H 4.428780 8.594208 6.840481 3.887187 2.514403 48 H 3.065557 7.890611 5.742593 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811203 10.096622 7.340875 5.439266 42 H 11.095210 12.250929 13.927997 11.582117 9.495999 43 H 9.728926 11.173586 13.144600 11.552261 9.241162 44 H 6.036942 7.111102 9.066887 8.311470 6.116846 45 H 4.829006 5.526250 7.346999 6.683711 4.608223 46 H 5.810311 6.879195 8.455293 6.376679 4.040571 47 H 5.373037 6.965498 8.863766 7.540661 5.153444 48 H 6.703479 8.112984 9.925171 8.087692 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985236 4.530371 0.000000 45 H 4.567428 7.199677 6.085404 1.772527 0.000000 46 H 3.495122 6.394539 6.057686 4.767556 4.406539 47 H 4.897051 6.874107 5.985676 4.912786 4.822193 48 H 3.556635 5.132398 4.544120 4.416971 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584648062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000019 -0.000008 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2875 33. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000051 0.000000036 -0.000000331 2 9 0.000000413 0.000000421 0.000000479 3 9 0.000000303 0.000000857 0.000000154 4 8 0.000000255 0.000000006 0.000000136 5 7 0.000000057 -0.000000166 0.000000436 6 7 0.000000032 0.000000278 0.000000460 7 7 0.000000503 0.000000045 0.000001092 8 7 -0.000000180 -0.000000015 -0.000000180 9 7 -0.000000500 -0.000001260 -0.000000714 10 6 0.000000388 -0.000000194 0.000000640 11 6 0.000000085 0.000000054 0.000000727 12 6 -0.000000109 -0.000000093 0.000000213 13 6 -0.000000014 0.000000295 -0.000000012 14 6 0.000000087 0.000000396 -0.000000160 15 6 0.000000104 0.000000358 -0.000000326 16 6 0.000000074 -0.000000105 -0.000000088 17 6 -0.000000159 -0.000000400 -0.000000192 18 6 -0.000000096 -0.000000368 -0.000000536 19 6 -0.000000176 -0.000001238 -0.000000381 20 6 -0.000000150 -0.000000614 -0.000000315 21 6 -0.000000259 -0.000000793 -0.000000371 22 6 -0.000000369 -0.000000938 -0.000000471 23 6 -0.000000380 -0.000000902 -0.000000623 24 6 -0.000000259 -0.000000704 -0.000000546 25 6 -0.000000208 -0.000000508 -0.000000402 26 6 -0.000000157 0.000000593 0.000000161 27 6 0.000000196 0.000000632 0.000000114 28 6 0.000000211 0.000000780 0.000000415 29 6 0.000000265 0.000000991 0.000000260 30 6 0.000000314 0.000000862 0.000000311 31 6 0.000000109 0.000000593 0.000000590 32 1 0.000000066 -0.000000239 0.000000694 33 1 0.000000168 0.000000357 0.000000615 34 1 -0.000000063 0.000000018 0.000000066 35 1 -0.000000034 0.000000411 -0.000000086 36 1 -0.000000186 -0.000000497 -0.000000371 37 1 -0.000000258 -0.000000834 -0.000000352 38 1 -0.000000338 -0.000001176 -0.000000462 39 1 -0.000000260 -0.000000688 -0.000000529 40 1 -0.000000177 -0.000000353 -0.000000406 41 1 0.000000108 0.000000496 0.000000017 42 1 0.000000321 0.000001133 0.000000390 43 1 0.000000296 0.000000974 0.000000464 44 1 0.000000019 0.000000247 0.000000278 45 1 0.000000049 -0.000000222 0.000000201 46 1 -0.000000069 0.000000365 -0.000000404 47 1 -0.000000045 0.000000461 -0.000000417 48 1 0.000000073 0.000000646 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000781 RMS 0.000000112 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= -1.59D-11 DEPred=-2.55D-11 R= 6.23D-01 Trust test= 6.23D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.42706883D-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= 2.33368442D-03 Quartic linear search produced a step of -0.30230. Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 -0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 -0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 0.00000 2.55174 R8 2.54430 0.00000 -0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 -0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 -0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 -0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 -0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 -0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 -0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 -0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 -0.00000 0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 -0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 -0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 -0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 -0.00000 0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 -0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 -0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 0.00000 2.63780 R44 2.63936 -0.00000 -0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 -0.00000 0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 -0.00000 0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 -0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 -0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 -0.00000 0.00000 0.00000 2.10955 A5 2.25979 0.00000 0.00000 -0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 -0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 -0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 -0.00000 0.00000 0.00000 1.96930 A16 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A17 1.85703 -0.00000 -0.00000 0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 -0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.158249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977249 6.694372 2 9 0 -2.005368 10.811608 2.790471 3 9 0 2.380433 9.362863 -0.051219 4 8 0 1.084756 8.431523 4.468649 5 7 0 1.112910 11.207003 5.095347 6 7 0 2.111545 10.935099 5.962620 7 7 0 2.702774 12.624652 4.577904 8 7 0 -0.487056 7.380677 6.491409 9 7 0 3.763368 4.203117 11.978400 10 6 0 3.037987 11.809913 5.611572 11 6 0 1.483539 12.211775 4.279368 12 6 0 -0.111170 10.438708 5.109427 13 6 0 -0.054414 9.196617 4.176826 14 6 0 -1.350907 8.340588 4.375887 15 6 0 -1.363109 7.114366 3.453562 16 6 0 -1.472198 7.893354 5.806946 17 6 0 -2.182726 7.278565 8.051757 18 6 0 -0.862548 7.032624 7.771374 19 6 0 2.980393 4.686033 11.266893 20 6 0 0.125101 6.437943 8.682747 21 6 0 -0.109191 6.369111 10.064296 22 6 0 0.820805 5.793644 10.914439 23 6 0 2.016781 5.278591 10.393132 24 6 0 2.266418 5.349686 9.015738 25 6 0 1.326842 5.924529 8.174060 26 6 0 0.065215 9.648513 2.725259 27 6 0 1.182092 9.293443 1.967008 28 6 0 1.293247 9.720935 0.652488 29 6 0 0.324974 10.502239 0.040653 30 6 0 -0.793880 10.863897 0.784494 31 6 0 -0.902673 10.436143 2.097906 32 1 0 3.987986 11.865143 6.126099 33 1 0 0.841842 12.607254 3.504406 34 1 0 0.914044 7.995898 5.326341 35 1 0 -2.211642 8.972417 4.139678 36 1 0 -2.732902 7.070631 8.958191 37 1 0 -1.018914 6.784549 10.485369 38 1 0 0.632220 5.747669 11.981607 39 1 0 3.191812 4.952199 8.612753 40 1 0 1.515710 5.973327 7.107561 41 1 0 1.958478 8.684674 2.413069 42 1 0 0.446207 10.817714 -0.989484 43 1 0 -1.583702 11.472973 0.358738 44 1 0 -0.939513 11.090516 4.826727 45 1 0 -0.259655 10.114527 6.140916 46 1 0 -0.479552 6.497709 3.633354 47 1 0 -2.255038 6.509369 3.635960 48 1 0 -1.366250 7.421432 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642855 4.246169 4.793264 0.000000 5 N 5.441772 3.897749 5.612005 2.845493 0.000000 6 N 5.920290 5.198726 6.221775 3.090976 1.350321 7 N 7.628563 5.352444 5.672033 4.495804 2.192064 8 N 2.556261 5.270057 7.413335 2.768832 4.376031 9 N 9.350309 12.703091 13.162341 9.025006 10.171320 10 C 7.203524 5.864355 6.203840 4.066313 2.082285 11 C 6.599081 4.043483 5.260674 3.805937 1.346386 12 C 4.088021 3.017383 5.830763 2.422731 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499595 14 C 2.847954 3.007956 5.879388 2.439124 3.847642 15 C 3.716402 3.810745 5.599404 2.959282 5.057252 16 C 1.738193 4.230792 7.163820 2.935759 4.262561 17 C 1.715142 6.339951 9.530212 4.984417 5.918970 18 C 2.543650 6.355797 8.782932 4.081287 5.337508 19 C 8.190297 11.585776 12.261009 7.989885 9.170524 20 C 3.983503 7.641123 9.482818 4.759614 6.048896 21 C 4.700519 8.731540 10.839022 6.081966 7.041958 22 C 6.074956 9.958216 11.636898 6.969669 7.953088 23 C 6.765799 10.227044 11.220427 6.775629 8.001848 24 C 6.297189 9.318514 9.916062 5.618724 7.142003 25 C 4.981781 7.998137 8.977049 4.480368 6.117905 26 C 5.265522 2.375785 3.626384 2.357952 3.023883 27 C 6.424482 3.625302 2.348207 2.647752 3.667833 28 C 7.594248 4.079387 1.343649 4.033502 4.688274 29 C 7.840135 3.617693 2.351920 4.946947 5.164055 30 C 6.926087 2.344010 3.609401 4.797782 4.726206 31 C 5.605755 1.355196 4.068102 3.686298 3.693433 32 H 7.985908 6.939499 6.856011 4.792247 3.124365 33 H 6.789737 3.441025 5.053296 4.292494 2.136650 34 H 4.112713 4.783495 5.739079 0.977009 3.225538 35 H 2.843151 2.290313 6.229222 3.356639 4.118169 36 H 2.449579 7.250172 10.609900 6.048349 6.842617 37 H 4.424841 8.740810 11.367627 6.583226 7.290755 38 H 6.772131 10.820228 12.685218 7.990769 8.800907 39 H 7.122529 9.759217 9.755854 5.806804 7.471047 40 H 4.925248 7.378632 7.967736 3.632121 5.621620 41 H 6.562394 4.514240 2.590502 2.247862 3.777796 42 H 8.873687 4.505366 2.595797 5.991066 6.133613 43 H 7.366597 2.555099 4.509434 5.767361 5.456915 44 H 4.157019 2.315205 6.148266 3.360971 2.073202 45 H 3.491428 3.841733 6.773300 2.726980 2.042217 46 H 4.211114 4.652772 5.474002 2.623817 5.181776 47 H 3.465803 4.391634 6.574595 3.942369 5.961597 48 H 4.611161 3.471374 4.882543 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434665 6.429292 0.000000 9 N 9.178110 11.261192 7.633483 0.000000 10 C 1.321678 1.358174 5.728715 9.946156 0.000000 11 C 2.204004 1.321411 5.667088 11.340693 2.086281 12 C 2.432036 3.602659 3.376792 10.053727 3.471245 13 C 3.301932 4.417508 2.973569 10.018735 4.295434 14 C 4.608446 5.901385 2.478528 10.053491 5.729356 15 C 5.741654 6.939655 3.172839 10.364797 6.787843 16 C 4.703154 6.428540 1.304543 8.894709 5.976569 17 C 6.014607 8.032212 2.306601 7.760988 7.330994 18 C 5.229352 7.360744 1.378566 6.863255 6.534632 19 C 8.242635 10.384667 6.487646 1.162970 9.095913 20 C 5.618671 7.859358 2.462813 5.393771 6.839232 21 C 6.527147 8.782905 3.732501 4.832395 7.702844 22 C 7.254038 9.505585 4.877742 3.510052 8.320564 23 C 7.185714 9.394258 5.090325 2.592351 8.158698 24 C 6.367287 8.532872 4.251915 3.511815 7.342901 25 C 5.532814 7.727689 2.870872 4.834555 6.643200 26 C 4.040207 4.387074 4.430798 11.355584 4.673310 27 C 4.418578 4.497356 5.187961 11.523992 4.802064 28 C 5.508295 5.082050 6.537529 12.838384 5.656895 29 C 6.200717 5.544837 7.212198 13.928793 6.332897 30 C 5.937975 5.451313 6.692970 13.799929 6.235289 31 C 4.926508 4.892772 5.367632 12.579615 5.455446 32 H 2.100652 2.150704 6.345856 9.643989 1.081798 33 H 3.232811 2.148434 6.164841 12.287123 3.146260 34 H 3.236936 5.018473 1.923269 8.170295 4.374837 35 H 5.085782 6.138595 3.322419 10.949544 6.146256 36 H 6.883039 8.920799 3.350368 7.716594 8.183143 37 H 6.890725 9.102522 4.073077 5.635881 8.091145 38 H 8.082451 10.314790 5.836246 3.491381 9.116790 39 H 6.632139 8.682494 4.892001 3.495051 7.487255 40 H 5.126898 7.214458 2.524153 5.648954 6.214584 41 H 4.205609 4.556744 4.930913 10.716227 4.600313 42 H 7.149747 6.273192 8.285407 14.930588 7.160707 43 H 6.734066 6.123856 7.453803 14.712529 7.004698 44 H 3.259350 3.960019 4.091307 10.986346 4.117527 45 H 2.515495 4.185657 2.765591 9.230694 3.745528 46 H 5.641780 6.968415 2.991348 9.638844 6.671277 47 H 6.638333 7.928673 3.469657 10.542120 7.746930 48 H 6.090844 6.953594 4.180230 11.327962 6.995635 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211726 4.789067 4.819100 3.915589 4.673557 18 C 6.672469 4.387704 4.272788 3.671321 4.347499 19 C 10.377999 8.975824 8.934454 8.921989 9.263421 20 C 7.387303 5.369410 5.286382 4.934339 5.478750 21 C 8.374897 6.411891 6.531469 6.147078 6.769750 22 C 9.255041 7.492887 7.598793 7.345469 7.885333 23 C 9.259131 7.685865 7.634346 7.544825 7.934190 24 C 8.374626 6.841808 6.603045 6.599906 6.872072 25 C 7.397475 5.642488 5.347178 5.237729 5.561893 26 C 3.316204 2.517891 1.524981 2.537841 2.998739 27 C 3.735577 3.585939 2.534092 3.623081 3.665552 28 C 4.403947 4.727779 3.809470 4.770808 4.657944 29 C 4.715028 5.087900 4.353908 5.125969 5.096592 30 C 4.383783 4.399082 3.851565 4.424417 4.637556 31 C 3.688584 3.113798 2.564737 3.127532 3.617182 32 H 3.130946 4.457737 5.221273 6.632458 7.638492 33 H 1.081084 2.861278 3.589968 4.875660 5.919140 34 H 4.381106 2.658089 1.923804 2.480358 3.077309 35 H 4.916026 2.739052 2.169165 1.093557 2.154789 36 H 8.130260 5.747209 5.878398 4.951789 5.672671 37 H 8.615771 6.563355 6.822466 6.313260 7.047948 38 H 10.091278 8.353761 8.560450 8.276654 8.864353 39 H 8.625420 7.299641 6.944819 7.075910 7.213843 40 H 6.849667 5.155473 4.630777 4.613400 4.789706 41 H 4.018592 3.824974 2.724823 3.863040 3.818564 42 H 5.547996 6.136044 5.437770 6.176810 6.060451 43 H 5.032408 5.080069 4.700884 5.099364 5.350145 44 H 2.725437 1.091295 2.189206 2.816843 4.227858 45 H 3.301899 1.091380 2.177689 2.730021 4.176176 46 H 6.076315 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712429 3.515193 2.172167 1.093082 48 H 5.880677 4.241902 2.830542 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767792 27 C 4.873462 7.239193 6.556106 10.533280 7.373756 28 C 6.128310 8.532101 7.909046 11.868542 8.753723 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874459 8.221716 7.968680 12.739381 9.100330 31 C 4.532892 6.859823 6.616176 11.498360 7.771876 32 H 6.759481 7.926068 7.041864 8.887217 7.135323 33 H 5.733875 7.630291 7.224158 11.294925 8.086367 34 H 2.436319 4.187177 3.172123 7.107402 3.783533 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729792 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890207 7.135931 6.276853 9.768502 6.907817 42 H 7.643535 10.058872 9.632880 13.936943 10.622503 43 H 6.519898 8.782621 8.670867 13.633831 9.877280 44 H 3.386211 5.145617 5.014316 9.892361 6.135857 45 H 2.552530 3.923290 3.538362 8.138925 4.486226 46 H 2.767250 4.799252 4.189991 8.574631 5.085818 47 H 2.690991 4.482873 4.394823 9.432148 5.580342 48 H 3.436270 5.707382 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930658 6.719315 27 C 8.705470 9.614346 9.370983 8.149453 7.063854 28 C 10.088790 10.997929 10.730241 9.486771 8.425430 29 C 10.851021 11.859845 11.718470 10.529490 9.386771 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979628 10.112093 10.194819 9.152681 7.889553 32 H 7.905859 8.355976 8.091717 7.332461 6.823982 33 H 9.102254 10.066494 10.126417 9.223692 8.166989 34 H 5.112892 6.007117 5.854243 4.737405 3.545487 35 H 6.804307 8.074510 8.404142 7.546731 6.171444 36 H 2.932484 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257018 9.051278 8.676762 7.403526 6.419219 42 H 11.928310 12.926136 12.755883 11.546297 10.425417 43 H 11.064422 12.225353 12.329757 11.281034 10.016774 44 H 7.100227 8.259286 8.573390 7.796341 6.559606 45 H 5.426204 6.528702 6.830065 6.111412 4.920034 46 H 6.442881 7.429726 7.308387 6.150477 4.920326 47 H 6.778482 7.934061 8.088425 7.122530 5.810873 48 H 7.832889 8.935626 8.935813 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645112 5.637794 6.466812 7.232414 7.238886 33 H 3.156639 3.668884 4.082652 4.086053 3.621161 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104267 36 H 7.302354 8.315331 9.603057 10.032399 9.217267 37 H 8.342477 9.148850 10.519221 11.167781 10.526096 38 H 10.060718 10.638001 12.023840 12.856388 12.392937 39 H 8.154358 8.188486 9.471600 10.606724 10.588463 40 H 5.900466 6.128602 7.467397 8.477622 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988568 4.928006 4.985128 4.051199 45 H 3.462574 4.491584 5.717452 6.140465 5.434906 46 H 3.323999 3.654299 4.734719 5.439763 5.222873 47 H 4.008388 4.727614 5.639645 5.960344 5.406270 48 H 2.666762 3.192210 3.928299 4.235705 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495146 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005975 4.958756 0.000000 35 H 2.832795 7.123841 4.789507 3.483055 0.000000 36 H 7.857475 8.728026 8.554342 5.229405 5.206397 37 H 9.148616 8.359708 9.279017 5.640857 6.817416 38 H 11.046502 9.108876 10.906914 7.030400 8.943287 39 H 9.448898 7.389596 9.498286 5.025220 8.085039 40 H 7.131756 6.464434 7.579301 2.761438 5.629921 41 H 3.369445 5.293474 4.221911 3.170553 4.522596 42 H 3.390731 8.017033 4.853250 6.933337 6.064453 43 H 2.136241 8.028696 4.130991 6.557885 4.576308 44 H 2.806425 5.154480 2.687425 3.641696 2.564505 45 H 4.106438 4.594272 3.791855 2.555326 3.019870 46 H 4.248281 7.414986 6.252140 2.655727 3.062789 47 H 4.428776 8.594210 6.840481 3.887189 2.514403 48 H 3.065554 7.890617 5.742592 3.750287 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212966 8.811207 10.096626 7.340882 5.439273 42 H 11.095207 12.250929 13.927999 11.582123 9.496002 43 H 9.728919 11.173583 13.144599 11.552263 9.241162 44 H 6.036946 7.111110 9.066899 8.311485 6.116857 45 H 4.829006 5.526256 7.347011 6.683729 4.608239 46 H 5.810311 6.879193 8.455289 6.376671 4.040564 47 H 5.373035 6.965495 8.863761 7.540651 5.153434 48 H 6.703478 8.112982 9.925168 8.087686 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473497 5.985228 4.530361 0.000000 45 H 4.567432 7.199675 6.085396 1.772527 0.000000 46 H 3.495125 6.394537 6.057682 4.767554 4.406540 47 H 4.897053 6.874104 5.985670 4.912783 4.822190 48 H 3.556637 5.132395 4.544116 4.416967 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2582620437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000008 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3641 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000087 -0.000000070 -0.000000257 2 9 0.000000175 0.000000585 0.000000237 3 9 0.000000235 0.000000891 0.000000216 4 8 0.000000085 0.000000212 -0.000000093 5 7 0.000000185 0.000000093 0.000000468 6 7 0.000000091 -0.000000187 0.000000538 7 7 0.000000185 0.000000046 0.000000829 8 7 -0.000000103 -0.000000182 -0.000000199 9 7 -0.000000451 -0.000001261 -0.000000674 10 6 0.000000105 -0.000000132 0.000000695 11 6 0.000000202 0.000000135 0.000000640 12 6 0.000000000 0.000000078 0.000000376 13 6 0.000000028 0.000000329 0.000000054 14 6 0.000000026 0.000000278 -0.000000057 15 6 0.000000044 0.000000390 -0.000000304 16 6 -0.000000023 -0.000000014 -0.000000137 17 6 -0.000000131 -0.000000385 -0.000000266 18 6 -0.000000118 -0.000000314 -0.000000386 19 6 -0.000000176 -0.000001270 -0.000000389 20 6 -0.000000202 -0.000000579 -0.000000350 21 6 -0.000000269 -0.000000775 -0.000000435 22 6 -0.000000449 -0.000000926 -0.000000423 23 6 -0.000000371 -0.000000893 -0.000000599 24 6 -0.000000235 -0.000000696 -0.000000623 25 6 -0.000000258 -0.000000501 -0.000000430 26 6 0.000000163 0.000000451 0.000000218 27 6 0.000000148 0.000000572 0.000000186 28 6 0.000000233 0.000000789 0.000000274 29 6 0.000000252 0.000000967 0.000000362 30 6 0.000000273 0.000000875 0.000000354 31 6 0.000000175 0.000000706 0.000000313 32 1 0.000000119 -0.000000280 0.000000713 33 1 0.000000240 0.000000317 0.000000730 34 1 -0.000000008 -0.000000048 -0.000000046 35 1 0.000000046 0.000000291 0.000000011 36 1 -0.000000186 -0.000000480 -0.000000374 37 1 -0.000000243 -0.000000842 -0.000000351 38 1 -0.000000337 -0.000001175 -0.000000447 39 1 -0.000000232 -0.000000685 -0.000000523 40 1 -0.000000159 -0.000000338 -0.000000401 41 1 0.000000132 0.000000451 0.000000086 42 1 0.000000327 0.000001131 0.000000411 43 1 0.000000312 0.000000980 0.000000451 44 1 0.000000196 0.000000198 0.000000429 45 1 0.000000044 -0.000000154 0.000000263 46 1 -0.000000029 0.000000354 -0.000000379 47 1 -0.000000025 0.000000443 -0.000000451 48 1 0.000000068 0.000000623 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000445 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 0.000000037 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= 2.86D-11 DEPred=-1.16D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.55812885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 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2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000012 0.000004 NO Predicted change in Energy=-3.384880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977242 6.694368 2 9 0 -2.005372 10.811612 2.790469 3 9 0 2.380427 9.362863 -0.051221 4 8 0 1.084752 8.431524 4.468645 5 7 0 1.112912 11.206994 5.095354 6 7 0 2.111533 10.935090 5.962642 7 7 0 2.702793 12.624626 4.577918 8 7 0 -0.487058 7.380676 6.491406 9 7 0 3.763378 4.203138 11.978401 10 6 0 3.037987 11.809894 5.611597 11 6 0 1.483558 12.211755 4.279370 12 6 0 -0.111174 10.438708 5.109427 13 6 0 -0.054419 9.196618 4.176824 14 6 0 -1.350911 8.340588 4.375884 15 6 0 -1.363113 7.114367 3.453557 16 6 0 -1.472201 7.893351 5.806943 17 6 0 -2.182728 7.278559 8.051753 18 6 0 -0.862548 7.032622 7.771370 19 6 0 2.980401 4.686050 11.266893 20 6 0 0.125102 6.437945 8.682745 21 6 0 -0.109190 6.369114 10.064293 22 6 0 0.820808 5.793650 10.914437 23 6 0 2.016787 5.278603 10.393131 24 6 0 2.266424 5.349699 9.015737 25 6 0 1.326846 5.924537 8.174058 26 6 0 0.065210 9.648515 2.725257 27 6 0 1.182086 9.293444 1.967005 28 6 0 1.293242 9.720937 0.652486 29 6 0 0.324970 10.502243 0.040652 30 6 0 -0.793883 10.863902 0.784493 31 6 0 -0.902677 10.436147 2.097905 32 1 0 3.987980 11.865121 6.126135 33 1 0 0.841874 12.607232 3.504397 34 1 0 0.914042 7.995898 5.326336 35 1 0 -2.211647 8.972415 4.139677 36 1 0 -2.732903 7.070624 8.958188 37 1 0 -1.018916 6.784547 10.485366 38 1 0 0.632222 5.747676 11.981605 39 1 0 3.191820 4.952216 8.612752 40 1 0 1.515714 5.973336 7.107559 41 1 0 1.958471 8.684673 2.413066 42 1 0 0.446204 10.817719 -0.989485 43 1 0 -1.583704 11.472980 0.358738 44 1 0 -0.939512 11.090520 4.826724 45 1 0 -0.259665 10.114525 6.140914 46 1 0 -0.479556 6.497708 3.633351 47 1 0 -2.255042 6.509370 3.635954 48 1 0 -1.366251 7.421434 2.404881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642856 4.246170 4.793261 0.000000 5 N 5.441771 3.897758 5.612009 2.845486 0.000000 6 N 5.920280 5.198735 6.221797 3.090978 1.350321 7 N 7.628564 5.352459 5.672032 4.495787 2.192064 8 N 2.556261 5.270060 7.413332 2.768832 4.376022 9 N 9.350310 12.703090 13.162337 9.025005 10.171297 10 C 7.203516 5.864367 6.203858 4.066306 2.082285 11 C 6.599086 4.043496 5.260663 3.805919 1.346386 12 C 4.088023 3.017385 5.830763 2.422731 1.445284 13 C 4.036469 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879387 2.439124 3.847641 15 C 3.716401 3.810749 5.599402 2.959282 5.057251 16 C 1.738193 4.230796 7.163818 2.935759 4.262557 17 C 1.715142 6.339955 9.530210 4.984418 5.918964 18 C 2.543650 6.355800 8.782930 4.081287 5.337498 19 C 8.190297 11.585776 12.261006 7.989883 9.170502 20 C 3.983503 7.641125 9.482816 4.759614 6.048881 21 C 4.700519 8.731541 10.839020 6.081966 7.041943 22 C 6.074956 9.958217 11.636896 6.969668 7.953070 23 C 6.765799 10.227044 11.220424 6.775628 8.001828 24 C 6.297189 9.318514 9.916058 5.618722 7.141981 25 C 4.981781 7.998138 8.977045 4.480366 6.117886 26 C 5.265522 2.375786 3.626384 2.357951 3.023887 27 C 6.424482 3.625302 2.348207 2.647750 3.667837 28 C 7.594248 4.079387 1.343648 4.033500 4.688279 29 C 7.840136 3.617692 2.351920 4.946945 5.164062 30 C 6.926090 2.344009 3.609401 4.797781 4.726214 31 C 5.605758 1.355196 4.068102 3.686298 3.693440 32 H 7.985896 6.939511 6.856037 4.792243 3.124365 33 H 6.789749 3.441040 5.053265 4.292470 2.136650 34 H 4.112714 4.783497 5.739077 0.977009 3.225529 35 H 2.843150 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250175 10.609899 6.048350 6.842611 37 H 4.424841 8.740811 11.367625 6.583227 7.290744 38 H 6.772131 10.820228 12.685216 7.990769 8.800890 39 H 7.122529 9.759217 9.755850 5.806802 7.471024 40 H 4.925249 7.378633 7.967732 3.632119 5.621600 41 H 6.562392 4.514240 2.590502 2.247860 3.777796 42 H 8.873689 4.505365 2.595797 5.991064 6.133621 43 H 7.366601 2.555098 4.509434 5.767361 5.456924 44 H 4.157030 2.315207 6.148263 3.360971 2.073203 45 H 3.491426 3.841732 6.773302 2.726982 2.042217 46 H 4.211111 4.652777 5.474001 2.623818 5.181773 47 H 3.465802 4.391637 6.574592 3.942369 5.961596 48 H 4.611161 3.471378 4.882539 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429276 0.000000 9 N 9.178078 11.261147 7.633483 0.000000 10 C 1.321678 1.358174 5.728697 9.946110 0.000000 11 C 2.204004 1.321411 5.667076 11.340661 2.086282 12 C 2.432036 3.602659 3.376790 10.053720 3.471245 13 C 3.301936 4.417503 2.973568 10.018733 4.295435 14 C 4.608445 5.901383 2.478528 10.053492 5.729354 15 C 5.741655 6.939649 3.172840 10.364801 6.787841 16 C 4.703145 6.428533 1.304543 8.894709 5.976560 17 C 6.014589 8.032203 2.306601 7.760989 7.330977 18 C 5.229332 7.360727 1.378566 6.863256 6.534610 19 C 8.242603 10.384625 6.487647 1.162970 9.095869 20 C 5.618645 7.859333 2.462813 5.393771 6.839202 21 C 6.527119 8.782881 3.732501 4.832395 7.702812 22 C 7.254008 9.505554 4.877742 3.510052 8.320527 23 C 7.185683 9.394219 5.090325 2.592351 8.158656 24 C 6.367257 8.532832 4.251915 3.511816 7.342860 25 C 5.532787 7.727655 2.870872 4.834555 6.643165 26 C 4.040220 4.387076 4.430797 11.355582 4.673320 27 C 4.418596 4.497354 5.187959 11.523989 4.802077 28 C 5.508315 5.082053 6.537528 12.838381 5.656913 29 C 6.200736 5.544847 7.212197 13.928791 6.332917 30 C 5.937991 5.451327 6.692971 13.799926 6.235307 31 C 4.926520 4.892782 5.367633 12.579613 5.455460 32 H 2.100652 2.150704 6.345836 9.643933 1.081798 33 H 3.232811 2.148434 6.164833 12.287096 3.146260 34 H 3.236931 5.018455 1.923269 8.170294 4.374824 35 H 5.085782 6.138601 3.322419 10.949544 6.146258 36 H 6.883019 8.920790 3.350368 7.716595 8.183124 37 H 6.890700 9.102504 4.073078 5.635881 8.091118 38 H 8.082421 10.314761 5.836246 3.491381 9.116753 39 H 6.632110 8.682448 4.892001 3.495051 7.487212 40 H 5.126874 7.214423 2.524153 5.648955 6.214550 41 H 4.205627 4.556735 4.930910 10.716224 4.600322 42 H 7.149767 6.273203 8.285407 14.930585 7.160729 43 H 6.734081 6.123874 7.453804 14.712527 7.004718 44 H 3.259348 3.960022 4.091311 10.986341 4.117526 45 H 2.515490 4.185657 2.765589 9.230689 3.745525 46 H 5.641781 6.968405 2.991349 9.638849 6.671273 47 H 6.638332 7.928668 3.469661 10.542129 7.746927 48 H 6.090848 6.953590 4.180230 11.327965 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386287 1.554270 0.000000 14 C 4.798903 2.545023 1.566302 0.000000 15 C 5.896513 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481359 17 C 7.211723 4.789067 4.819100 3.915589 4.673557 18 C 6.672458 4.387702 4.272788 3.671321 4.347500 19 C 10.377970 8.975817 8.934452 8.921990 9.263425 20 C 7.387286 5.369406 5.286381 4.934340 5.478752 21 C 8.374882 6.411887 6.531468 6.147078 6.769752 22 C 9.255021 7.492882 7.598792 7.345469 7.885336 23 C 9.259104 7.685859 7.634344 7.544826 7.934194 24 C 8.374597 6.841801 6.603043 6.599906 6.872076 25 C 7.397450 5.642482 5.347176 5.237729 5.561897 26 C 3.316199 2.517892 1.524981 2.537842 2.998739 27 C 3.735566 3.585940 2.534092 3.623080 3.665549 28 C 4.403939 4.727780 3.809470 4.770807 4.657943 29 C 4.715028 5.087901 4.353908 5.125970 5.096592 30 C 4.383789 4.399083 3.851565 4.424419 4.637558 31 C 3.688589 3.113799 2.564737 3.127534 3.617184 32 H 3.130947 4.457736 5.221275 6.632456 7.638490 33 H 1.081084 2.861279 3.589957 4.875659 5.919132 34 H 4.381089 2.658089 1.923804 2.480359 3.077309 35 H 4.916032 2.739054 2.169165 1.093557 2.154789 36 H 8.130259 5.747209 5.878398 4.951789 5.672671 37 H 8.615762 6.563353 6.822466 6.313260 7.047949 38 H 10.091260 8.353757 8.560449 8.276654 8.864355 39 H 8.625385 7.299633 6.944817 7.075911 7.213848 40 H 6.849640 5.155467 4.630775 4.613401 4.789710 41 H 4.018575 3.824975 2.724823 3.863037 3.818560 42 H 5.547997 6.136045 5.437770 6.176810 6.060451 43 H 5.032419 5.080070 4.700885 5.099367 5.350148 44 H 2.725442 1.091295 2.189207 2.816849 4.227863 45 H 3.301901 1.091380 2.177689 2.730018 4.176174 46 H 6.076306 4.224450 2.785717 2.169520 1.092367 47 H 6.848964 4.712429 3.515193 2.172167 1.093082 48 H 5.880672 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759070 10.299706 6.767791 27 C 4.873461 7.239192 6.556104 10.533277 7.373754 28 C 6.128309 8.532100 7.909044 11.868539 8.753721 29 C 6.579229 8.992132 8.556429 12.919284 9.552184 30 C 5.874461 8.221718 7.968681 12.739379 9.100330 31 C 4.532894 6.859825 6.616177 11.498358 7.771876 32 H 6.759469 7.926045 7.041837 8.887163 7.135287 33 H 5.733876 7.630296 7.224154 11.294900 8.086356 34 H 2.436320 4.187178 3.172123 7.107401 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729792 4.583559 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686794 4.593743 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643536 10.058873 9.632880 13.936941 10.622502 43 H 6.519901 8.782624 8.670869 13.633830 9.877281 44 H 3.386219 5.145624 5.014320 9.892357 6.135858 45 H 2.552527 3.923287 3.538359 8.138921 4.486222 46 H 2.767249 4.799250 4.189991 8.574636 5.085820 47 H 2.690992 4.482875 4.394826 9.432157 5.580347 48 H 3.436270 5.707382 5.404081 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038864 7.930656 6.719313 27 C 8.705468 9.614344 9.370980 8.149450 7.063851 28 C 10.088788 10.997927 10.730238 9.486768 8.425428 29 C 10.851020 11.859844 11.718467 10.529487 9.386770 30 C 10.333761 11.442484 11.463915 10.369440 9.137860 31 C 8.979628 10.112092 10.194817 9.152680 7.889552 32 H 7.905820 8.355930 8.091667 7.332413 6.823940 33 H 9.102246 10.066480 10.126395 9.223665 8.166967 34 H 5.112892 6.007117 5.854242 4.737403 3.545485 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403522 6.419215 42 H 11.928309 12.926134 12.755880 11.546294 10.425415 43 H 11.064422 12.225352 12.329756 11.281032 10.016774 44 H 7.100228 8.259286 8.573388 7.796338 6.559604 45 H 5.426200 6.528698 6.830060 6.111407 4.920029 46 H 6.442882 7.429728 7.308391 6.150481 4.920329 47 H 6.778487 7.934066 8.088433 7.122538 5.810881 48 H 7.832890 8.935627 8.935816 7.822521 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645125 5.637812 6.466836 7.232439 7.238908 33 H 3.156624 3.668856 4.082625 4.086036 3.621156 34 H 3.196446 3.611174 4.996441 5.879390 5.636559 35 H 2.764375 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217269 37 H 8.342477 9.148849 10.519220 11.167781 10.526097 38 H 10.060717 10.637999 12.023838 12.856386 12.392936 39 H 8.154356 8.188483 9.471596 10.606721 10.588461 40 H 5.900464 6.128599 7.467394 8.477620 8.320639 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928003 4.985125 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434906 46 H 3.324001 3.654299 4.734719 5.439765 5.222877 47 H 4.008387 4.727611 5.639642 5.960344 5.406272 48 H 2.666760 3.192206 3.928296 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495162 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435995 5.005963 4.958737 0.000000 35 H 2.832798 7.123843 4.789516 3.483055 0.000000 36 H 7.857477 8.728001 8.554349 5.229406 5.206396 37 H 9.148617 8.359673 9.279015 5.640858 6.817415 38 H 11.046502 9.108830 10.906903 7.030400 8.943286 39 H 9.448896 7.389546 9.498253 5.025217 8.085039 40 H 7.131755 6.464397 7.579275 2.761435 5.629922 41 H 3.369445 5.293490 4.221879 3.170550 4.522595 42 H 3.390731 8.017061 4.853234 6.933335 6.064455 43 H 2.136241 8.028718 4.130996 6.557886 4.576313 44 H 2.806423 5.154479 2.687434 3.641698 2.564513 45 H 4.106437 4.594268 3.791860 2.555329 3.019867 46 H 4.248285 7.414983 6.252126 2.655727 3.062789 47 H 4.428777 8.594207 6.840477 3.887190 2.514401 48 H 3.065556 7.890619 5.742582 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301534 4.959276 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811205 10.096624 7.340878 5.439269 42 H 11.095208 12.250929 13.927997 11.582120 9.496000 43 H 9.728922 11.173584 13.144599 11.552262 9.241162 44 H 6.036954 7.111114 9.066899 8.311480 6.116855 45 H 4.829003 5.526253 7.347007 6.683724 4.608234 46 H 5.810309 6.879193 8.455291 6.376676 4.040569 47 H 5.373037 6.965498 8.863766 7.540660 5.153443 48 H 6.703479 8.112983 9.925170 8.087689 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985225 4.530360 0.000000 45 H 4.567434 7.199675 6.085396 1.772528 0.000000 46 H 3.495123 6.394539 6.057686 4.767559 4.406539 47 H 4.897049 6.874103 5.985672 4.912789 4.822188 48 H 3.556630 5.132394 4.544119 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586775223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000004 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3108 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2863 2403. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000067 -0.000000083 -0.000000186 2 9 0.000000175 0.000000570 0.000000389 3 9 0.000000213 0.000000894 0.000000238 4 8 0.000000017 0.000000105 0.000000061 5 7 0.000000162 0.000000086 0.000000469 6 7 0.000000071 -0.000000228 0.000000544 7 7 0.000000069 0.000000084 0.000000692 8 7 -0.000000074 -0.000000138 -0.000000241 9 7 -0.000000409 -0.000001307 -0.000000632 10 6 0.000000116 -0.000000154 0.000000676 11 6 0.000000265 0.000000186 0.000000742 12 6 0.000000107 0.000000066 0.000000297 13 6 0.000000093 0.000000195 0.000000149 14 6 0.000000060 0.000000225 -0.000000104 15 6 -0.000000004 0.000000441 -0.000000322 16 6 -0.000000009 0.000000062 -0.000000213 17 6 -0.000000144 -0.000000331 -0.000000317 18 6 -0.000000174 -0.000000382 -0.000000265 19 6 -0.000000446 -0.000001075 -0.000000660 20 6 -0.000000204 -0.000000554 -0.000000380 21 6 -0.000000240 -0.000000795 -0.000000404 22 6 -0.000000235 -0.000001019 -0.000000484 23 6 -0.000000313 -0.000000952 -0.000000493 24 6 -0.000000271 -0.000000712 -0.000000422 25 6 -0.000000194 -0.000000533 -0.000000408 26 6 0.000000104 0.000000518 0.000000190 27 6 0.000000184 0.000000586 0.000000135 28 6 0.000000217 0.000000826 0.000000207 29 6 0.000000286 0.000000955 0.000000358 30 6 0.000000286 0.000000863 0.000000366 31 6 0.000000240 0.000000601 0.000000237 32 1 0.000000140 -0.000000260 0.000000745 33 1 0.000000278 0.000000302 0.000000790 34 1 -0.000000040 0.000000045 -0.000000104 35 1 0.000000066 0.000000361 -0.000000020 36 1 -0.000000187 -0.000000506 -0.000000366 37 1 -0.000000261 -0.000000826 -0.000000355 38 1 -0.000000351 -0.000001164 -0.000000493 39 1 -0.000000272 -0.000000676 -0.000000524 40 1 -0.000000165 -0.000000343 -0.000000414 41 1 0.000000107 0.000000486 0.000000094 42 1 0.000000328 0.000001132 0.000000417 43 1 0.000000303 0.000000979 0.000000457 44 1 0.000000106 0.000000165 0.000000402 45 1 0.000000029 -0.000000074 0.000000251 46 1 -0.000000013 0.000000355 -0.000000389 47 1 -0.000000018 0.000000424 -0.000000453 48 1 0.000000068 0.000000597 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001307 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000026 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= -7.46D-11 DEPred=-3.38D-12 R= 2.20D+01 Trust test= 2.20D+01 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.28097713D-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= 2.33368402D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00000 0.00000 1.26254 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 0.00000 0.00000 0.00000 0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11217 D13 0.03942 -0.00000 0.00000 -0.00000 -0.00000 0.03942 D14 -1.56874 -0.00000 0.00000 0.00000 0.00000 -1.56874 D15 2.56798 -0.00000 0.00000 0.00000 0.00000 2.56798 D16 0.52850 0.00000 0.00000 0.00000 0.00000 0.52850 D17 1.53702 0.00000 0.00000 0.00000 0.00000 1.53702 D18 -0.60945 0.00000 0.00000 0.00001 0.00001 -0.60945 D19 -2.64893 0.00000 0.00000 0.00001 0.00001 -2.64893 D20 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 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-0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.084669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694372 2 9 0 -2.005372 10.811607 2.790468 3 9 0 2.380430 9.362864 -0.051220 4 8 0 1.084755 8.431528 4.468648 5 7 0 1.112909 11.207001 5.095350 6 7 0 2.111535 10.935100 5.962635 7 7 0 2.702783 12.624641 4.577912 8 7 0 -0.487055 7.380678 6.491408 9 7 0 3.763370 4.203118 11.978398 10 6 0 3.037983 11.809909 5.611589 11 6 0 1.483549 12.211765 4.279367 12 6 0 -0.111173 10.438711 5.109425 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350907 8.340588 4.375886 15 6 0 -1.363107 7.114365 3.453562 16 6 0 -1.472198 7.893355 5.806945 17 6 0 -2.182725 7.278567 8.051757 18 6 0 -0.862546 7.032625 7.771373 19 6 0 2.980395 4.686034 11.266892 20 6 0 0.125102 6.437944 8.682746 21 6 0 -0.109188 6.369114 10.064295 22 6 0 0.820808 5.793646 10.914438 23 6 0 2.016783 5.278592 10.393131 24 6 0 2.266419 5.349687 9.015737 25 6 0 1.326843 5.924530 8.174059 26 6 0 0.065212 9.648514 2.725257 27 6 0 1.182089 9.293445 1.967006 28 6 0 1.293244 9.720936 0.652486 29 6 0 0.324970 10.502239 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987978 11.865139 6.126124 33 1 0 0.841861 12.607241 3.504396 34 1 0 0.914044 7.995902 5.326339 35 1 0 -2.211643 8.972415 4.139677 36 1 0 -2.732900 7.070634 8.958192 37 1 0 -1.018911 6.784553 10.485369 38 1 0 0.632223 5.747672 11.981606 39 1 0 3.191812 4.952199 8.612751 40 1 0 1.515710 5.973327 7.107560 41 1 0 1.958476 8.684676 2.413068 42 1 0 0.446204 10.817713 -0.989487 43 1 0 -1.583706 11.472972 0.358735 44 1 0 -0.939514 11.090521 4.826721 45 1 0 -0.259664 10.114530 6.140913 46 1 0 -0.479550 6.497708 3.633357 47 1 0 -2.255036 6.509368 3.635959 48 1 0 -1.366246 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793263 0.000000 5 N 5.441767 3.897755 5.612009 2.845488 0.000000 6 N 5.920279 5.198732 6.221791 3.090978 1.350321 7 N 7.628559 5.352455 5.672033 4.495792 2.192064 8 N 2.556261 5.270059 7.413334 2.768833 4.376027 9 N 9.350309 12.703094 13.162342 9.025009 10.171316 10 C 7.203515 5.864364 6.203854 4.066309 2.082285 11 C 6.599080 4.043493 5.260667 3.805925 1.346386 12 C 4.088019 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716403 3.810748 5.599403 2.959282 5.057252 16 C 1.738193 4.230793 7.163819 2.935759 4.262558 17 C 1.715142 6.339952 9.530211 4.984417 5.918964 18 C 2.543650 6.355799 8.782931 4.081287 5.337503 19 C 8.190297 11.585779 12.261010 7.989887 9.170520 20 C 3.983503 7.641125 9.482818 4.759615 6.048890 21 C 4.700519 8.731542 10.839022 6.081966 7.041951 22 C 6.074956 9.958218 11.636898 6.969670 7.953082 23 C 6.765799 10.227046 11.220427 6.775631 8.001843 24 C 6.297189 9.318516 9.916063 5.618727 7.141999 25 C 4.981781 7.998140 8.977049 4.480370 6.117901 26 C 5.265521 2.375785 3.626384 2.357952 3.023887 27 C 6.424481 3.625302 2.348207 2.647752 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688278 29 C 7.840135 3.617692 2.351920 4.946946 5.164061 30 C 6.926087 2.344010 3.609401 4.797782 4.726212 31 C 5.605755 1.355196 4.068102 3.686298 3.693439 32 H 7.985895 6.939508 6.856032 4.792245 3.124365 33 H 6.789741 3.441036 5.053274 4.292477 2.136650 34 H 4.112713 4.783496 5.739078 0.977009 3.225533 35 H 2.843150 2.290315 6.229222 3.356639 4.118172 36 H 2.449579 7.250172 10.609900 6.048349 6.842611 37 H 4.424841 8.740811 11.367626 6.583226 7.290748 38 H 6.772131 10.820230 12.685218 7.990770 8.800900 39 H 7.122529 9.759220 9.755855 5.806807 7.471044 40 H 4.925248 7.378635 7.967737 3.632124 5.621617 41 H 6.562393 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133619 43 H 7.366597 2.555099 4.509434 5.767361 5.456922 44 H 4.157023 2.315205 6.148263 3.360971 2.073203 45 H 3.491422 3.841731 6.773302 2.726982 2.042217 46 H 4.211114 4.652775 5.474003 2.623818 5.181775 47 H 3.465806 4.391635 6.574593 3.942369 5.961597 48 H 4.611163 3.471377 4.882540 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434657 6.429284 0.000000 9 N 9.178102 11.261177 7.633483 0.000000 10 C 1.321678 1.358174 5.728706 9.946141 0.000000 11 C 2.204004 1.321411 5.667082 11.340684 2.086282 12 C 2.432036 3.602659 3.376793 10.053731 3.471245 13 C 3.301935 4.417505 2.973570 10.018738 4.295435 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172838 10.364795 6.787843 16 C 4.703147 6.428535 1.304543 8.894709 5.976562 17 C 6.014593 8.032204 2.306601 7.760988 7.330980 18 C 5.229340 7.360734 1.378566 6.863255 6.534618 19 C 8.242626 10.384652 6.487647 1.162970 9.095898 20 C 5.618659 7.859346 2.462813 5.393771 6.839217 21 C 6.527131 8.782892 3.732501 4.832395 7.702826 22 C 7.254024 9.505571 4.877742 3.510052 8.320546 23 C 7.185704 9.394243 5.090325 2.592351 8.158682 24 C 6.367280 8.532858 4.251915 3.511815 7.342888 25 C 5.532806 7.727676 2.870872 4.834555 6.643187 26 C 4.040217 4.387076 4.430798 11.355586 4.673318 27 C 4.418592 4.497355 5.187961 11.523993 4.802074 28 C 5.508310 5.082054 6.537529 12.838385 5.656909 29 C 6.200732 5.544846 7.212198 13.928795 6.332913 30 C 5.937988 5.451324 6.692971 13.799931 6.235304 31 C 4.926517 4.892780 5.367633 12.579617 5.455457 32 H 2.100652 2.150704 6.345845 9.643969 1.081798 33 H 3.232811 2.148434 6.164837 12.287116 3.146260 34 H 3.236934 5.018461 1.923270 8.170297 4.374829 35 H 5.085782 6.138599 3.322419 10.949545 6.146257 36 H 6.883023 8.920791 3.350368 7.716594 8.183128 37 H 6.890707 9.102510 4.073077 5.635881 8.091126 38 H 8.082436 10.314776 5.836246 3.491381 9.116771 39 H 6.632135 8.682479 4.892001 3.495051 7.487244 40 H 5.126894 7.214446 2.524153 5.648955 6.214574 41 H 4.205622 4.556738 4.930912 10.716229 4.600320 42 H 7.149763 6.273202 8.285407 14.930590 7.160724 43 H 6.734078 6.123870 7.453804 14.712531 7.004713 44 H 3.259349 3.960020 4.091312 10.986351 4.117526 45 H 2.515492 4.185657 2.765593 9.230700 3.745527 46 H 5.641782 6.968410 2.991345 9.638840 6.671276 47 H 6.638333 7.928670 3.469658 10.542120 7.746928 48 H 6.090847 6.953592 4.180228 11.327959 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969471 2.523073 1.504214 2.481359 17 C 7.211722 4.789066 4.819100 3.915589 4.673557 18 C 6.672463 4.387704 4.272789 3.671321 4.347498 19 C 10.377990 8.975827 8.934456 8.921990 9.263419 20 C 7.387296 5.369412 5.286383 4.934339 5.478749 21 C 8.374890 6.411891 6.531469 6.147078 6.769749 22 C 9.255034 7.492889 7.598794 7.345469 7.885332 23 C 9.259122 7.685868 7.634348 7.544825 7.934188 24 C 8.374617 6.841811 6.603048 6.599906 6.872070 25 C 7.397467 5.642491 5.347179 5.237729 5.561891 26 C 3.316201 2.517892 1.524981 2.537841 2.998739 27 C 3.735570 3.585940 2.534092 3.623080 3.665551 28 C 4.403943 4.727779 3.809470 4.770807 4.657944 29 C 4.715029 5.087901 4.353908 5.125969 5.096592 30 C 4.383789 4.399083 3.851565 4.424418 4.637557 31 C 3.688588 3.113799 2.564737 3.127533 3.617183 32 H 3.130947 4.457736 5.221275 6.632457 7.638491 33 H 1.081084 2.861279 3.589960 4.875659 5.919134 34 H 4.381095 2.658089 1.923804 2.480358 3.077307 35 H 4.916030 2.739053 2.169165 1.093557 2.154789 36 H 8.130257 5.747208 5.878398 4.951789 5.672671 37 H 8.615765 6.563355 6.822466 6.313260 7.047947 38 H 10.091271 8.353762 8.560451 8.276654 8.864352 39 H 8.625410 7.299645 6.944822 7.075911 7.213840 40 H 6.849658 5.155477 4.630779 4.613400 4.789703 41 H 4.018580 3.824974 2.724823 3.863039 3.818563 42 H 5.547998 6.136044 5.437770 6.176810 6.060451 43 H 5.032417 5.080069 4.700885 5.099365 5.350147 44 H 2.725440 1.091295 2.189206 2.816847 4.227861 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076310 4.224450 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299710 6.767793 27 C 4.873462 7.239192 6.556106 10.533281 7.373756 28 C 6.128309 8.532100 7.909046 11.868543 8.753723 29 C 6.579228 8.992131 8.556429 12.919288 9.552186 30 C 5.874460 8.221716 7.968681 12.739383 9.100331 31 C 4.532893 6.859823 6.616177 11.498362 7.771877 32 H 6.759472 7.926050 7.041847 8.887196 7.135304 33 H 5.733875 7.630293 7.224156 11.294918 8.086363 34 H 2.436319 4.187177 3.172124 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940127 37 H 4.829343 2.742440 2.729792 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768503 6.907817 42 H 7.643535 10.058872 9.632880 13.936945 10.622503 43 H 6.519899 8.782622 8.670868 13.633834 9.877282 44 H 3.386216 5.145621 5.014321 9.892367 6.135862 45 H 2.552527 3.923286 3.538362 8.138931 4.486228 46 H 2.767249 4.799250 4.189988 8.574628 5.085815 47 H 2.690992 4.482875 4.394824 9.432148 5.580342 48 H 3.436270 5.707382 5.404080 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082599 9.038868 7.930660 6.719316 27 C 8.705469 9.614346 9.370984 8.149454 7.063855 28 C 10.088789 10.997930 10.730242 9.486772 8.425431 29 C 10.851021 11.859846 11.718471 10.529491 9.386772 30 C 10.333762 11.442486 11.463918 10.369444 9.137863 31 C 8.979629 10.112094 10.194820 9.152684 7.889555 32 H 7.905836 8.355952 8.091696 7.332444 6.823966 33 H 9.102252 10.066490 10.126411 9.223683 8.166981 34 H 5.112892 6.007118 5.854245 4.737407 3.545489 35 H 6.804307 8.074510 8.404142 7.546732 6.171444 36 H 2.932483 4.252815 5.275410 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051278 8.676763 7.403527 6.419220 42 H 11.928310 12.926136 12.755883 11.546298 10.425418 43 H 11.064423 12.225354 12.329759 11.281035 10.016775 44 H 7.100232 8.259292 8.573396 7.796347 6.559611 45 H 5.426205 6.528705 6.830070 6.111418 4.920039 46 H 6.442877 7.429722 7.308384 6.150473 4.920322 47 H 6.778483 7.934061 8.088425 7.122529 5.810873 48 H 7.832887 8.935624 8.935810 7.822514 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645123 5.637808 6.466831 7.232434 7.238903 33 H 3.156629 3.668864 4.082633 4.086042 3.621159 34 H 3.196447 3.611175 4.996443 5.879391 5.636559 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302354 8.315330 9.603056 10.032399 9.217267 37 H 8.342477 9.148850 10.519220 11.167781 10.526097 38 H 10.060719 10.638002 12.023840 12.856388 12.392938 39 H 8.154361 8.188488 9.471602 10.606726 10.588465 40 H 5.900468 6.128603 7.467398 8.477624 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928003 4.985125 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324002 3.654301 4.734721 5.439766 5.222877 47 H 4.008387 4.727613 5.639643 5.960344 5.406270 48 H 2.666761 3.192207 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495158 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005968 4.958743 0.000000 35 H 2.832796 7.123842 4.789513 3.483054 0.000000 36 H 7.857475 8.728006 8.554345 5.229405 5.206396 37 H 9.148617 8.359683 9.279016 5.640857 6.817416 38 H 11.046504 9.108850 10.906911 7.030401 8.943288 39 H 9.448901 7.389583 9.498275 5.025223 8.085040 40 H 7.131758 6.464423 7.579292 2.761441 5.629921 41 H 3.369445 5.293487 4.221888 3.170551 4.522595 42 H 3.390731 8.017055 4.853240 6.933336 6.064454 43 H 2.136240 8.028713 4.130996 6.557886 4.576310 44 H 2.806423 5.154479 2.687430 3.641697 2.564511 45 H 4.106437 4.594269 3.791858 2.555329 3.019867 46 H 4.248285 7.414985 6.252131 2.655726 3.062789 47 H 4.428776 8.594209 6.840478 3.887189 2.514401 48 H 3.065555 7.890619 5.742586 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212965 8.811206 10.096626 7.340884 5.439275 42 H 11.095207 12.250929 13.927999 11.582124 9.496003 43 H 9.728920 11.173584 13.144601 11.552266 9.241164 44 H 6.036951 7.111115 9.066905 8.311491 6.116863 45 H 4.829002 5.526255 7.347013 6.683737 4.608244 46 H 5.810309 6.879190 8.455286 6.376666 4.040560 47 H 5.373037 6.965497 8.863761 7.540649 5.153433 48 H 6.703479 8.112982 9.925166 8.087682 5.702440 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985225 4.530359 0.000000 45 H 4.567434 7.199675 6.085395 1.772528 0.000000 46 H 3.495126 6.394540 6.057686 4.767558 4.406539 47 H 4.897052 6.874103 5.985670 4.912787 4.822188 48 H 3.556632 5.132394 4.544118 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583415591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000007 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000214 2 9 0.000000173 0.000000586 0.000000301 3 9 0.000000216 0.000000890 0.000000238 4 8 0.000000036 0.000000169 -0.000000017 5 7 0.000000038 0.000000275 0.000000249 6 7 0.000000223 -0.000000299 0.000000749 7 7 -0.000000141 -0.000000026 0.000000666 8 7 -0.000000018 -0.000000185 -0.000000216 9 7 -0.000000417 -0.000001280 -0.000000643 10 6 0.000000190 -0.000000123 0.000000716 11 6 0.000000419 0.000000269 0.000000658 12 6 0.000000003 0.000000020 0.000000304 13 6 0.000000088 0.000000201 0.000000117 14 6 0.000000035 0.000000280 -0.000000088 15 6 0.000000018 0.000000429 -0.000000283 16 6 -0.000000171 0.000000020 -0.000000238 17 6 -0.000000142 -0.000000362 -0.000000350 18 6 -0.000000162 -0.000000367 -0.000000214 19 6 -0.000000306 -0.000001183 -0.000000526 20 6 -0.000000207 -0.000000552 -0.000000402 21 6 -0.000000267 -0.000000804 -0.000000405 22 6 -0.000000337 -0.000000971 -0.000000450 23 6 -0.000000336 -0.000000917 -0.000000535 24 6 -0.000000250 -0.000000708 -0.000000514 25 6 -0.000000224 -0.000000504 -0.000000425 26 6 0.000000157 0.000000496 0.000000214 27 6 0.000000183 0.000000560 0.000000155 28 6 0.000000231 0.000000816 0.000000212 29 6 0.000000272 0.000000953 0.000000377 30 6 0.000000273 0.000000872 0.000000375 31 6 0.000000179 0.000000687 0.000000245 32 1 0.000000129 -0.000000283 0.000000741 33 1 0.000000290 0.000000262 0.000000824 34 1 0.000000004 -0.000000015 -0.000000079 35 1 0.000000068 0.000000334 -0.000000005 36 1 -0.000000183 -0.000000480 -0.000000373 37 1 -0.000000252 -0.000000835 -0.000000355 38 1 -0.000000351 -0.000001165 -0.000000472 39 1 -0.000000248 -0.000000671 -0.000000529 40 1 -0.000000159 -0.000000335 -0.000000416 41 1 0.000000118 0.000000457 0.000000099 42 1 0.000000328 0.000001134 0.000000418 43 1 0.000000315 0.000000979 0.000000457 44 1 0.000000141 0.000000176 0.000000425 45 1 0.000000050 -0.000000105 0.000000304 46 1 -0.000000015 0.000000357 -0.000000385 47 1 -0.000000018 0.000000432 -0.000000449 48 1 0.000000064 0.000000621 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000446 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 0.000000037 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= 2.59D-11 DEPred=-1.08D-12 R=-2.39D+01 Trust test=-2.39D+01 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.23503450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 -0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 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 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.532150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964433 7.977241 6.694369 2 9 0 -2.005372 10.811614 2.790470 3 9 0 2.380425 9.362861 -0.051221 4 8 0 1.084752 8.431525 4.468646 5 7 0 1.112913 11.206995 5.095353 6 7 0 2.111532 10.935095 5.962645 7 7 0 2.702797 12.624622 4.577911 8 7 0 -0.487058 7.380678 6.491407 9 7 0 3.763379 4.203138 11.978400 10 6 0 3.037987 11.809897 5.611597 11 6 0 1.483562 12.211751 4.279363 12 6 0 -0.111173 10.438709 5.109427 13 6 0 -0.054419 9.196619 4.176825 14 6 0 -1.350911 8.340589 4.375885 15 6 0 -1.363114 7.114368 3.453559 16 6 0 -1.472202 7.893353 5.806944 17 6 0 -2.182729 7.278558 8.051754 18 6 0 -0.862549 7.032622 7.771371 19 6 0 2.980401 4.686050 11.266893 20 6 0 0.125101 6.437945 8.682745 21 6 0 -0.109193 6.369107 10.064292 22 6 0 0.820805 5.793644 10.914436 23 6 0 2.016787 5.278603 10.393131 24 6 0 2.266427 5.349705 9.015738 25 6 0 1.326848 5.924543 8.174059 26 6 0 0.065209 9.648515 2.725258 27 6 0 1.182085 9.293443 1.967005 28 6 0 1.293241 9.720935 0.652486 29 6 0 0.324970 10.502242 0.040652 30 6 0 -0.793883 10.863903 0.784494 31 6 0 -0.902677 10.436148 2.097906 32 1 0 3.987980 11.865126 6.126136 33 1 0 0.841880 12.607223 3.504386 34 1 0 0.914041 7.995899 5.326337 35 1 0 -2.211647 8.972418 4.139678 36 1 0 -2.732905 7.070621 8.958187 37 1 0 -1.018921 6.784536 10.485365 38 1 0 0.632218 5.747664 11.981604 39 1 0 3.191825 4.952227 8.612754 40 1 0 1.515718 5.973346 7.107561 41 1 0 1.958470 8.684671 2.413066 42 1 0 0.446204 10.817718 -0.989485 43 1 0 -1.583703 11.472981 0.358739 44 1 0 -0.939512 11.090522 4.826724 45 1 0 -0.259664 10.114528 6.140914 46 1 0 -0.479558 6.497710 3.633352 47 1 0 -2.255043 6.509372 3.635956 48 1 0 -1.366253 7.421436 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642856 4.246170 4.793262 0.000000 5 N 5.441774 3.897757 5.612009 2.845485 0.000000 6 N 5.920282 5.198734 6.221801 3.090983 1.350321 7 N 7.628567 5.352457 5.672026 4.495784 2.192064 8 N 2.556261 5.270060 7.413332 2.768832 4.376023 9 N 9.350310 12.703090 13.162336 9.025004 10.171299 10 C 7.203520 5.864366 6.203860 4.066308 2.082285 11 C 6.599090 4.043494 5.260656 3.805915 1.346386 12 C 4.088026 3.017384 5.830763 2.422731 1.445284 13 C 4.036470 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879386 2.439124 3.847641 15 C 3.716399 3.810749 5.599401 2.959282 5.057251 16 C 1.738193 4.230796 7.163818 2.935759 4.262558 17 C 1.715142 6.339956 9.530210 4.984418 5.918968 18 C 2.543650 6.355801 8.782929 4.081287 5.337501 19 C 8.190297 11.585776 12.261005 7.989883 9.170504 20 C 3.983503 7.641126 9.482815 4.759614 6.048884 21 C 4.700519 8.731544 10.839021 6.081968 7.041950 22 C 6.074956 9.958219 11.636897 6.969670 7.953077 23 C 6.765800 10.227044 11.220423 6.775628 8.001830 24 C 6.297190 9.318512 9.916056 5.618720 7.141979 25 C 4.981782 7.998136 8.977043 4.480364 6.117884 26 C 5.265523 2.375786 3.626384 2.357951 3.023887 27 C 6.424482 3.625302 2.348207 2.647751 3.667837 28 C 7.594248 4.079387 1.343648 4.033500 4.688279 29 C 7.840137 3.617692 2.351920 4.946945 5.164061 30 C 6.926090 2.344010 3.609401 4.797782 4.726213 31 C 5.605759 1.355196 4.068102 3.686298 3.693439 32 H 7.985899 6.939511 6.856042 4.792246 3.124366 33 H 6.789753 3.441037 5.053252 4.292463 2.136650 34 H 4.112714 4.783497 5.739077 0.977009 3.225530 35 H 2.843151 2.290318 6.229222 3.356639 4.118172 36 H 2.449579 7.250177 10.609899 6.048350 6.842616 37 H 4.424841 8.740816 11.367628 6.583231 7.290754 38 H 6.772131 10.820231 12.685218 7.990771 8.800898 39 H 7.122529 9.759214 9.755846 5.806798 7.471018 40 H 4.925249 7.378630 7.967728 3.632113 5.621594 41 H 6.562392 4.514240 2.590502 2.247860 3.777797 42 H 8.873689 4.505365 2.595797 5.991064 6.133619 43 H 7.366602 2.555098 4.509434 5.767361 5.456922 44 H 4.157033 2.315206 6.148264 3.360971 2.073203 45 H 3.491430 3.841732 6.773302 2.726982 2.042217 46 H 4.211110 4.652776 5.474000 2.623819 5.181774 47 H 3.465799 4.391636 6.574591 3.942370 5.961596 48 H 4.611159 3.471377 4.882538 3.359587 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434652 6.429276 0.000000 9 N 9.178080 11.261148 7.633483 0.000000 10 C 1.321678 1.358174 5.728699 9.946113 0.000000 11 C 2.204004 1.321411 5.667076 11.340662 2.086282 12 C 2.432036 3.602659 3.376791 10.053720 3.471245 13 C 3.301939 4.417501 2.973568 10.018733 4.295436 14 C 4.608447 5.901381 2.478528 10.053491 5.729355 15 C 5.741658 6.939647 3.172840 10.364801 6.787843 16 C 4.703147 6.428534 1.304543 8.894709 5.976561 17 C 6.014592 8.032207 2.306601 7.760989 7.330981 18 C 5.229335 7.360730 1.378566 6.863256 6.534613 19 C 8.242605 10.384627 6.487647 1.162970 9.095872 20 C 5.618649 7.859335 2.462813 5.393771 6.839205 21 C 6.527127 8.782889 3.732502 4.832395 7.702820 22 C 7.254015 9.505562 4.877742 3.510052 8.320535 23 C 7.185686 9.394221 5.090325 2.592351 8.158659 24 C 6.367256 8.532828 4.251914 3.511816 7.342858 25 C 5.532786 7.727650 2.870872 4.834555 6.643162 26 C 4.040223 4.387073 4.430797 11.355581 4.673321 27 C 4.418601 4.497349 5.187959 11.523988 4.802079 28 C 5.508319 5.082048 6.537528 12.838380 5.656914 29 C 6.200739 5.544842 7.212197 13.928790 6.332918 30 C 5.937993 5.451323 6.692971 13.799926 6.235307 31 C 4.926522 4.892779 5.367633 12.579613 5.455460 32 H 2.100652 2.150705 6.345838 9.643936 1.081798 33 H 3.232811 2.148434 6.164831 12.287095 3.146260 34 H 3.236935 5.018453 1.923269 8.170294 4.374826 35 H 5.085783 6.138599 3.322419 10.949544 6.146258 36 H 6.883023 8.920796 3.350368 7.716596 8.183129 37 H 6.890710 9.102517 4.073078 5.635881 8.091130 38 H 8.082430 10.314772 5.836246 3.491381 9.116764 39 H 6.632105 8.682440 4.892000 3.495051 7.487206 40 H 5.126868 7.214413 2.524152 5.648955 6.214542 41 H 4.205633 4.556731 4.930909 10.716223 4.600325 42 H 7.149770 6.273198 8.285407 14.930584 7.160729 43 H 6.734082 6.123870 7.453804 14.712527 7.004717 44 H 3.259347 3.960023 4.091311 10.986342 4.117526 45 H 2.515488 4.185657 2.765590 9.230690 3.745525 46 H 5.641786 6.968403 2.991349 9.638849 6.671275 47 H 6.638335 7.928666 3.469661 10.542130 7.746928 48 H 6.090851 6.953587 4.180230 11.327965 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386285 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969473 2.523073 1.504214 2.481358 17 C 7.211728 4.789070 4.819101 3.915589 4.673556 18 C 6.672461 4.387704 4.272788 3.671321 4.347500 19 C 10.377971 8.975818 8.934452 8.921990 9.263425 20 C 7.387288 5.369408 5.286381 4.934340 5.478752 21 C 8.374889 6.411892 6.531470 6.147079 6.769751 22 C 9.255028 7.492887 7.598793 7.345470 7.885335 23 C 9.259105 7.685860 7.634344 7.544826 7.934194 24 C 8.374593 6.841799 6.603041 6.599905 6.872077 25 C 7.397446 5.642480 5.347173 5.237728 5.561898 26 C 3.316195 2.517892 1.524981 2.537841 2.998738 27 C 3.735560 3.585940 2.534092 3.623079 3.665549 28 C 4.403933 4.727780 3.809470 4.770807 4.657942 29 C 4.715021 5.087900 4.353908 5.125970 5.096592 30 C 4.383784 4.399083 3.851565 4.424419 4.637558 31 C 3.688585 3.113799 2.564737 3.127534 3.617184 32 H 3.130947 4.457737 5.221277 6.632457 7.638493 33 H 1.081084 2.861279 3.589951 4.875655 5.919125 34 H 4.381086 2.658089 1.923804 2.480358 3.077309 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130264 5.747212 5.878399 4.951789 5.672669 37 H 8.615773 6.563361 6.822470 6.313261 7.047947 38 H 10.091269 8.353763 8.560452 8.276654 8.864354 39 H 8.625377 7.299629 6.944813 7.075910 7.213849 40 H 6.849630 5.155461 4.630770 4.613399 4.789712 41 H 4.018569 3.824975 2.724823 3.863037 3.818559 42 H 5.547990 6.136044 5.437770 6.176810 6.060451 43 H 5.032414 5.080069 4.700885 5.099367 5.350148 44 H 2.725444 1.091295 2.189207 2.816848 4.227862 45 H 3.301902 1.091380 2.177689 2.730019 4.176175 46 H 6.076302 4.224451 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299705 6.767792 27 C 4.873461 7.239192 6.556104 10.533277 7.373754 28 C 6.128309 8.532100 7.909045 11.868539 8.753721 29 C 6.579229 8.992132 8.556429 12.919283 9.552185 30 C 5.874461 8.221719 7.968682 12.739379 9.100330 31 C 4.532894 6.859826 6.616178 11.498358 7.771876 32 H 6.759471 7.926049 7.041841 8.887166 7.135291 33 H 5.733875 7.630301 7.224155 11.294900 8.086357 34 H 2.436320 4.187178 3.172123 7.107401 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829344 2.742439 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034054 2.686795 4.593742 2.151946 41 H 4.890204 7.135929 6.276850 9.768498 6.907814 42 H 7.643536 10.058873 9.632880 13.936940 10.622502 43 H 6.519902 8.782625 8.670869 13.633830 9.877282 44 H 3.386219 5.145627 5.014322 9.892358 6.135860 45 H 2.552529 3.923291 3.538362 8.138922 4.486224 46 H 2.767249 4.799249 4.189990 8.574636 5.085819 47 H 2.690991 4.482872 4.394826 9.432157 5.580347 48 H 3.436270 5.707381 5.404081 10.242605 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082599 9.038864 7.930654 6.719311 27 C 8.705470 9.614345 9.370980 8.149448 7.063849 28 C 10.088790 10.997929 10.730238 9.486766 8.425425 29 C 10.851022 11.859845 11.718467 10.529485 9.386767 30 C 10.333763 11.442486 11.463915 10.369438 9.137858 31 C 8.979630 10.112094 10.194817 9.152678 7.889550 32 H 7.905828 8.355938 8.091671 7.332411 6.823939 33 H 9.102253 10.066486 10.126396 9.223660 8.166961 34 H 5.112894 6.007118 5.854242 4.737401 3.545483 35 H 6.804307 8.074510 8.404141 7.546731 6.171443 36 H 2.932483 4.252815 5.275412 5.287550 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051276 8.676758 7.403520 6.419213 42 H 11.928311 12.926135 12.755880 11.546292 10.425413 43 H 11.064425 12.225354 12.329756 11.281031 10.016772 44 H 7.100233 8.259290 8.573389 7.796336 6.559602 45 H 5.426206 6.528703 6.830062 6.111406 4.920027 46 H 6.442881 7.429727 7.308391 6.150482 4.920330 47 H 6.778485 7.934065 8.088433 7.122540 5.810882 48 H 7.832889 8.935627 8.935816 7.822521 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645128 5.637816 6.466840 7.232441 7.238909 33 H 3.156614 3.668845 4.082612 4.086024 3.621147 34 H 3.196446 3.611174 4.996442 5.879390 5.636559 35 H 2.764375 4.042398 5.000503 5.057351 4.104271 36 H 7.302355 8.315330 9.603056 10.032400 9.217269 37 H 8.342481 9.148853 10.519223 11.167785 10.526100 38 H 10.060719 10.638002 12.023841 12.856389 12.392939 39 H 8.154352 8.188479 9.471592 10.606717 10.588458 40 H 5.900459 6.128594 7.467390 8.477616 8.320636 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988566 4.928003 4.985125 4.051196 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324001 3.654298 4.734719 5.439764 5.222876 47 H 4.008387 4.727611 5.639641 5.960343 5.406271 48 H 2.666760 3.192205 3.928295 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495163 0.000000 33 H 3.120134 4.161997 0.000000 34 H 4.435995 5.005966 4.958732 0.000000 35 H 2.832798 7.123843 4.789513 3.483055 0.000000 36 H 7.857478 8.728005 8.554355 5.229406 5.206396 37 H 9.148621 8.359685 9.279027 5.640861 6.817416 38 H 11.046505 9.108841 10.906912 7.030402 8.943287 39 H 9.448893 7.389540 9.498243 5.025214 8.085038 40 H 7.131751 6.464390 7.579264 2.761429 5.629920 41 H 3.369445 5.293495 4.221868 3.170550 4.522595 42 H 3.390731 8.017063 4.853222 6.933336 6.064455 43 H 2.136240 8.028718 4.130988 6.557886 4.576313 44 H 2.806423 5.154479 2.687437 3.641698 2.564513 45 H 4.106437 4.594267 3.791861 2.555329 3.019867 46 H 4.248284 7.414987 6.252119 2.655728 3.062789 47 H 4.428777 8.594210 6.840471 3.887191 2.514401 48 H 3.065555 7.890622 5.742574 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301535 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811208 10.096626 7.340874 5.439264 42 H 11.095208 12.250932 13.928000 11.582116 9.495996 43 H 9.728923 11.173588 13.144602 11.552259 9.241158 44 H 6.036957 7.111121 9.066905 8.311476 6.116850 45 H 4.829007 5.526262 7.347013 6.683720 4.608228 46 H 5.810308 6.879191 8.455290 6.376677 4.040571 47 H 5.373034 6.965495 8.863764 7.540663 5.153446 48 H 6.703477 8.112982 9.925169 8.087690 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985225 4.530359 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495122 6.394539 6.057686 4.767559 4.406540 47 H 4.897048 6.874102 5.985672 4.912788 4.822189 48 H 3.556630 5.132394 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586593672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000003 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2254 201. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000112 -0.000000066 -0.000000184 2 9 0.000000200 0.000000550 0.000000339 3 9 0.000000259 0.000000886 0.000000201 4 8 0.000000020 0.000000127 0.000000038 5 7 0.000000070 -0.000000305 0.000000781 6 7 -0.000000014 0.000000045 0.000000215 7 7 0.000000627 0.000000178 0.000000966 8 7 -0.000000158 -0.000000097 -0.000000283 9 7 -0.000000408 -0.000001306 -0.000000631 10 6 0.000000049 -0.000000183 0.000000639 11 6 0.000000037 0.000000016 0.000000798 12 6 0.000000225 0.000000124 0.000000317 13 6 0.000000072 0.000000325 0.000000106 14 6 0.000000034 0.000000235 -0.000000087 15 6 0.000000001 0.000000422 -0.000000337 16 6 0.000000112 -0.000000028 -0.000000104 17 6 -0.000000151 -0.000000333 -0.000000312 18 6 -0.000000147 -0.000000363 -0.000000360 19 6 -0.000000426 -0.000001092 -0.000000641 20 6 -0.000000199 -0.000000555 -0.000000348 21 6 -0.000000249 -0.000000783 -0.000000403 22 6 -0.000000279 -0.000000993 -0.000000471 23 6 -0.000000304 -0.000000959 -0.000000470 24 6 -0.000000271 -0.000000705 -0.000000497 25 6 -0.000000173 -0.000000542 -0.000000427 26 6 0.000000137 0.000000488 0.000000149 27 6 0.000000125 0.000000603 0.000000184 28 6 0.000000213 0.000000805 0.000000280 29 6 0.000000292 0.000000957 0.000000312 30 6 0.000000246 0.000000876 0.000000379 31 6 0.000000241 0.000000598 0.000000340 32 1 0.000000075 -0.000000253 0.000000688 33 1 0.000000141 0.000000416 0.000000602 34 1 -0.000000040 0.000000009 -0.000000062 35 1 0.000000078 0.000000345 -0.000000022 36 1 -0.000000185 -0.000000503 -0.000000353 37 1 -0.000000252 -0.000000827 -0.000000359 38 1 -0.000000351 -0.000001161 -0.000000489 39 1 -0.000000277 -0.000000681 -0.000000522 40 1 -0.000000175 -0.000000348 -0.000000391 41 1 0.000000111 0.000000490 0.000000079 42 1 0.000000331 0.000001138 0.000000394 43 1 0.000000292 0.000000985 0.000000445 44 1 0.000000121 0.000000159 0.000000392 45 1 0.000000032 -0.000000069 0.000000203 46 1 -0.000000020 0.000000357 -0.000000390 47 1 -0.000000016 0.000000424 -0.000000453 48 1 0.000000066 0.000000595 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000044 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= 7.32D-11 DEPred=-2.53D-12 R=-2.89D+01 Trust test=-2.89D+01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.66300710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 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D84 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11620 -0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 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-0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.985990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977250 6.694371 2 9 0 -2.005374 10.811606 2.790466 3 9 0 2.380430 9.362866 -0.051220 4 8 0 1.084755 8.431529 4.468648 5 7 0 1.112908 11.206999 5.095353 6 7 0 2.111530 10.935098 5.962642 7 7 0 2.702787 12.624635 4.577918 8 7 0 -0.487056 7.380677 6.491407 9 7 0 3.763372 4.203121 11.978397 10 6 0 3.037982 11.809904 5.611597 11 6 0 1.483553 12.211762 4.279369 12 6 0 -0.111176 10.438711 5.109424 13 6 0 -0.054418 9.196620 4.176824 14 6 0 -1.350908 8.340588 4.375885 15 6 0 -1.363107 7.114365 3.453560 16 6 0 -1.472199 7.893354 5.806944 17 6 0 -2.182725 7.278567 8.051757 18 6 0 -0.862546 7.032625 7.771372 19 6 0 2.980397 4.686037 11.266890 20 6 0 0.125103 6.437945 8.682745 21 6 0 -0.109186 6.369119 10.064294 22 6 0 0.820811 5.793652 10.914437 23 6 0 2.016785 5.278595 10.393130 24 6 0 2.266419 5.349685 9.015735 25 6 0 1.326842 5.924527 8.174057 26 6 0 0.065211 9.648515 2.725257 27 6 0 1.182089 9.293446 1.967006 28 6 0 1.293244 9.720937 0.652486 29 6 0 0.324970 10.502239 0.040650 30 6 0 -0.793884 10.863896 0.784490 31 6 0 -0.902678 10.436143 2.097903 32 1 0 3.987974 11.865134 6.126136 33 1 0 0.841869 12.607237 3.504395 34 1 0 0.914043 7.995903 5.326339 35 1 0 -2.211645 8.972414 4.139676 36 1 0 -2.732900 7.070634 8.958191 37 1 0 -1.018907 6.784560 10.485369 38 1 0 0.632228 5.747681 11.981606 39 1 0 3.191811 4.952194 8.612749 40 1 0 1.515707 5.973322 7.107557 41 1 0 1.958476 8.684678 2.413068 42 1 0 0.446204 10.817714 -0.989487 43 1 0 -1.583707 11.472971 0.358734 44 1 0 -0.939514 11.090522 4.826718 45 1 0 -0.259669 10.114531 6.140912 46 1 0 -0.479550 6.497708 3.633355 47 1 0 -2.255036 6.509367 3.635958 48 1 0 -1.366246 7.421430 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441765 3.897758 5.612010 2.845486 0.000000 6 N 5.920274 5.198735 6.221797 3.090978 1.350321 7 N 7.628558 5.352461 5.672034 4.495788 2.192064 8 N 2.556261 5.270059 7.413334 2.768832 4.376025 9 N 9.350309 12.703093 13.162340 9.025007 10.171311 10 C 7.203510 5.864368 6.203860 4.066307 2.082285 11 C 6.599081 4.043498 5.260665 3.805920 1.346386 12 C 4.088019 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879388 2.439124 3.847641 15 C 3.716404 3.810747 5.599403 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262556 17 C 1.715142 6.339952 9.530211 4.984417 5.918961 18 C 2.543650 6.355798 8.782931 4.081287 5.337499 19 C 8.190297 11.585779 12.261008 7.989886 9.170515 20 C 3.983503 7.641125 9.482817 4.759614 6.048886 21 C 4.700519 8.731540 10.839019 6.081964 7.041944 22 C 6.074956 9.958217 11.636896 6.969667 7.953075 23 C 6.765799 10.227046 11.220426 6.775630 8.001838 24 C 6.297189 9.318517 9.916062 5.618727 7.141996 25 C 4.981781 7.998140 8.977049 4.480370 6.117900 26 C 5.265521 2.375785 3.626384 2.357952 3.023888 27 C 6.424482 3.625302 2.348207 2.647752 3.667837 28 C 7.594248 4.079387 1.343648 4.033501 4.688280 29 C 7.840135 3.617692 2.351920 4.946946 5.164063 30 C 6.926087 2.344010 3.609401 4.797782 4.726215 31 C 5.605755 1.355196 4.068102 3.686298 3.693441 32 H 7.985889 6.939513 6.856039 4.792243 3.124366 33 H 6.789744 3.441043 5.053267 4.292472 2.136650 34 H 4.112712 4.783496 5.739078 0.977009 3.225530 35 H 2.843150 2.290315 6.229223 3.356639 4.118172 36 H 2.449580 7.250173 10.609900 6.048349 6.842608 37 H 4.424841 8.740809 11.367623 6.583223 7.290739 38 H 6.772131 10.820228 12.685215 7.990767 8.800892 39 H 7.122529 9.759222 9.755856 5.806809 7.471044 40 H 4.925248 7.378637 7.967738 3.632127 5.621618 41 H 6.562393 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133622 43 H 7.366597 2.555099 4.509434 5.767361 5.456925 44 H 4.157026 2.315204 6.148261 3.360971 2.073203 45 H 3.491419 3.841729 6.773302 2.726983 2.042217 46 H 4.211114 4.652775 5.474004 2.623819 5.181774 47 H 3.465806 4.391634 6.574594 3.942370 5.961596 48 H 4.611163 3.471376 4.882540 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434653 6.429280 0.000000 9 N 9.178094 11.261165 7.633483 0.000000 10 C 1.321678 1.358174 5.728700 9.946129 0.000000 11 C 2.204004 1.321411 5.667079 11.340676 2.086281 12 C 2.432036 3.602659 3.376793 10.053730 3.471245 13 C 3.301936 4.417504 2.973569 10.018737 4.295435 14 C 4.608444 5.901383 2.478528 10.053491 5.729354 15 C 5.741654 6.939651 3.172838 10.364795 6.787842 16 C 4.703143 6.428533 1.304543 8.894709 5.976559 17 C 6.014586 8.032200 2.306602 7.760988 7.330973 18 C 5.229333 7.360729 1.378566 6.863255 6.534611 19 C 8.242618 10.384641 6.487647 1.162970 9.095886 20 C 5.618651 7.859338 2.462813 5.393771 6.839207 21 C 6.527120 8.782881 3.732501 4.832395 7.702812 22 C 7.254013 9.505559 4.877742 3.510052 8.320532 23 C 7.185696 9.394232 5.090325 2.592351 8.158670 24 C 6.367276 8.532851 4.251915 3.511815 7.342880 25 C 5.532803 7.727670 2.870873 4.834555 6.643181 26 C 4.040220 4.387078 4.430798 11.355585 4.673321 27 C 4.418596 4.497355 5.187960 11.523992 4.802078 28 C 5.508315 5.082056 6.537529 12.838383 5.656914 29 C 6.200738 5.544851 7.212198 13.928794 6.332920 30 C 5.937992 5.451330 6.692970 13.799930 6.235310 31 C 4.926521 4.892785 5.367633 12.579616 5.455462 32 H 2.100652 2.150704 6.345838 9.643954 1.081798 33 H 3.232811 2.148434 6.164836 12.287109 3.146260 34 H 3.236931 5.018456 1.923269 8.170297 4.374825 35 H 5.085781 6.138601 3.322419 10.949545 6.146257 36 H 6.883015 8.920786 3.350368 7.716594 8.183120 37 H 6.890693 9.102498 4.073077 5.635881 8.091111 38 H 8.082423 10.314762 5.836245 3.491381 9.116755 39 H 6.632134 8.682474 4.892002 3.495051 7.487240 40 H 5.126895 7.214444 2.524153 5.648955 6.214572 41 H 4.205626 4.556735 4.930912 10.716227 4.600322 42 H 7.149769 6.273207 8.285407 14.930588 7.160731 43 H 6.734083 6.123878 7.453804 14.712530 7.004720 44 H 3.259348 3.960021 4.091315 10.986353 4.117526 45 H 2.515491 4.185657 2.765593 9.230702 3.745526 46 H 5.641782 6.968408 2.991345 9.638840 6.671274 47 H 6.638332 7.928670 3.469658 10.542120 7.746927 48 H 6.090848 6.953592 4.180228 11.327959 6.995637 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481359 17 C 7.211721 4.789065 4.819099 3.915589 4.673558 18 C 6.672460 4.387704 4.272788 3.671321 4.347498 19 C 10.377983 8.975827 8.934455 8.921989 9.263419 20 C 7.387291 5.369411 5.286382 4.934339 5.478749 21 C 8.374882 6.411889 6.531467 6.147078 6.769750 22 C 9.255026 7.492887 7.598792 7.345469 7.885332 23 C 9.259115 7.685867 7.634347 7.544825 7.934188 24 C 8.374613 6.841813 6.603048 6.599906 6.872069 25 C 7.397464 5.642493 5.347180 5.237729 5.561891 26 C 3.316202 2.517892 1.524981 2.537841 2.998739 27 C 3.735568 3.585939 2.534092 3.623080 3.665551 28 C 4.403942 4.727779 3.809470 4.770808 4.657944 29 C 4.715031 5.087900 4.353908 5.125970 5.096592 30 C 4.383793 4.399083 3.851565 4.424418 4.637557 31 C 3.688592 3.113799 2.564737 3.127533 3.617183 32 H 3.130946 4.457736 5.221275 6.632455 7.638491 33 H 1.081084 2.861279 3.589958 4.875660 5.919134 34 H 4.381091 2.658089 1.923804 2.480358 3.077308 35 H 4.916033 2.739053 2.169165 1.093557 2.154789 36 H 8.130255 5.747207 5.878397 4.951789 5.672672 37 H 8.615756 6.563351 6.822463 6.313259 7.047948 38 H 10.091261 8.353759 8.560449 8.276653 8.864353 39 H 8.625407 7.299648 6.944823 7.075911 7.213840 40 H 6.849658 5.155481 4.630782 4.613400 4.789702 41 H 4.018576 3.824974 2.724823 3.863039 3.818563 42 H 5.548000 6.136044 5.437770 6.176810 6.060451 43 H 5.032422 5.080069 4.700885 5.099365 5.350146 44 H 2.725441 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176174 46 H 6.076308 4.224451 2.785717 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299709 6.767792 27 C 4.873462 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532100 7.909045 11.868542 8.753723 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874460 8.221717 7.968681 12.739382 9.100330 31 C 4.532893 6.859823 6.616177 11.498361 7.771877 32 H 6.759468 7.926041 7.041838 8.887182 7.135293 33 H 5.733876 7.630294 7.224155 11.294912 8.086360 34 H 2.436319 4.187176 3.172123 7.107403 3.783533 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742441 2.729791 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768501 6.907816 42 H 7.643535 10.058872 9.632880 13.936943 10.622503 43 H 6.519900 8.782622 8.670868 13.633833 9.877281 44 H 3.386219 5.145624 5.014323 9.892368 6.135864 45 H 2.552526 3.923284 3.538362 8.138933 4.486229 46 H 2.767249 4.799251 4.189989 8.574628 5.085815 47 H 2.690992 4.482876 4.394824 9.432148 5.580343 48 H 3.436270 5.707383 5.404080 10.242599 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038867 7.930660 6.719317 27 C 8.705467 9.614344 9.370983 8.149454 7.063855 28 C 10.088787 10.997928 10.730240 9.486772 8.425431 29 C 10.851019 11.859844 11.718470 10.529491 9.386773 30 C 10.333760 11.442484 11.463917 10.369444 9.137863 31 C 8.979627 10.112092 10.194820 9.152684 7.889555 32 H 7.905820 8.355935 8.091682 7.332435 6.823958 33 H 9.102247 10.066485 10.126405 9.223680 8.166979 34 H 5.112890 6.007116 5.854244 4.737407 3.545490 35 H 6.804306 8.074510 8.404142 7.546732 6.171445 36 H 2.932484 4.252815 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051276 8.676761 7.403527 6.419220 42 H 11.928308 12.926134 12.755882 11.546298 10.425418 43 H 11.064422 12.225353 12.329758 11.281036 10.016776 44 H 7.100232 8.259292 8.573397 7.796350 6.559615 45 H 5.426204 6.528704 6.830071 6.111422 4.920043 46 H 6.442878 7.429723 7.308384 6.150473 4.920321 47 H 6.778485 7.934062 8.088425 7.122529 5.810872 48 H 7.832888 8.935624 8.935811 7.822514 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645126 5.637813 6.466838 7.232442 7.238911 33 H 3.156626 3.668859 4.082628 4.086040 3.621161 34 H 3.196447 3.611175 4.996443 5.879391 5.636559 35 H 2.764374 4.042398 5.000503 5.057350 4.104269 36 H 7.302354 8.315330 9.603056 10.032399 9.217267 37 H 8.342475 9.148847 10.519217 11.167779 10.526094 38 H 10.060716 10.637999 12.023838 12.856386 12.392936 39 H 8.154362 8.188489 9.471602 10.606727 10.588466 40 H 5.900469 6.128605 7.467400 8.477625 8.320643 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985122 4.051194 45 H 3.462574 4.491585 5.717453 6.140465 5.434904 46 H 3.324002 3.654301 4.734721 5.439766 5.222876 47 H 4.008387 4.727613 5.639643 5.960343 5.406270 48 H 2.666761 3.192208 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495164 0.000000 33 H 3.120146 4.161997 0.000000 34 H 4.435994 5.005964 4.958739 0.000000 35 H 2.832796 7.123842 4.789516 3.483054 0.000000 36 H 7.857475 8.727996 8.554346 5.229404 5.206397 37 H 9.148614 8.359665 9.279011 5.640854 6.817415 38 H 11.046502 9.108830 10.906904 7.030398 8.943287 39 H 9.448902 7.389577 9.498272 5.025224 8.085040 40 H 7.131759 6.464421 7.579292 2.761444 5.629922 41 H 3.369445 5.293490 4.221880 3.170552 4.522596 42 H 3.390731 8.017065 4.853238 6.933336 6.064454 43 H 2.136240 8.028721 4.131000 6.557886 4.576310 44 H 2.806421 5.154479 2.687432 3.641698 2.564513 45 H 4.106436 4.594268 3.791859 2.555331 3.019865 46 H 4.248284 7.414984 6.252129 2.655726 3.062789 47 H 4.428776 8.594207 6.840478 3.887189 2.514401 48 H 3.065555 7.890620 5.742585 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811203 10.096623 7.340885 5.439276 42 H 11.095207 12.250926 13.927997 11.582125 9.496004 43 H 9.728920 11.173582 13.144599 11.552267 9.241165 44 H 6.036953 7.111114 9.066904 8.311495 6.116868 45 H 4.829000 5.526251 7.347011 6.683742 4.608251 46 H 5.810310 6.879192 8.455287 6.376666 4.040559 47 H 5.373039 6.965499 8.863764 7.540648 5.153431 48 H 6.703480 8.112982 9.925167 8.087682 5.702439 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473493 5.985222 4.530357 0.000000 45 H 4.567435 7.199675 6.085394 1.772528 0.000000 46 H 3.495127 6.394540 6.057685 4.767559 4.406540 47 H 4.897052 6.874102 5.985670 4.912788 4.822187 48 H 3.556633 5.132394 4.544117 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584608244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000000 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3144 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2794 396. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 2 cycles NFock= 2 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 -0.000000069 -0.000000094 -0.000000244 2 9 0.000000186 0.000000589 0.000000281 3 9 0.000000221 0.000000889 0.000000230 4 8 -0.000000016 0.000000175 0.000000012 5 7 0.000000222 -0.000000032 0.000000674 6 7 0.000000029 -0.000000103 0.000000376 7 7 0.000000353 0.000000048 0.000000868 8 7 -0.000000090 -0.000000178 -0.000000171 9 7 -0.000000410 -0.000001294 -0.000000635 10 6 0.000000087 -0.000000161 0.000000735 11 6 0.000000006 0.000000132 0.000000550 12 6 0.000000115 0.000000181 0.000000328 13 6 0.000000082 0.000000236 0.000000097 14 6 0.000000021 0.000000266 -0.000000100 15 6 0.000000019 0.000000428 -0.000000305 16 6 -0.000000084 0.000000036 -0.000000188 17 6 -0.000000103 -0.000000377 -0.000000306 18 6 -0.000000102 -0.000000350 -0.000000320 19 6 -0.000000261 -0.000001202 -0.000000484 20 6 -0.000000213 -0.000000568 -0.000000405 21 6 -0.000000253 -0.000000806 -0.000000420 22 6 -0.000000430 -0.000000937 -0.000000426 23 6 -0.000000332 -0.000000919 -0.000000560 24 6 -0.000000249 -0.000000694 -0.000000592 25 6 -0.000000257 -0.000000489 -0.000000411 26 6 0.000000228 0.000000448 0.000000196 27 6 0.000000128 0.000000577 0.000000187 28 6 0.000000253 0.000000787 0.000000253 29 6 0.000000303 0.000000954 0.000000334 30 6 0.000000229 0.000000901 0.000000364 31 6 0.000000169 0.000000646 0.000000331 32 1 0.000000112 -0.000000267 0.000000718 33 1 0.000000243 0.000000333 0.000000722 34 1 0.000000016 -0.000000013 -0.000000107 35 1 0.000000067 0.000000328 -0.000000004 36 1 -0.000000200 -0.000000483 -0.000000377 37 1 -0.000000250 -0.000000848 -0.000000353 38 1 -0.000000347 -0.000001179 -0.000000466 39 1 -0.000000239 -0.000000667 -0.000000519 40 1 -0.000000151 -0.000000328 -0.000000396 41 1 0.000000112 0.000000462 0.000000084 42 1 0.000000325 0.000001140 0.000000404 43 1 0.000000306 0.000000990 0.000000444 44 1 0.000000151 0.000000140 0.000000441 45 1 0.000000046 -0.000000093 0.000000251 46 1 -0.000000017 0.000000357 -0.000000384 47 1 -0.000000018 0.000000426 -0.000000449 48 1 0.000000063 0.000000613 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000034 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= -6.50D-11 DEPred=-2.99D-12 R= 2.18D+01 Trust test= 2.18D+01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.80870940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368411D-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 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 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-3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56874 -0.00000 0.00000 -0.00001 -0.00001 -1.56875 D15 2.56798 -0.00000 0.00000 -0.00001 -0.00001 2.56797 D16 0.52850 -0.00000 0.00000 -0.00001 -0.00001 0.52849 D17 1.53702 -0.00000 0.00000 -0.00001 -0.00001 1.53701 D18 -0.60945 -0.00000 0.00000 -0.00001 -0.00001 -0.60946 D19 -2.64893 -0.00000 0.00000 -0.00001 -0.00001 -2.64894 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91560 -0.00000 0.00000 -0.00000 -0.00000 0.91560 D31 3.03150 -0.00000 0.00000 -0.00000 -0.00000 3.03150 D32 -1.13779 0.00000 0.00000 -0.00000 -0.00000 -1.13779 D33 3.04616 -0.00000 0.00000 -0.00000 -0.00000 3.04616 D34 -1.12112 -0.00000 0.00000 -0.00000 -0.00000 -1.12112 D35 0.99278 0.00000 0.00000 -0.00000 -0.00000 0.99277 D36 -1.14974 -0.00000 0.00000 -0.00000 -0.00000 -1.14974 D37 0.96616 -0.00000 0.00000 -0.00000 -0.00000 0.96616 D38 3.08006 0.00000 0.00000 -0.00000 -0.00000 3.08006 D39 -1.05279 0.00000 0.00000 -0.00000 -0.00000 -1.05279 D40 1.07699 -0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D42 3.11901 0.00000 0.00000 -0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00000 -0.00000 -1.03440 D44 1.02945 0.00000 0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 -0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D47 -1.07753 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0.00001 0.00001 -1.77171 D66 1.34197 0.00000 0.00000 0.00001 0.00001 1.34197 D67 0.30059 0.00000 0.00000 0.00001 0.00001 0.30060 D68 -2.86891 0.00000 0.00000 0.00001 0.00001 -2.86890 D69 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01284 D70 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D71 3.10298 0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86891 0.00000 0.00000 0.00002 0.00002 2.86893 D74 -0.27440 0.00000 0.00000 0.00002 0.00002 -0.27438 D75 -0.28915 0.00000 0.00000 0.00002 0.00002 -0.28914 D76 2.85072 0.00000 0.00000 0.00002 0.00002 2.85073 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12914 D78 -0.03177 0.00000 0.00000 0.00000 0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11153 0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D82 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D83 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11620 0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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=-5.619292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964434 7.977241 6.694369 2 9 0 -2.005373 10.811615 2.790468 3 9 0 2.380422 9.362857 -0.051223 4 8 0 1.084750 8.431526 4.468646 5 7 0 1.112914 11.206993 5.095355 6 7 0 2.111528 10.935091 5.962653 7 7 0 2.702807 12.624612 4.577918 8 7 0 -0.487058 7.380680 6.491407 9 7 0 3.763382 4.203143 11.978399 10 6 0 3.037989 11.809888 5.611607 11 6 0 1.483572 12.211745 4.279364 12 6 0 -0.111174 10.438711 5.109425 13 6 0 -0.054421 9.196620 4.176824 14 6 0 -1.350913 8.340591 4.375886 15 6 0 -1.363117 7.114370 3.453559 16 6 0 -1.472203 7.893354 5.806944 17 6 0 -2.182729 7.278557 8.051753 18 6 0 -0.862549 7.032623 7.771371 19 6 0 2.980405 4.686054 11.266891 20 6 0 0.125102 6.437947 8.682744 21 6 0 -0.109196 6.369099 10.064291 22 6 0 0.820803 5.793637 10.914434 23 6 0 2.016790 5.278606 10.393130 24 6 0 2.266433 5.349718 9.015738 25 6 0 1.326854 5.924555 8.174060 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182083 9.293442 1.967004 28 6 0 1.293238 9.720933 0.652484 29 6 0 0.324967 10.502240 0.040650 30 6 0 -0.793885 10.863902 0.784492 31 6 0 -0.902679 10.436148 2.097904 32 1 0 3.987978 11.865115 6.126152 33 1 0 0.841896 12.607217 3.504383 34 1 0 0.914039 7.995901 5.326337 35 1 0 -2.211648 8.972420 4.139679 36 1 0 -2.732905 7.070620 8.958187 37 1 0 -1.018928 6.784520 10.485363 38 1 0 0.632212 5.747650 11.981601 39 1 0 3.191835 4.952248 8.612754 40 1 0 1.515727 5.973365 7.107562 41 1 0 1.958468 8.684669 2.413065 42 1 0 0.446201 10.817714 -0.989487 43 1 0 -1.583705 11.472980 0.358736 44 1 0 -0.939510 11.090526 4.826720 45 1 0 -0.259669 10.114530 6.140912 46 1 0 -0.479561 6.497711 3.633351 47 1 0 -2.255046 6.509374 3.635957 48 1 0 -1.366257 7.421437 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918731 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642856 4.246170 4.793262 0.000000 5 N 5.441774 3.897761 5.612013 2.845482 0.000000 6 N 5.920277 5.198738 6.221811 3.090982 1.350321 7 N 7.628568 5.352466 5.672030 4.495778 2.192064 8 N 2.556260 5.270060 7.413331 2.768831 4.376018 9 N 9.350310 12.703090 13.162334 9.025004 10.171292 10 C 7.203516 5.864373 6.203870 4.066304 2.082285 11 C 6.599093 4.043502 5.260655 3.805908 1.346386 12 C 4.088028 3.017384 5.830764 2.422731 1.445284 13 C 4.036471 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879386 2.439124 3.847641 15 C 3.716398 3.810748 5.599400 2.959283 5.057251 16 C 1.738193 4.230797 7.163818 2.935759 4.262556 17 C 1.715142 6.339958 9.530209 4.984418 5.918966 18 C 2.543650 6.355802 8.782928 4.081286 5.337497 19 C 8.190298 11.585777 12.261003 7.989882 9.170497 20 C 3.983503 7.641126 9.482814 4.759613 6.048878 21 C 4.700518 8.731547 10.839022 6.081970 7.041952 22 C 6.074956 9.958222 11.636898 6.969671 7.953076 23 C 6.765800 10.227044 11.220421 6.775627 8.001823 24 C 6.297190 9.318510 9.916051 5.618716 7.141966 25 C 4.981782 7.998134 8.977038 4.480359 6.117870 26 C 5.265524 2.375786 3.626384 2.357951 3.023890 27 C 6.424482 3.625302 2.348207 2.647751 3.667839 28 C 7.594248 4.079387 1.343648 4.033500 4.688283 29 C 7.840137 3.617692 2.351920 4.946945 5.164066 30 C 6.926092 2.344010 3.609401 4.797782 4.726218 31 C 5.605760 1.355196 4.068102 3.686298 3.693444 32 H 7.985892 6.939517 6.856055 4.792243 3.124365 33 H 6.789760 3.441046 5.053244 4.292456 2.136650 34 H 4.112714 4.783497 5.739077 0.977009 3.225525 35 H 2.843151 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250179 10.609898 6.048350 6.842614 37 H 4.424841 8.740822 11.367632 6.583235 7.290762 38 H 6.772131 10.820236 12.685220 7.990775 8.800902 39 H 7.122530 9.759209 9.755838 5.806791 7.471000 40 H 4.925250 7.378625 7.967720 3.632104 5.621574 41 H 6.562391 4.514240 2.590502 2.247860 3.777798 42 H 8.873690 4.505365 2.595797 5.991064 6.133625 43 H 7.366604 2.555099 4.509434 5.767361 5.456928 44 H 4.157040 2.315205 6.148261 3.360971 2.073204 45 H 3.491429 3.841729 6.773303 2.726984 2.042216 46 H 4.211109 4.652775 5.473997 2.623819 5.181772 47 H 3.465797 4.391636 6.574590 3.942370 5.961596 48 H 4.611158 3.471376 4.882538 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434644 6.429269 0.000000 9 N 9.178069 11.261131 7.633484 0.000000 10 C 1.321677 1.358174 5.728690 9.946095 0.000000 11 C 2.204004 1.321411 5.667071 11.340651 2.086282 12 C 2.432036 3.602659 3.376791 10.053721 3.471245 13 C 3.301940 4.417501 2.973568 10.018733 4.295436 14 C 4.608445 5.901381 2.478528 10.053492 5.729353 15 C 5.741657 6.939646 3.172841 10.364803 6.787842 16 C 4.703141 6.428531 1.304543 8.894710 5.976556 17 C 6.014585 8.032204 2.306601 7.760990 7.330973 18 C 5.229326 7.360723 1.378566 6.863256 6.534603 19 C 8.242594 10.384610 6.487647 1.162970 9.095854 20 C 5.618638 7.859325 2.462813 5.393771 6.839192 21 C 6.527123 8.782886 3.732502 4.832395 7.702814 22 C 7.254010 9.505556 4.877743 3.510052 8.320527 23 C 7.185675 9.394206 5.090325 2.592351 8.158643 24 C 6.367238 8.532805 4.251914 3.511816 7.342834 25 C 5.532767 7.727629 2.870871 4.834555 6.643139 26 C 4.040228 4.387076 4.430797 11.355581 4.673327 27 C 4.418608 4.497352 5.187958 11.523987 4.802086 28 C 5.508328 5.082054 6.537527 12.838378 5.656924 29 C 6.200748 5.544852 7.212197 13.928789 6.332929 30 C 5.938000 5.451333 6.692970 13.799926 6.235318 31 C 4.926527 4.892787 5.367633 12.579612 5.455468 32 H 2.100652 2.150704 6.345827 9.643913 1.081798 33 H 3.232811 2.148434 6.164829 12.287087 3.146260 34 H 3.236931 5.018445 1.923268 8.170293 4.374819 35 H 5.085781 6.138602 3.322419 10.949544 6.146258 36 H 6.883015 8.920793 3.350368 7.716596 8.183121 37 H 6.890712 9.102522 4.073080 5.635881 8.091131 38 H 8.082429 10.314771 5.836247 3.491381 9.116760 39 H 6.632083 8.682409 4.891999 3.495052 7.487175 40 H 5.126844 7.214385 2.524150 5.648955 6.214512 41 H 4.205639 4.556729 4.930908 10.716222 4.600329 42 H 7.149780 6.273209 8.285406 14.930583 7.160742 43 H 6.734089 6.123883 7.453805 14.712527 7.004728 44 H 3.259346 3.960024 4.091314 10.986344 4.117526 45 H 2.515486 4.185657 2.765590 9.230693 3.745523 46 H 5.641785 6.968399 2.991350 9.638851 6.671273 47 H 6.638333 7.928666 3.469662 10.542131 7.746926 48 H 6.090853 6.953589 4.180231 11.327967 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386283 1.554270 0.000000 14 C 4.798901 2.545023 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969474 2.523073 1.504214 2.481358 17 C 7.211728 4.789072 4.819101 3.915589 4.673555 18 C 6.672458 4.387705 4.272788 3.671321 4.347500 19 C 10.377960 8.975818 8.934452 8.921990 9.263426 20 C 7.387282 5.369409 5.286381 4.934340 5.478752 21 C 8.374890 6.411898 6.531473 6.147080 6.769751 22 C 9.255027 7.492891 7.598796 7.345471 7.885335 23 C 9.259096 7.685860 7.634344 7.544826 7.934195 24 C 8.374576 6.841794 6.603038 6.599905 6.872079 25 C 7.397430 5.642474 5.347170 5.237728 5.561900 26 C 3.316196 2.517892 1.524981 2.537841 2.998737 27 C 3.735559 3.585940 2.534092 3.623079 3.665548 28 C 4.403934 4.727780 3.809470 4.770807 4.657941 29 C 4.715026 5.087901 4.353908 5.125970 5.096591 30 C 4.383791 4.399083 3.851565 4.424419 4.637557 31 C 3.688591 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221277 6.632455 7.638492 33 H 1.081084 2.861280 3.589949 4.875656 5.919125 34 H 4.381080 2.658089 1.923804 2.480358 3.077310 35 H 4.916034 2.739053 2.169165 1.093557 2.154789 36 H 8.130265 5.747215 5.878400 4.951789 5.672668 37 H 8.615782 6.563372 6.822475 6.313263 7.047946 38 H 10.091272 8.353770 8.560456 8.276656 8.864353 39 H 8.625354 7.299621 6.944808 7.075909 7.213852 40 H 6.849607 5.155451 4.630763 4.613398 4.789716 41 H 4.018564 3.824975 2.724823 3.863037 3.818559 42 H 5.547996 6.136045 5.437770 6.176810 6.060450 43 H 5.032424 5.080069 4.700885 5.099367 5.350147 44 H 2.725445 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076298 4.224451 2.785716 2.169520 1.092367 47 H 6.848962 4.712429 3.515193 2.172167 1.093082 48 H 5.880668 4.241901 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722938 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248319 5.759071 10.299705 6.767791 27 C 4.873460 7.239192 6.556104 10.533275 7.373753 28 C 6.128309 8.532100 7.909044 11.868537 8.753720 29 C 6.579229 8.992132 8.556429 12.919282 9.552184 30 C 5.874461 8.221720 7.968682 12.739378 9.100330 31 C 4.532895 6.859827 6.616178 11.498358 7.771877 32 H 6.759464 7.926038 7.041828 8.887144 7.135274 33 H 5.733877 7.630305 7.224155 11.294892 8.086354 34 H 2.436319 4.187177 3.172122 7.107400 3.783532 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829345 2.742437 2.729792 4.583558 2.162950 38 H 6.867240 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883229 4.633996 2.675819 3.408380 40 H 3.782286 4.034055 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276849 9.768496 6.907812 42 H 7.643536 10.058874 9.632880 13.936939 10.622501 43 H 6.519902 8.782626 8.670870 13.633830 9.877282 44 H 3.386224 5.145634 5.014327 9.892361 6.135864 45 H 2.552527 3.923292 3.538363 8.138924 4.486226 46 H 2.767249 4.799248 4.189991 8.574638 5.085820 47 H 2.690991 4.482871 4.394825 9.432158 5.580347 48 H 3.436270 5.707380 5.404081 10.242607 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040299 9.082601 9.038864 7.930650 6.719307 27 C 8.705471 9.614347 9.370978 8.149443 7.063845 28 C 10.088791 10.997930 10.730236 9.486762 8.425421 29 C 10.851024 11.859847 11.718466 10.529481 9.386763 30 C 10.333766 11.442488 11.463915 10.369435 9.137855 31 C 8.979633 10.112096 10.194817 9.152675 7.889547 32 H 7.905819 8.355926 8.091649 7.332382 6.823912 33 H 9.102257 10.066488 10.126389 9.223646 8.166948 34 H 5.112895 6.007120 5.854241 4.737397 3.545478 35 H 6.804308 8.074510 8.404141 7.546730 6.171442 36 H 2.932481 4.252814 5.275413 5.287552 4.290683 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257018 9.051277 8.676756 7.403515 6.419208 42 H 11.928313 12.926137 12.755879 11.546288 10.425409 43 H 11.064428 12.225357 12.329756 11.281028 10.016769 44 H 7.100242 8.259298 8.573391 7.796334 6.559600 45 H 5.426214 6.528709 6.830064 6.111404 4.920024 46 H 6.442880 7.429727 7.308392 6.150485 4.920333 47 H 6.778482 7.934063 8.088434 7.122543 5.810886 48 H 7.832889 8.935627 8.935817 7.822523 6.540406 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645134 5.637825 6.466852 7.232455 7.238921 33 H 3.156612 3.668838 4.082606 4.086023 3.621151 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057352 4.104271 36 H 7.302355 8.315329 9.603056 10.032400 9.217270 37 H 8.342486 9.148857 10.519228 11.167790 10.526106 38 H 10.060723 10.638005 12.023844 12.856392 12.392943 39 H 8.154346 8.188472 9.471585 10.606711 10.588452 40 H 5.900452 6.128586 7.467382 8.477610 8.320630 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.323999 3.654296 4.734716 5.439762 5.222874 47 H 4.008387 4.727610 5.639641 5.960343 5.406271 48 H 2.666760 3.192206 3.928295 4.235703 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495171 0.000000 33 H 3.120138 4.161997 0.000000 34 H 4.435995 5.005959 4.958726 0.000000 35 H 2.832798 7.123842 4.789518 3.483054 0.000000 36 H 7.857479 8.727994 8.554361 5.229405 5.206396 37 H 9.148627 8.359682 9.279039 5.640865 6.817418 38 H 11.046509 9.108833 10.906918 7.030405 8.943289 39 H 9.448888 7.389504 9.498223 5.025208 8.085037 40 H 7.131745 6.464357 7.579244 2.761420 5.629919 41 H 3.369445 5.293502 4.221858 3.170550 4.522595 42 H 3.390731 8.017079 4.853222 6.933335 6.064456 43 H 2.136241 8.028730 4.130996 6.557886 4.576313 44 H 2.806422 5.154478 2.687440 3.641699 2.564515 45 H 4.106436 4.594265 3.791862 2.555331 3.019863 46 H 4.248283 7.414984 6.252115 2.655729 3.062789 47 H 4.428777 8.594207 6.840472 3.887191 2.514402 48 H 3.065554 7.890625 5.742574 3.750287 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313404 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301537 4.959275 4.305051 0.000000 40 H 4.762316 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811212 10.096629 7.340866 5.439255 42 H 11.095208 12.250937 13.928003 11.582109 9.495990 43 H 9.728925 11.173594 13.144606 11.552253 9.241153 44 H 6.036964 7.111136 9.066916 8.311470 6.116843 45 H 4.829008 5.526274 7.347022 6.683715 4.608220 46 H 5.810307 6.879190 8.455289 6.376682 4.040577 47 H 5.373032 6.965491 8.863761 7.540668 5.153453 48 H 6.703476 8.112981 9.925169 8.087693 5.702451 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085394 1.772527 0.000000 46 H 3.495120 6.394536 6.057684 4.767561 4.406540 47 H 4.897048 6.874102 5.985672 4.912791 4.822187 48 H 3.556630 5.132393 4.544117 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587688836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000005 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1333 709. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000114 -0.000000071 -0.000000182 2 9 0.000000195 0.000000552 0.000000354 3 9 0.000000259 0.000000886 0.000000207 4 8 0.000000066 0.000000105 0.000000012 5 7 0.000000124 0.000000175 0.000000287 6 7 0.000000108 -0.000000266 0.000000634 7 7 -0.000000026 0.000000032 0.000000722 8 7 -0.000000130 -0.000000098 -0.000000315 9 7 -0.000000443 -0.000001275 -0.000000667 10 6 0.000000186 -0.000000115 0.000000633 11 6 0.000000306 0.000000219 0.000000793 12 6 0.000000090 -0.000000030 0.000000327 13 6 0.000000086 0.000000264 0.000000106 14 6 0.000000013 0.000000237 -0.000000090 15 6 0.000000029 0.000000431 -0.000000309 16 6 0.000000125 -0.000000018 -0.000000170 17 6 -0.000000210 -0.000000327 -0.000000299 18 6 -0.000000190 -0.000000363 -0.000000315 19 6 -0.000000449 -0.000001093 -0.000000654 20 6 -0.000000205 -0.000000563 -0.000000307 21 6 -0.000000254 -0.000000769 -0.000000389 22 6 -0.000000162 -0.000001054 -0.000000512 23 6 -0.000000327 -0.000000942 -0.000000457 24 6 -0.000000272 -0.000000718 -0.000000387 25 6 -0.000000151 -0.000000576 -0.000000438 26 6 0.000000059 0.000000556 0.000000189 27 6 0.000000190 0.000000588 0.000000138 28 6 0.000000168 0.000000837 0.000000252 29 6 0.000000238 0.000000973 0.000000373 30 6 0.000000318 0.000000834 0.000000383 31 6 0.000000247 0.000000644 0.000000230 32 1 0.000000139 -0.000000270 0.000000739 33 1 0.000000283 0.000000288 0.000000803 34 1 -0.000000040 0.000000010 -0.000000045 35 1 0.000000054 0.000000343 -0.000000023 36 1 -0.000000160 -0.000000510 -0.000000350 37 1 -0.000000264 -0.000000806 -0.000000363 38 1 -0.000000350 -0.000001152 -0.000000494 39 1 -0.000000280 -0.000000684 -0.000000528 40 1 -0.000000184 -0.000000337 -0.000000435 41 1 0.000000132 0.000000476 0.000000088 42 1 0.000000331 0.000001125 0.000000423 43 1 0.000000314 0.000000965 0.000000466 44 1 0.000000109 0.000000183 0.000000359 45 1 0.000000015 -0.000000091 0.000000298 46 1 -0.000000022 0.000000357 -0.000000392 47 1 -0.000000022 0.000000434 -0.000000445 48 1 0.000000068 0.000000611 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000037 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= 4.09D-12 DEPred=-5.62D-12 R=-7.28D-01 Trust test=-7.28D-01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.01056682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368386D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11693 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 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-0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000018 0.000004 NO Predicted change in Energy=-6.479114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977250 6.694372 2 9 0 -2.005373 10.811606 2.790466 3 9 0 2.380431 9.362866 -0.051219 4 8 0 1.084755 8.431529 4.468648 5 7 0 1.112908 11.207001 5.095352 6 7 0 2.111531 10.935100 5.962639 7 7 0 2.702785 12.624638 4.577914 8 7 0 -0.487055 7.380677 6.491407 9 7 0 3.763371 4.203118 11.978397 10 6 0 3.037982 11.809907 5.611593 11 6 0 1.483550 12.211764 4.279367 12 6 0 -0.111175 10.438711 5.109425 13 6 0 -0.054417 9.196620 4.176825 14 6 0 -1.350907 8.340588 4.375886 15 6 0 -1.363107 7.114365 3.453561 16 6 0 -1.472198 7.893354 5.806945 17 6 0 -2.182725 7.278566 8.051757 18 6 0 -0.862546 7.032625 7.771373 19 6 0 2.980396 4.686034 11.266891 20 6 0 0.125103 6.437945 8.682746 21 6 0 -0.109185 6.369120 10.064295 22 6 0 0.820811 5.793652 10.914438 23 6 0 2.016784 5.278593 10.393130 24 6 0 2.266417 5.349682 9.015735 25 6 0 1.326841 5.924525 8.174057 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182090 9.293446 1.967006 28 6 0 1.293245 9.720937 0.652487 29 6 0 0.324971 10.502239 0.040651 30 6 0 -0.793884 10.863896 0.784491 31 6 0 -0.902677 10.436143 2.097903 32 1 0 3.987975 11.865137 6.126130 33 1 0 0.841865 12.607238 3.504395 34 1 0 0.914044 7.995903 5.326339 35 1 0 -2.211644 8.972414 4.139676 36 1 0 -2.732900 7.070632 8.958191 37 1 0 -1.018906 6.784562 10.485369 38 1 0 0.632228 5.747682 11.981607 39 1 0 3.191809 4.952191 8.612749 40 1 0 1.515706 5.973319 7.107558 41 1 0 1.958477 8.684678 2.413069 42 1 0 0.446204 10.817714 -0.989487 43 1 0 -1.583707 11.472971 0.358734 44 1 0 -0.939515 11.090521 4.826719 45 1 0 -0.259667 10.114531 6.140913 46 1 0 -0.479550 6.497708 3.633356 47 1 0 -2.255035 6.509367 3.635958 48 1 0 -1.366245 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793263 0.000000 5 N 5.441767 3.897757 5.612009 2.845487 0.000000 6 N 5.920277 5.198734 6.221794 3.090978 1.350321 7 N 7.628559 5.352458 5.672032 4.495790 2.192064 8 N 2.556261 5.270059 7.413334 2.768832 4.376026 9 N 9.350309 12.703094 13.162340 9.025008 10.171315 10 C 7.203513 5.864366 6.203856 4.066308 2.082285 11 C 6.599081 4.043496 5.260665 3.805922 1.346386 12 C 4.088019 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879388 2.439124 3.847641 15 C 3.716403 3.810747 5.599404 2.959282 5.057251 16 C 1.738193 4.230793 7.163819 2.935759 4.262557 17 C 1.715143 6.339953 9.530211 4.984417 5.918963 18 C 2.543650 6.355799 8.782931 4.081287 5.337501 19 C 8.190297 11.585779 12.261008 7.989886 9.170518 20 C 3.983503 7.641126 9.482817 4.759615 6.048889 21 C 4.700519 8.731540 10.839019 6.081964 7.041946 22 C 6.074956 9.958217 11.636896 6.969668 7.953077 23 C 6.765799 10.227046 11.220426 6.775630 8.001842 24 C 6.297189 9.318518 9.916063 5.618728 7.142000 25 C 4.981781 7.998141 8.977050 4.480372 6.117904 26 C 5.265521 2.375785 3.626384 2.357952 3.023887 27 C 6.424482 3.625302 2.348207 2.647752 3.667836 28 C 7.594248 4.079387 1.343649 4.033501 4.688279 29 C 7.840135 3.617692 2.351920 4.946946 5.164062 30 C 6.926087 2.344010 3.609401 4.797782 4.726214 31 C 5.605755 1.355196 4.068102 3.686298 3.693440 32 H 7.985893 6.939511 6.856034 4.792244 3.124365 33 H 6.789743 3.441040 5.053269 4.292474 2.136650 34 H 4.112713 4.783496 5.739078 0.977009 3.225531 35 H 2.843150 2.290315 6.229223 3.356639 4.118172 36 H 2.449580 7.250173 10.609900 6.048349 6.842610 37 H 4.424842 8.740808 11.367623 6.583223 7.290740 38 H 6.772132 10.820228 12.685215 7.990767 8.800894 39 H 7.122528 9.759223 9.755857 5.806810 7.471048 40 H 4.925247 7.378638 7.967739 3.632128 5.621623 41 H 6.562393 4.514240 2.590502 2.247861 3.777795 42 H 8.873687 4.505365 2.595797 5.991065 6.133620 43 H 7.366597 2.555098 4.509434 5.767361 5.456924 44 H 4.157026 2.315205 6.148261 3.360971 2.073203 45 H 3.491421 3.841730 6.773302 2.726983 2.042217 46 H 4.211114 4.652775 5.474004 2.623818 5.181774 47 H 3.465806 4.391634 6.574594 3.942369 5.961596 48 H 4.611163 3.471376 4.882541 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434655 6.429282 0.000000 9 N 9.178099 11.261172 7.633483 0.000000 10 C 1.321678 1.358174 5.728703 9.946136 0.000000 11 C 2.204004 1.321411 5.667081 11.340681 2.086282 12 C 2.432036 3.602659 3.376793 10.053731 3.471245 13 C 3.301936 4.417504 2.973570 10.018737 4.295435 14 C 4.608445 5.901383 2.478528 10.053491 5.729354 15 C 5.741654 6.939651 3.172838 10.364794 6.787842 16 C 4.703145 6.428534 1.304543 8.894709 5.976560 17 C 6.014590 8.032202 2.306602 7.760988 7.330977 18 C 5.229337 7.360732 1.378566 6.863255 6.534615 19 C 8.242623 10.384648 6.487646 1.162970 9.095893 20 C 5.618655 7.859343 2.462813 5.393771 6.839213 21 C 6.527124 8.782885 3.732501 4.832395 7.702817 22 C 7.254017 9.505564 4.877742 3.510052 8.320538 23 C 7.185701 9.394238 5.090325 2.592351 8.158677 24 C 6.367282 8.532857 4.251915 3.511815 7.342888 25 C 5.532808 7.727676 2.870873 4.834555 6.643188 26 C 4.040219 4.387076 4.430798 11.355586 4.673319 27 C 4.418593 4.497354 5.187961 11.523992 4.802075 28 C 5.508312 5.082053 6.537529 12.838384 5.656911 29 C 6.200735 5.544847 7.212198 13.928794 6.332916 30 C 5.937990 5.451327 6.692971 13.799930 6.235306 31 C 4.926519 4.892782 5.367633 12.579617 5.455459 32 H 2.100652 2.150704 6.345842 9.643963 1.081798 33 H 3.232811 2.148434 6.164837 12.287113 3.146260 34 H 3.236933 5.018458 1.923269 8.170297 4.374827 35 H 5.085782 6.138600 3.322419 10.949545 6.146257 36 H 6.883020 8.920789 3.350368 7.716593 8.183124 37 H 6.890696 9.102500 4.073076 5.635881 8.091114 38 H 8.082427 10.314766 5.836245 3.491381 9.116760 39 H 6.632141 8.682482 4.892002 3.495051 7.487248 40 H 5.126901 7.214451 2.524154 5.648955 6.214579 41 H 4.205624 4.556735 4.930912 10.716227 4.600320 42 H 7.149765 6.273203 8.285407 14.930589 7.160727 43 H 6.734080 6.123873 7.453804 14.712531 7.004717 44 H 3.259348 3.960020 4.091314 10.986353 4.117526 45 H 2.515492 4.185657 2.765594 9.230702 3.745527 46 H 5.641782 6.968408 2.991345 9.638839 6.671275 47 H 6.638332 7.928669 3.469658 10.542119 7.746928 48 H 6.090847 6.953591 4.180228 11.327958 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523073 1.504214 2.481359 17 C 7.211722 4.789066 4.819100 3.915589 4.673557 18 C 6.672462 4.387704 4.272788 3.671321 4.347498 19 C 10.377988 8.975828 8.934456 8.921989 9.263418 20 C 7.387294 5.369412 5.286383 4.934339 5.478749 21 C 8.374884 6.411889 6.531467 6.147078 6.769750 22 C 9.255028 7.492887 7.598792 7.345469 7.885332 23 C 9.259119 7.685868 7.634347 7.544825 7.934188 24 C 8.374618 6.841814 6.603049 6.599906 6.872069 25 C 7.397468 5.642494 5.347181 5.237729 5.561890 26 C 3.316201 2.517892 1.524981 2.537842 2.998739 27 C 3.735568 3.585939 2.534092 3.623081 3.665551 28 C 4.403941 4.727779 3.809470 4.770808 4.657944 29 C 4.715029 5.087900 4.353908 5.125970 5.096592 30 C 4.383790 4.399083 3.851565 4.424418 4.637557 31 C 3.688590 3.113799 2.564737 3.127533 3.617183 32 H 3.130947 4.457736 5.221275 6.632456 7.638491 33 H 1.081084 2.861279 3.589958 4.875659 5.919133 34 H 4.381093 2.658089 1.923804 2.480358 3.077308 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130257 5.747208 5.878398 4.951789 5.672671 37 H 8.615757 6.563350 6.822463 6.313259 7.047948 38 H 10.091264 8.353759 8.560449 8.276653 8.864353 39 H 8.625413 7.299650 6.944825 7.075911 7.213839 40 H 6.849663 5.155483 4.630783 4.613400 4.789701 41 H 4.018576 3.824974 2.724823 3.863039 3.818563 42 H 5.547998 6.136044 5.437770 6.176810 6.060451 43 H 5.032419 5.080069 4.700885 5.099365 5.350146 44 H 2.725440 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176175 46 H 6.076308 4.224450 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299709 6.767793 27 C 4.873462 7.239192 6.556105 10.533280 7.373756 28 C 6.128309 8.532101 7.909045 11.868542 8.753723 29 C 6.579228 8.992131 8.556429 12.919287 9.552186 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616177 11.498362 7.771877 32 H 6.759470 7.926047 7.041843 8.887191 7.135299 33 H 5.733875 7.630294 7.224156 11.294916 8.086362 34 H 2.436319 4.187177 3.172123 7.107404 3.783534 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742441 2.729791 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034051 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768502 6.907816 42 H 7.643535 10.058873 9.632880 13.936944 10.622503 43 H 6.519900 8.782622 8.670868 13.633833 9.877282 44 H 3.386218 5.145624 5.014323 9.892369 6.135864 45 H 2.552527 3.923286 3.538362 8.138933 4.486229 46 H 2.767249 4.799251 4.189988 8.574627 5.085815 47 H 2.690992 4.482875 4.394824 9.432147 5.580343 48 H 3.436270 5.707382 5.404080 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038867 7.930661 6.719318 27 C 8.705467 9.614344 9.370983 8.149455 7.063856 28 C 10.088787 10.997928 10.730241 9.486773 8.425432 29 C 10.851019 11.859844 11.718470 10.529492 9.386773 30 C 10.333760 11.442484 11.463918 10.369445 9.137864 31 C 8.979627 10.112093 10.194820 9.152685 7.889556 32 H 7.905826 8.355942 8.091690 7.332444 6.823966 33 H 9.102248 10.066486 10.126409 9.223684 8.166983 34 H 5.112890 6.007116 5.854244 4.737408 3.545491 35 H 6.804306 8.074509 8.404142 7.546732 6.171445 36 H 2.932484 4.252815 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051276 8.676762 7.403528 6.419221 42 H 11.928308 12.926134 12.755883 11.546298 10.425419 43 H 11.064421 12.225353 12.329759 11.281036 10.016777 44 H 7.100231 8.259292 8.573398 7.796351 6.559616 45 H 5.426203 6.528704 6.830072 6.111423 4.920044 46 H 6.442878 7.429723 7.308383 6.150472 4.920320 47 H 6.778485 7.934062 8.088425 7.122528 5.810871 48 H 7.832887 8.935624 8.935810 7.822514 6.540397 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466834 7.232437 7.238906 33 H 3.156626 3.668860 4.082629 4.086040 3.621159 34 H 3.196447 3.611175 4.996443 5.879391 5.636559 35 H 2.764374 4.042399 5.000503 5.057350 4.104269 36 H 7.302354 8.315330 9.603056 10.032399 9.217267 37 H 8.342474 9.148846 10.519217 11.167778 10.526094 38 H 10.060716 10.637999 12.023837 12.856386 12.392936 39 H 8.154363 8.188490 9.471603 10.606728 10.588467 40 H 5.900470 6.128606 7.467401 8.477626 8.320644 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988564 4.928001 4.985123 4.051195 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324002 3.654301 4.734721 5.439766 5.222876 47 H 4.008387 4.727613 5.639643 5.960344 5.406270 48 H 2.666761 3.192208 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495161 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005966 4.958741 0.000000 35 H 2.832796 7.123842 4.789514 3.483055 0.000000 36 H 7.857476 8.728002 8.554347 5.229405 5.206397 37 H 9.148614 8.359670 9.279010 5.640854 6.817414 38 H 11.046501 9.108837 10.906906 7.030398 8.943287 39 H 9.448903 7.389587 9.498278 5.025225 8.085040 40 H 7.131760 6.464429 7.579296 2.761445 5.629922 41 H 3.369445 5.293487 4.221883 3.170552 4.522596 42 H 3.390731 8.017059 4.853238 6.933336 6.064454 43 H 2.136240 8.028716 4.130997 6.557886 4.576310 44 H 2.806422 5.154479 2.687431 3.641698 2.564512 45 H 4.106436 4.594269 3.791858 2.555331 3.019866 46 H 4.248284 7.414984 6.252129 2.655726 3.062789 47 H 4.428776 8.594208 6.840477 3.887189 2.514401 48 H 3.065555 7.890619 5.742584 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301531 4.959276 4.305051 0.000000 40 H 4.762309 4.300231 4.958609 2.473384 0.000000 41 H 8.212965 8.811202 10.096623 7.340886 5.439277 42 H 11.095207 12.250926 13.927997 11.582126 9.496005 43 H 9.728921 11.173581 13.144599 11.552268 9.241166 44 H 6.036953 7.111112 9.066903 8.311496 6.116869 45 H 4.829002 5.526250 7.347010 6.683743 4.608252 46 H 5.810310 6.879192 8.455287 6.376665 4.040557 47 H 5.373038 6.965499 8.863763 7.540647 5.153430 48 H 6.703479 8.112982 9.925167 8.087681 5.702438 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199675 6.085394 1.772528 0.000000 46 H 3.495127 6.394540 6.057685 4.767558 4.406540 47 H 4.897052 6.874103 5.985670 4.912787 4.822188 48 H 3.556633 5.132394 4.544117 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583876852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3610 3444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2781 384. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000040 -0.000000081 -0.000000252 2 9 0.000000172 0.000000587 0.000000303 3 9 0.000000213 0.000000891 0.000000238 4 8 -0.000000007 0.000000183 0.000000039 5 7 0.000000200 -0.000000049 0.000000688 6 7 -0.000000009 -0.000000077 0.000000332 7 7 0.000000337 0.000000132 0.000000791 8 7 -0.000000070 -0.000000187 -0.000000173 9 7 -0.000000361 -0.000001327 -0.000000588 10 6 0.000000096 -0.000000215 0.000000794 11 6 0.000000088 0.000000067 0.000000635 12 6 0.000000112 0.000000204 0.000000332 13 6 0.000000060 0.000000176 0.000000087 14 6 0.000000037 0.000000310 -0.000000091 15 6 0.000000002 0.000000427 -0.000000306 16 6 -0.000000146 0.000000010 -0.000000175 17 6 -0.000000113 -0.000000383 -0.000000307 18 6 -0.000000086 -0.000000339 -0.000000348 19 6 -0.000000516 -0.000001038 -0.000000715 20 6 -0.000000201 -0.000000559 -0.000000424 21 6 -0.000000252 -0.000000832 -0.000000352 22 6 -0.000000302 -0.000000987 -0.000000467 23 6 -0.000000217 -0.000000990 -0.000000489 24 6 -0.000000261 -0.000000715 -0.000000421 25 6 -0.000000206 -0.000000491 -0.000000418 26 6 0.000000191 0.000000463 0.000000185 27 6 0.000000121 0.000000579 0.000000202 28 6 0.000000276 0.000000791 0.000000227 29 6 0.000000298 0.000000947 0.000000340 30 6 0.000000223 0.000000898 0.000000382 31 6 0.000000214 0.000000632 0.000000316 32 1 0.000000121 -0.000000257 0.000000717 33 1 0.000000226 0.000000347 0.000000701 34 1 0.000000017 -0.000000008 -0.000000118 35 1 0.000000081 0.000000327 -0.000000002 36 1 -0.000000211 -0.000000472 -0.000000373 37 1 -0.000000257 -0.000000848 -0.000000356 38 1 -0.000000368 -0.000001167 -0.000000496 39 1 -0.000000275 -0.000000648 -0.000000536 40 1 -0.000000156 -0.000000333 -0.000000390 41 1 0.000000108 0.000000465 0.000000086 42 1 0.000000328 0.000001141 0.000000397 43 1 0.000000303 0.000000990 0.000000440 44 1 0.000000133 0.000000154 0.000000449 45 1 0.000000063 -0.000000102 0.000000216 46 1 -0.000000015 0.000000354 -0.000000384 47 1 -0.000000012 0.000000425 -0.000000455 48 1 0.000000063 0.000000607 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001327 RMS 0.000000445 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 0.000000032 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= 5.14D-11 DEPred=-6.48D-12 R=-7.93D+00 Trust test=-7.93D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.88830963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368418D-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 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 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 0.000018 0.000004 NO Predicted change in Energy=-7.097558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964433 7.977244 6.694370 2 9 0 -2.005373 10.811614 2.790467 3 9 0 2.380423 9.362856 -0.051223 4 8 0 1.084751 8.431528 4.468646 5 7 0 1.112914 11.206994 5.095354 6 7 0 2.111527 10.935095 5.962653 7 7 0 2.702807 12.624613 4.577916 8 7 0 -0.487058 7.380681 6.491407 9 7 0 3.763381 4.203139 11.978398 10 6 0 3.037988 11.809891 5.611607 11 6 0 1.483572 12.211745 4.279362 12 6 0 -0.111174 10.438713 5.109424 13 6 0 -0.054421 9.196621 4.176824 14 6 0 -1.350912 8.340592 4.375886 15 6 0 -1.363117 7.114370 3.453560 16 6 0 -1.472202 7.893355 5.806945 17 6 0 -2.182728 7.278560 8.051755 18 6 0 -0.862548 7.032624 7.771372 19 6 0 2.980403 4.686051 11.266890 20 6 0 0.125102 6.437947 8.682745 21 6 0 -0.109197 6.369096 10.064291 22 6 0 0.820802 5.793633 10.914434 23 6 0 2.016789 5.278604 10.393130 24 6 0 2.266434 5.349718 9.015738 25 6 0 1.326854 5.924556 8.174060 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182083 9.293442 1.967004 28 6 0 1.293239 9.720932 0.652484 29 6 0 0.324967 10.502238 0.040650 30 6 0 -0.793885 10.863900 0.784491 31 6 0 -0.902679 10.436147 2.097904 32 1 0 3.987977 11.865119 6.126152 33 1 0 0.841896 12.607216 3.504379 34 1 0 0.914039 7.995902 5.326338 35 1 0 -2.211648 8.972420 4.139680 36 1 0 -2.732904 7.070624 8.958188 37 1 0 -1.018930 6.784515 10.485364 38 1 0 0.632210 5.747644 11.981600 39 1 0 3.191836 4.952249 8.612754 40 1 0 1.515729 5.973369 7.107563 41 1 0 1.958468 8.684670 2.413066 42 1 0 0.446201 10.817712 -0.989488 43 1 0 -1.583706 11.472977 0.358735 44 1 0 -0.939510 11.090527 4.826718 45 1 0 -0.259669 10.114532 6.140912 46 1 0 -0.479560 6.497712 3.633352 47 1 0 -2.255046 6.509374 3.635959 48 1 0 -1.366257 7.421437 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918730 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642856 4.246170 4.793262 0.000000 5 N 5.441773 3.897761 5.612012 2.845482 0.000000 6 N 5.920276 5.198738 6.221812 3.090983 1.350321 7 N 7.628567 5.352466 5.672029 4.495777 2.192064 8 N 2.556260 5.270061 7.413331 2.768831 4.376020 9 N 9.350310 12.703091 13.162334 9.025004 10.171295 10 C 7.203514 5.864373 6.203871 4.066305 2.082285 11 C 6.599092 4.043502 5.260653 3.805907 1.346386 12 C 4.088027 3.017384 5.830764 2.422731 1.445284 13 C 4.036470 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879386 2.439124 3.847640 15 C 3.716398 3.810747 5.599400 2.959283 5.057251 16 C 1.738193 4.230797 7.163818 2.935759 4.262556 17 C 1.715142 6.339958 9.530209 4.984417 5.918966 18 C 2.543650 6.355802 8.782928 4.081286 5.337498 19 C 8.190297 11.585777 12.261002 7.989882 9.170500 20 C 3.983503 7.641127 9.482814 4.759613 6.048881 21 C 4.700518 8.731549 10.839023 6.081971 7.041956 22 C 6.074956 9.958224 11.636898 6.969672 7.953081 23 C 6.765800 10.227045 11.220421 6.775627 8.001826 24 C 6.297190 9.318510 9.916050 5.618716 7.141967 25 C 4.981782 7.998134 8.977037 4.480358 6.117871 26 C 5.265523 2.375785 3.626384 2.357951 3.023890 27 C 6.424482 3.625302 2.348207 2.647751 3.667839 28 C 7.594248 4.079387 1.343648 4.033500 4.688282 29 C 7.840137 3.617692 2.351920 4.946945 5.164066 30 C 6.926091 2.344010 3.609401 4.797782 4.726218 31 C 5.605760 1.355196 4.068102 3.686298 3.693444 32 H 7.985891 6.939518 6.856056 4.792244 3.124365 33 H 6.789759 3.441047 5.053240 4.292454 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225526 35 H 2.843151 2.290318 6.229223 3.356639 4.118173 36 H 2.449579 7.250178 10.609898 6.048350 6.842614 37 H 4.424841 8.740825 11.367634 6.583237 7.290767 38 H 6.772131 10.820238 12.685221 7.990776 8.800907 39 H 7.122530 9.759209 9.755837 5.806791 7.471001 40 H 4.925251 7.378624 7.967719 3.632103 5.621573 41 H 6.562391 4.514240 2.590502 2.247860 3.777797 42 H 8.873690 4.505365 2.595797 5.991064 6.133625 43 H 7.366603 2.555099 4.509434 5.767361 5.456929 44 H 4.157039 2.315205 6.148261 3.360971 2.073204 45 H 3.491428 3.841729 6.773303 2.726984 2.042216 46 H 4.211109 4.652774 5.473998 2.623820 5.181772 47 H 3.465798 4.391635 6.574591 3.942371 5.961596 48 H 4.611158 3.471375 4.882538 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434646 6.429270 0.000000 9 N 9.178073 11.261136 7.633483 0.000000 10 C 1.321678 1.358174 5.728691 9.946100 0.000000 11 C 2.204004 1.321411 5.667072 11.340655 2.086282 12 C 2.432035 3.602659 3.376792 10.053723 3.471244 13 C 3.301940 4.417500 2.973568 10.018733 4.295436 14 C 4.608445 5.901381 2.478528 10.053491 5.729353 15 C 5.741658 6.939646 3.172841 10.364801 6.787842 16 C 4.703141 6.428531 1.304543 8.894709 5.976556 17 C 6.014584 8.032204 2.306601 7.760989 7.330973 18 C 5.229327 7.360724 1.378566 6.863256 6.534604 19 C 8.242598 10.384614 6.487647 1.162970 9.095859 20 C 5.618641 7.859327 2.462813 5.393771 6.839194 21 C 6.527127 8.782891 3.732503 4.832395 7.702819 22 C 7.254015 9.505561 4.877743 3.510052 8.320532 23 C 7.185679 9.394210 5.090325 2.592351 8.158647 24 C 6.367241 8.532807 4.251914 3.511815 7.342836 25 C 5.532768 7.727630 2.870871 4.834555 6.643140 26 C 4.040229 4.387076 4.430797 11.355581 4.673327 27 C 4.418609 4.497351 5.187958 11.523987 4.802086 28 C 5.508329 5.082053 6.537527 12.838378 5.656925 29 C 6.200749 5.544852 7.212197 13.928789 6.332930 30 C 5.938001 5.451334 6.692971 13.799926 6.235319 31 C 4.926528 4.892788 5.367634 12.579613 5.455469 32 H 2.100652 2.150704 6.345828 9.643919 1.081798 33 H 3.232811 2.148434 6.164830 12.287090 3.146260 34 H 3.236932 5.018445 1.923268 8.170294 4.374820 35 H 5.085781 6.138601 3.322419 10.949544 6.146258 36 H 6.883014 8.920792 3.350368 7.716596 8.183120 37 H 6.890717 9.102527 4.073081 5.635881 8.091136 38 H 8.082434 10.314777 5.836248 3.491381 9.116766 39 H 6.632084 8.682410 4.891999 3.495051 7.487176 40 H 5.126843 7.214383 2.524149 5.648954 6.214511 41 H 4.205640 4.556727 4.930908 10.716222 4.600329 42 H 7.149780 6.273209 8.285406 14.930584 7.160742 43 H 6.734090 6.123883 7.453805 14.712527 7.004729 44 H 3.259346 3.960024 4.091316 10.986347 4.117526 45 H 2.515486 4.185657 2.765592 9.230696 3.745523 46 H 5.641786 6.968399 2.991349 9.638848 6.671273 47 H 6.638334 7.928666 3.469661 10.542128 7.746927 48 H 6.090854 6.953588 4.180231 11.327965 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386282 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969474 2.523073 1.504214 2.481358 17 C 7.211728 4.789072 4.819101 3.915589 4.673555 18 C 6.672459 4.387706 4.272789 3.671321 4.347499 19 C 10.377964 8.975821 8.934452 8.921990 9.263425 20 C 7.387284 5.369411 5.286382 4.934340 5.478752 21 C 8.374894 6.411902 6.531474 6.147080 6.769750 22 C 9.255031 7.492895 7.598797 7.345471 7.885333 23 C 9.259099 7.685863 7.634345 7.544826 7.934193 24 C 8.374577 6.841796 6.603038 6.599905 6.872078 25 C 7.397430 5.642475 5.347170 5.237727 5.561899 26 C 3.316195 2.517892 1.524981 2.537841 2.998737 27 C 3.735557 3.585940 2.534092 3.623079 3.665548 28 C 4.403932 4.727780 3.809470 4.770807 4.657941 29 C 4.715025 5.087901 4.353908 5.125970 5.096590 30 C 4.383791 4.399083 3.851565 4.424419 4.637556 31 C 3.688591 3.113799 2.564737 3.127534 3.617182 32 H 3.130947 4.457736 5.221278 6.632455 7.638492 33 H 1.081084 2.861280 3.589948 4.875656 5.919123 34 H 4.381079 2.658089 1.923804 2.480358 3.077310 35 H 4.916033 2.739052 2.169165 1.093557 2.154789 36 H 8.130265 5.747214 5.878399 4.951789 5.672668 37 H 8.615787 6.563376 6.822478 6.313264 7.047945 38 H 10.091278 8.353774 8.560457 8.276656 8.864352 39 H 8.625354 7.299622 6.944807 7.075908 7.213851 40 H 6.849605 5.155450 4.630762 4.613397 4.789715 41 H 4.018562 3.824975 2.724823 3.863037 3.818560 42 H 5.547995 6.136044 5.437770 6.176810 6.060449 43 H 5.032424 5.080069 4.700885 5.099367 5.350146 44 H 2.725446 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076298 4.224451 2.785716 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248319 5.759071 10.299705 6.767792 27 C 4.873461 7.239192 6.556104 10.533275 7.373753 28 C 6.128309 8.532100 7.909044 11.868537 8.753721 29 C 6.579229 8.992132 8.556429 12.919283 9.552184 30 C 5.874461 8.221720 7.968682 12.739379 9.100331 31 C 4.532895 6.859827 6.616178 11.498359 7.771877 32 H 6.759464 7.926038 7.041829 8.887149 7.135276 33 H 5.733877 7.630305 7.224156 11.294895 8.086356 34 H 2.436319 4.187177 3.172122 7.107401 3.783532 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829346 2.742437 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883229 4.633996 2.675818 3.408380 40 H 3.782286 4.034056 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276849 9.768496 6.907812 42 H 7.643536 10.058874 9.632880 13.936939 10.622502 43 H 6.519902 8.782626 8.670870 13.633830 9.877282 44 H 3.386224 5.145634 5.014328 9.892364 6.135866 45 H 2.552528 3.923292 3.538364 8.138927 4.486229 46 H 2.767249 4.799248 4.189990 8.574635 5.085819 47 H 2.690991 4.482871 4.394824 9.432156 5.580346 48 H 3.436270 5.707380 5.404081 10.242605 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040300 9.082602 9.038864 7.930650 6.719307 27 C 8.705473 9.614348 9.370979 8.149443 7.063844 28 C 10.088793 10.997931 10.730237 9.486761 8.425420 29 C 10.851025 11.859848 11.718466 10.529481 9.386763 30 C 10.333767 11.442489 11.463915 10.369435 9.137855 31 C 8.979635 10.112098 10.194818 9.152675 7.889547 32 H 7.905823 8.355931 8.091654 7.332385 6.823913 33 H 9.102261 10.066492 10.126392 9.223647 8.166948 34 H 5.112896 6.007121 5.854242 4.737397 3.545478 35 H 6.804308 8.074511 8.404141 7.546730 6.171442 36 H 2.932481 4.252814 5.275413 5.287552 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051278 8.676757 7.403515 6.419207 42 H 11.928314 12.926138 12.755879 11.546288 10.425409 43 H 11.064429 12.225358 12.329757 11.281028 10.016768 44 H 7.100246 8.259302 8.573394 7.796336 6.559601 45 H 5.426218 6.528714 6.830067 6.111406 4.920025 46 H 6.442879 7.429725 7.308391 6.150484 4.920333 47 H 6.778481 7.934061 8.088432 7.122542 5.810885 48 H 7.832888 8.935626 8.935816 7.822522 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645135 5.637825 6.466853 7.232456 7.238922 33 H 3.156611 3.668835 4.082603 4.086021 3.621150 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042398 5.000503 5.057352 4.104271 36 H 7.302355 8.315329 9.603056 10.032400 9.217270 37 H 8.342488 9.148859 10.519229 11.167792 10.526108 38 H 10.060725 10.638006 12.023845 12.856394 12.392945 39 H 8.154345 8.188471 9.471584 10.606710 10.588451 40 H 5.900451 6.128585 7.467381 8.477608 8.320628 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.323999 3.654296 4.734716 5.439762 5.222874 47 H 4.008386 4.727610 5.639641 5.960342 5.406270 48 H 2.666759 3.192206 3.928295 4.235703 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495172 0.000000 33 H 3.120137 4.161997 0.000000 34 H 4.435994 5.005960 4.958725 0.000000 35 H 2.832798 7.123842 4.789518 3.483054 0.000000 36 H 7.857479 8.727993 8.554361 5.229405 5.206396 37 H 9.148629 8.359688 9.279044 5.640867 6.817419 38 H 11.046511 9.108839 10.906923 7.030406 8.943289 39 H 9.448887 7.389506 9.498222 5.025208 8.085036 40 H 7.131744 6.464356 7.579242 2.761419 5.629918 41 H 3.369445 5.293502 4.221855 3.170550 4.522595 42 H 3.390731 8.017080 4.853220 6.933335 6.064456 43 H 2.136241 8.028731 4.130995 6.557886 4.576313 44 H 2.806421 5.154478 2.687440 3.641699 2.564515 45 H 4.106435 4.594265 3.791863 2.555331 3.019863 46 H 4.248282 7.414985 6.252114 2.655729 3.062789 47 H 4.428776 8.594208 6.840471 3.887190 2.514402 48 H 3.065553 7.890626 5.742572 3.750287 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313403 0.000000 38 H 4.713310 2.457659 0.000000 39 H 6.301538 4.959275 4.305051 0.000000 40 H 4.762317 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811213 10.096630 7.340865 5.439253 42 H 11.095208 12.250939 13.928005 11.582108 9.495988 43 H 9.728925 11.173597 13.144608 11.552252 9.241151 44 H 6.036964 7.111140 9.066920 8.311471 6.116843 45 H 4.829008 5.526278 7.347027 6.683716 4.608220 46 H 5.810307 6.879189 8.455287 6.376680 4.040576 47 H 5.373033 6.965489 8.863758 7.540667 5.153453 48 H 6.703476 8.112981 9.925168 8.087692 5.702450 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085394 1.772527 0.000000 46 H 3.495121 6.394536 6.057683 4.767561 4.406541 47 H 4.897048 6.874101 5.985671 4.912791 4.822187 48 H 3.556631 5.132392 4.544116 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587455581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000009 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1103 309. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000104 -0.000000082 -0.000000182 2 9 0.000000206 0.000000552 0.000000333 3 9 0.000000257 0.000000887 0.000000203 4 8 0.000000063 0.000000116 -0.000000033 5 7 0.000000040 0.000000081 0.000000336 6 7 0.000000176 -0.000000213 0.000000623 7 7 0.000000094 0.000000009 0.000000823 8 7 -0.000000114 -0.000000103 -0.000000299 9 7 -0.000000444 -0.000001273 -0.000000668 10 6 0.000000164 -0.000000097 0.000000592 11 6 0.000000289 0.000000238 0.000000768 12 6 0.000000078 -0.000000038 0.000000310 13 6 0.000000093 0.000000324 0.000000116 14 6 0.000000026 0.000000213 -0.000000092 15 6 0.000000029 0.000000419 -0.000000313 16 6 0.000000088 0.000000014 -0.000000176 17 6 -0.000000186 -0.000000323 -0.000000324 18 6 -0.000000199 -0.000000378 -0.000000260 19 6 -0.000000324 -0.000001171 -0.000000542 20 6 -0.000000211 -0.000000562 -0.000000329 21 6 -0.000000262 -0.000000761 -0.000000406 22 6 -0.000000254 -0.000001008 -0.000000490 23 6 -0.000000365 -0.000000917 -0.000000485 24 6 -0.000000276 -0.000000700 -0.000000503 25 6 -0.000000166 -0.000000570 -0.000000435 26 6 0.000000116 0.000000516 0.000000199 27 6 0.000000194 0.000000584 0.000000136 28 6 0.000000175 0.000000819 0.000000280 29 6 0.000000271 0.000000970 0.000000344 30 6 0.000000298 0.000000857 0.000000356 31 6 0.000000182 0.000000656 0.000000288 32 1 0.000000098 -0.000000276 0.000000717 33 1 0.000000245 0.000000309 0.000000763 34 1 -0.000000047 -0.000000005 -0.000000015 35 1 0.000000052 0.000000348 -0.000000023 36 1 -0.000000157 -0.000000513 -0.000000356 37 1 -0.000000258 -0.000000809 -0.000000362 38 1 -0.000000347 -0.000001155 -0.000000479 39 1 -0.000000263 -0.000000691 -0.000000527 40 1 -0.000000181 -0.000000339 -0.000000431 41 1 0.000000122 0.000000478 0.000000083 42 1 0.000000329 0.000001128 0.000000419 43 1 0.000000305 0.000000973 0.000000462 44 1 0.000000126 0.000000174 0.000000365 45 1 0.000000020 -0.000000083 0.000000301 46 1 -0.000000021 0.000000359 -0.000000391 47 1 -0.000000023 0.000000433 -0.000000445 48 1 0.000000067 0.000000613 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000028 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= 9.09D-12 DEPred=-7.10D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.60250477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14115 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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=-6.449439D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977249 6.694371 2 9 0 -2.005373 10.811607 2.790467 3 9 0 2.380431 9.362866 -0.051220 4 8 0 1.084755 8.431528 4.468648 5 7 0 1.112909 11.207000 5.095352 6 7 0 2.111532 10.935098 5.962639 7 7 0 2.702786 12.624637 4.577915 8 7 0 -0.487056 7.380678 6.491407 9 7 0 3.763372 4.203121 11.978397 10 6 0 3.037983 11.809905 5.611594 11 6 0 1.483551 12.211763 4.279368 12 6 0 -0.111175 10.438711 5.109425 13 6 0 -0.054417 9.196620 4.176825 14 6 0 -1.350908 8.340588 4.375885 15 6 0 -1.363107 7.114365 3.453561 16 6 0 -1.472198 7.893354 5.806945 17 6 0 -2.182725 7.278565 8.051756 18 6 0 -0.862547 7.032625 7.771373 19 6 0 2.980396 4.686037 11.266891 20 6 0 0.125103 6.437945 8.682746 21 6 0 -0.109186 6.369119 10.064295 22 6 0 0.820810 5.793651 10.914438 23 6 0 2.016784 5.278594 10.393130 24 6 0 2.266418 5.349685 9.015735 25 6 0 1.326842 5.924527 8.174058 26 6 0 0.065211 9.648515 2.725257 27 6 0 1.182089 9.293446 1.967006 28 6 0 1.293244 9.720937 0.652486 29 6 0 0.324971 10.502240 0.040651 30 6 0 -0.793883 10.863897 0.784491 31 6 0 -0.902677 10.436143 2.097904 32 1 0 3.987976 11.865135 6.126130 33 1 0 0.841866 12.607238 3.504395 34 1 0 0.914044 7.995902 5.326339 35 1 0 -2.211644 8.972414 4.139677 36 1 0 -2.732900 7.070630 8.958191 37 1 0 -1.018908 6.784560 10.485369 38 1 0 0.632227 5.747680 11.981606 39 1 0 3.191810 4.952194 8.612750 40 1 0 1.515707 5.973322 7.107558 41 1 0 1.958476 8.684677 2.413069 42 1 0 0.446204 10.817714 -0.989487 43 1 0 -1.583706 11.472972 0.358735 44 1 0 -0.939514 11.090522 4.826719 45 1 0 -0.259667 10.114531 6.140913 46 1 0 -0.479550 6.497709 3.633355 47 1 0 -2.255036 6.509367 3.635958 48 1 0 -1.366246 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793263 0.000000 5 N 5.441768 3.897757 5.612009 2.845487 0.000000 6 N 5.920277 5.198734 6.221794 3.090978 1.350321 7 N 7.628560 5.352458 5.672032 4.495789 2.192064 8 N 2.556261 5.270059 7.413334 2.768832 4.376025 9 N 9.350309 12.703093 13.162339 9.025007 10.171312 10 C 7.203514 5.864366 6.203856 4.066307 2.082285 11 C 6.599082 4.043496 5.260665 3.805922 1.346386 12 C 4.088020 3.017384 5.830763 2.422731 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879388 2.439124 3.847641 15 C 3.716403 3.810747 5.599403 2.959282 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715143 6.339953 9.530211 4.984417 5.918964 18 C 2.543650 6.355799 8.782931 4.081287 5.337501 19 C 8.190297 11.585779 12.261008 7.989885 9.170516 20 C 3.983503 7.641126 9.482817 4.759614 6.048888 21 C 4.700519 8.731541 10.839019 6.081964 7.041946 22 C 6.074956 9.958217 11.636896 6.969668 7.953076 23 C 6.765799 10.227046 11.220426 6.775630 8.001840 24 C 6.297189 9.318517 9.916062 5.618727 7.141998 25 C 4.981781 7.998141 8.977049 4.480371 6.117901 26 C 5.265521 2.375785 3.626384 2.357952 3.023887 27 C 6.424482 3.625302 2.348207 2.647751 3.667836 28 C 7.594248 4.079387 1.343649 4.033501 4.688279 29 C 7.840135 3.617692 2.351920 4.946946 5.164062 30 C 6.926088 2.344010 3.609401 4.797782 4.726214 31 C 5.605756 1.355196 4.068102 3.686298 3.693440 32 H 7.985893 6.939511 6.856034 4.792244 3.124365 33 H 6.789744 3.441040 5.053269 4.292474 2.136650 34 H 4.112713 4.783496 5.739078 0.977009 3.225531 35 H 2.843150 2.290315 6.229223 3.356639 4.118172 36 H 2.449580 7.250174 10.609900 6.048349 6.842611 37 H 4.424842 8.740809 11.367623 6.583223 7.290740 38 H 6.772132 10.820228 12.685215 7.990767 8.800893 39 H 7.122528 9.759222 9.755856 5.806809 7.471045 40 H 4.925248 7.378637 7.967738 3.632127 5.621619 41 H 6.562393 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133620 43 H 7.366598 2.555098 4.509434 5.767361 5.456924 44 H 4.157027 2.315205 6.148261 3.360971 2.073203 45 H 3.491422 3.841730 6.773302 2.726983 2.042217 46 H 4.211113 4.652775 5.474003 2.623818 5.181774 47 H 3.465805 4.391634 6.574594 3.942369 5.961596 48 H 4.611163 3.471376 4.882540 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434654 6.429281 0.000000 9 N 9.178096 11.261169 7.633483 0.000000 10 C 1.321678 1.358174 5.728702 9.946133 0.000000 11 C 2.204004 1.321411 5.667080 11.340678 2.086282 12 C 2.432036 3.602659 3.376793 10.053730 3.471245 13 C 3.301935 4.417504 2.973569 10.018737 4.295435 14 C 4.608444 5.901383 2.478528 10.053491 5.729354 15 C 5.741654 6.939651 3.172838 10.364795 6.787842 16 C 4.703145 6.428534 1.304543 8.894709 5.976560 17 C 6.014590 8.032203 2.306602 7.760988 7.330978 18 C 5.229336 7.360731 1.378566 6.863255 6.534614 19 C 8.242620 10.384644 6.487646 1.162970 9.095890 20 C 5.618654 7.859341 2.462813 5.393770 6.839211 21 C 6.527123 8.782884 3.732501 4.832395 7.702816 22 C 7.254016 9.505562 4.877742 3.510052 8.320536 23 C 7.185699 9.394236 5.090325 2.592351 8.158674 24 C 6.367278 8.532854 4.251915 3.511815 7.342884 25 C 5.532805 7.727673 2.870873 4.834555 6.643185 26 C 4.040219 4.387076 4.430798 11.355585 4.673319 27 C 4.418594 4.497354 5.187960 11.523992 4.802075 28 C 5.508312 5.082053 6.537529 12.838383 5.656911 29 C 6.200735 5.544848 7.212198 13.928794 6.332916 30 C 5.937990 5.451327 6.692971 13.799930 6.235307 31 C 4.926519 4.892782 5.367633 12.579616 5.455459 32 H 2.100652 2.150704 6.345841 9.643959 1.081798 33 H 3.232811 2.148434 6.164836 12.287111 3.146260 34 H 3.236932 5.018458 1.923269 8.170296 4.374826 35 H 5.085782 6.138600 3.322419 10.949544 6.146257 36 H 6.883020 8.920790 3.350368 7.716593 8.183125 37 H 6.890697 9.102500 4.073076 5.635881 8.091115 38 H 8.082426 10.314766 5.836245 3.491381 9.116759 39 H 6.632136 8.682477 4.892002 3.495051 7.487243 40 H 5.126897 7.214447 2.524153 5.648954 6.214575 41 H 4.205624 4.556735 4.930912 10.716227 4.600320 42 H 7.149766 6.273204 8.285407 14.930588 7.160727 43 H 6.734081 6.123874 7.453804 14.712530 7.004717 44 H 3.259348 3.960021 4.091314 10.986352 4.117526 45 H 2.515492 4.185657 2.765593 9.230701 3.745527 46 H 5.641781 6.968407 2.991346 9.638841 6.671274 47 H 6.638332 7.928669 3.469658 10.542120 7.746927 48 H 6.090847 6.953591 4.180228 11.327959 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481359 17 C 7.211722 4.789066 4.819100 3.915589 4.673557 18 C 6.672462 4.387704 4.272788 3.671321 4.347498 19 C 10.377985 8.975826 8.934455 8.921989 9.263419 20 C 7.387293 5.369411 5.286383 4.934339 5.478749 21 C 8.374884 6.411889 6.531467 6.147078 6.769750 22 C 9.255027 7.492887 7.598792 7.345469 7.885332 23 C 9.259117 7.685867 7.634347 7.544825 7.934188 24 C 8.374615 6.841812 6.603048 6.599906 6.872070 25 C 7.397466 5.642492 5.347180 5.237729 5.561891 26 C 3.316201 2.517892 1.524981 2.537842 2.998739 27 C 3.735568 3.585939 2.534092 3.623080 3.665551 28 C 4.403941 4.727779 3.809470 4.770808 4.657944 29 C 4.715029 5.087900 4.353908 5.125970 5.096592 30 C 4.383790 4.399083 3.851565 4.424418 4.637557 31 C 3.688590 3.113799 2.564737 3.127533 3.617183 32 H 3.130946 4.457736 5.221275 6.632456 7.638490 33 H 1.081084 2.861279 3.589958 4.875659 5.919133 34 H 4.381092 2.658089 1.923804 2.480358 3.077308 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878398 4.951789 5.672671 37 H 8.615758 6.563351 6.822463 6.313259 7.047948 38 H 10.091263 8.353759 8.560449 8.276653 8.864353 39 H 8.625409 7.299648 6.944823 7.075911 7.213840 40 H 6.849660 5.155481 4.630781 4.613400 4.789702 41 H 4.018576 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060451 43 H 5.032420 5.080069 4.700885 5.099365 5.350146 44 H 2.725440 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176175 46 H 6.076308 4.224450 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767793 27 C 4.873462 7.239192 6.556105 10.533280 7.373755 28 C 6.128309 8.532101 7.909045 11.868542 8.753723 29 C 6.579228 8.992131 8.556429 12.919287 9.552185 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759470 7.926047 7.041842 8.887187 7.135297 33 H 5.733876 7.630295 7.224156 11.294914 8.086361 34 H 2.436319 4.187177 3.172123 7.107403 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742441 2.729791 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034051 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768501 6.907816 42 H 7.643535 10.058873 9.632880 13.936943 10.622503 43 H 6.519900 8.782622 8.670868 13.633833 9.877282 44 H 3.386219 5.145624 5.014323 9.892367 6.135864 45 H 2.552527 3.923287 3.538362 8.138932 4.486229 46 H 2.767249 4.799251 4.189989 8.574628 5.085816 47 H 2.690992 4.482875 4.394824 9.432148 5.580343 48 H 3.436270 5.707382 5.404080 10.242599 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038867 7.930660 6.719317 27 C 8.705467 9.614344 9.370983 8.149454 7.063855 28 C 10.088788 10.997928 10.730240 9.486772 8.425431 29 C 10.851019 11.859844 11.718470 10.529491 9.386773 30 C 10.333760 11.442484 11.463918 10.369444 9.137863 31 C 8.979627 10.112092 10.194820 9.152684 7.889555 32 H 7.905825 8.355940 8.091687 7.332439 6.823962 33 H 9.102248 10.066486 10.126407 9.223681 8.166980 34 H 5.112890 6.007116 5.854244 4.737407 3.545490 35 H 6.804306 8.074509 8.404141 7.546732 6.171445 36 H 2.932484 4.252815 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051276 8.676761 7.403527 6.419220 42 H 11.928308 12.926134 12.755882 11.546298 10.425418 43 H 11.064422 12.225353 12.329758 11.281036 10.016776 44 H 7.100232 8.259291 8.573397 7.796350 6.559614 45 H 5.426203 6.528704 6.830071 6.111421 4.920043 46 H 6.442879 7.429724 7.308384 6.150473 4.920322 47 H 6.778485 7.934062 8.088425 7.122529 5.810872 48 H 7.832888 8.935624 8.935811 7.822515 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466834 7.232438 7.238907 33 H 3.156627 3.668860 4.082629 4.086040 3.621159 34 H 3.196447 3.611175 4.996442 5.879391 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104269 36 H 7.302354 8.315330 9.603056 10.032399 9.217268 37 H 8.342475 9.148847 10.519217 11.167779 10.526094 38 H 10.060716 10.637999 12.023838 12.856386 12.392936 39 H 8.154362 8.188489 9.471602 10.606727 10.588466 40 H 5.900469 6.128605 7.467400 8.477625 8.320643 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988564 4.928001 4.985123 4.051195 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324002 3.654301 4.734721 5.439766 5.222876 47 H 4.008387 4.727613 5.639643 5.960344 5.406270 48 H 2.666761 3.192208 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495161 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005965 4.958740 0.000000 35 H 2.832796 7.123842 4.789515 3.483055 0.000000 36 H 7.857476 8.728002 8.554347 5.229405 5.206397 37 H 9.148614 8.359670 9.279011 5.640854 6.817414 38 H 11.046502 9.108836 10.906905 7.030399 8.943287 39 H 9.448902 7.389581 9.498274 5.025224 8.085040 40 H 7.131760 6.464424 7.579293 2.761444 5.629922 41 H 3.369445 5.293487 4.221883 3.170551 4.522596 42 H 3.390731 8.017060 4.853238 6.933336 6.064454 43 H 2.136240 8.028717 4.130998 6.557886 4.576311 44 H 2.806422 5.154479 2.687431 3.641698 2.564512 45 H 4.106436 4.594269 3.791858 2.555331 3.019866 46 H 4.248284 7.414984 6.252129 2.655726 3.062789 47 H 4.428776 8.594208 6.840478 3.887189 2.514401 48 H 3.065555 7.890619 5.742585 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301531 4.959275 4.305050 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212965 8.811203 10.096623 7.340885 5.439276 42 H 11.095207 12.250926 13.927997 11.582125 9.496004 43 H 9.728921 11.173582 13.144599 11.552267 9.241165 44 H 6.036954 7.111113 9.066903 8.311494 6.116868 45 H 4.829003 5.526251 7.347010 6.683741 4.608250 46 H 5.810309 6.879192 8.455287 6.376666 4.040559 47 H 5.373037 6.965499 8.863764 7.540648 5.153431 48 H 6.703479 8.112982 9.925167 8.087682 5.702439 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199675 6.085394 1.772528 0.000000 46 H 3.495126 6.394540 6.057685 4.767559 4.406540 47 H 4.897052 6.874103 5.985670 4.912788 4.822188 48 H 3.556633 5.132394 4.544117 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584254744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000010 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1365. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3254 381. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000038 -0.000000080 -0.000000247 2 9 0.000000183 0.000000581 0.000000306 3 9 0.000000216 0.000000890 0.000000239 4 8 0.000000009 0.000000173 0.000000044 5 7 0.000000172 0.000000026 0.000000592 6 7 0.000000030 -0.000000143 0.000000424 7 7 0.000000236 0.000000071 0.000000787 8 7 -0.000000051 -0.000000200 -0.000000148 9 7 -0.000000417 -0.000001294 -0.000000639 10 6 0.000000115 -0.000000153 0.000000748 11 6 0.000000160 0.000000122 0.000000621 12 6 0.000000088 0.000000171 0.000000333 13 6 0.000000063 0.000000163 0.000000102 14 6 0.000000039 0.000000308 -0.000000098 15 6 0.000000001 0.000000427 -0.000000309 16 6 -0.000000163 0.000000018 -0.000000181 17 6 -0.000000093 -0.000000384 -0.000000303 18 6 -0.000000094 -0.000000345 -0.000000343 19 6 -0.000000223 -0.000001217 -0.000000448 20 6 -0.000000207 -0.000000553 -0.000000418 21 6 -0.000000264 -0.000000812 -0.000000427 22 6 -0.000000481 -0.000000909 -0.000000410 23 6 -0.000000321 -0.000000929 -0.000000584 24 6 -0.000000235 -0.000000700 -0.000000614 25 6 -0.000000275 -0.000000459 -0.000000422 26 6 0.000000159 0.000000482 0.000000185 27 6 0.000000137 0.000000577 0.000000190 28 6 0.000000265 0.000000804 0.000000210 29 6 0.000000274 0.000000950 0.000000360 30 6 0.000000245 0.000000882 0.000000387 31 6 0.000000210 0.000000644 0.000000288 32 1 0.000000127 -0.000000265 0.000000732 33 1 0.000000244 0.000000324 0.000000732 34 1 0.000000008 0.000000001 -0.000000120 35 1 0.000000075 0.000000331 -0.000000005 36 1 -0.000000210 -0.000000471 -0.000000381 37 1 -0.000000243 -0.000000859 -0.000000350 38 1 -0.000000348 -0.000001184 -0.000000452 39 1 -0.000000231 -0.000000672 -0.000000524 40 1 -0.000000146 -0.000000339 -0.000000380 41 1 0.000000117 0.000000462 0.000000094 42 1 0.000000328 0.000001139 0.000000404 43 1 0.000000311 0.000000984 0.000000445 44 1 0.000000131 0.000000159 0.000000444 45 1 0.000000059 -0.000000111 0.000000232 46 1 -0.000000013 0.000000353 -0.000000383 47 1 -0.000000012 0.000000428 -0.000000452 48 1 0.000000063 0.000000609 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000444 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 0.000000031 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= -4.91D-11 DEPred=-6.45D-12 R= 7.62D+00 Trust test= 7.62D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.76639567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 -0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00000 0.00000 1.26254 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 0.00000 0.00000 0.00000 0.00000 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56874 -0.00000 0.00000 -0.00001 -0.00001 -1.56875 D15 2.56798 -0.00000 0.00000 -0.00001 -0.00001 2.56797 D16 0.52850 -0.00000 0.00000 -0.00001 -0.00001 0.52849 D17 1.53702 -0.00000 0.00000 -0.00002 -0.00002 1.53700 D18 -0.60945 -0.00000 0.00000 -0.00002 -0.00002 -0.60947 D19 -2.64893 -0.00000 0.00000 -0.00002 -0.00002 -2.64894 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11620 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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=-7.079451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977247 6.694372 2 9 0 -2.005374 10.811613 2.790467 3 9 0 2.380423 9.362856 -0.051223 4 8 0 1.084751 8.431529 4.468647 5 7 0 1.112913 11.206996 5.095353 6 7 0 2.111526 10.935099 5.962653 7 7 0 2.702806 12.624615 4.577913 8 7 0 -0.487058 7.380682 6.491408 9 7 0 3.763379 4.203133 11.978397 10 6 0 3.037987 11.809895 5.611606 11 6 0 1.483572 12.211746 4.279359 12 6 0 -0.111174 10.438714 5.109424 13 6 0 -0.054420 9.196622 4.176824 14 6 0 -1.350912 8.340592 4.375887 15 6 0 -1.363116 7.114370 3.453562 16 6 0 -1.472201 7.893357 5.806946 17 6 0 -2.182727 7.278562 8.051756 18 6 0 -0.862548 7.032625 7.771373 19 6 0 2.980402 4.686046 11.266890 20 6 0 0.125102 6.437947 8.682745 21 6 0 -0.109198 6.369094 10.064291 22 6 0 0.820801 5.793630 10.914434 23 6 0 2.016788 5.278601 10.393129 24 6 0 2.266434 5.349717 9.015738 25 6 0 1.326855 5.924557 8.174061 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182084 9.293442 1.967004 28 6 0 1.293239 9.720931 0.652484 29 6 0 0.324967 10.502236 0.040649 30 6 0 -0.793885 10.863898 0.784490 31 6 0 -0.902679 10.436146 2.097903 32 1 0 3.987976 11.865124 6.126151 33 1 0 0.841896 12.607215 3.504375 34 1 0 0.914040 7.995903 5.326339 35 1 0 -2.211648 8.972420 4.139680 36 1 0 -2.732903 7.070627 8.958190 37 1 0 -1.018930 6.784512 10.485364 38 1 0 0.632208 5.747638 11.981600 39 1 0 3.191836 4.952249 8.612754 40 1 0 1.515730 5.973371 7.107563 41 1 0 1.958469 8.684671 2.413067 42 1 0 0.446200 10.817710 -0.989489 43 1 0 -1.583707 11.472975 0.358734 44 1 0 -0.939510 11.090528 4.826718 45 1 0 -0.259669 10.114535 6.140911 46 1 0 -0.479559 6.497712 3.633354 47 1 0 -2.255045 6.509374 3.635960 48 1 0 -1.366256 7.421436 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441773 3.897761 5.612012 2.845482 0.000000 6 N 5.920275 5.198739 6.221813 3.090984 1.350321 7 N 7.628566 5.352466 5.672028 4.495777 2.192064 8 N 2.556261 5.270061 7.413331 2.768831 4.376021 9 N 9.350310 12.703093 13.162335 9.025005 10.171301 10 C 7.203513 5.864373 6.203871 4.066305 2.082285 11 C 6.599091 4.043502 5.260652 3.805906 1.346386 12 C 4.088027 3.017384 5.830763 2.422731 1.445284 13 C 4.036470 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879386 2.439124 3.847640 15 C 3.716399 3.810747 5.599400 2.959284 5.057251 16 C 1.738193 4.230796 7.163818 2.935759 4.262556 17 C 1.715142 6.339958 9.530209 4.984417 5.918966 18 C 2.543650 6.355802 8.782929 4.081287 5.337499 19 C 8.190298 11.585779 12.261003 7.989884 9.170505 20 C 3.983503 7.641128 9.482814 4.759613 6.048883 21 C 4.700518 8.731551 10.839024 6.081972 7.041960 22 C 6.074956 9.958225 11.636899 6.969673 7.953085 23 C 6.765800 10.227047 11.220421 6.775628 8.001830 24 C 6.297190 9.318511 9.916050 5.618716 7.141970 25 C 4.981782 7.998134 8.977037 4.480358 6.117873 26 C 5.265523 2.375785 3.626384 2.357951 3.023890 27 C 6.424482 3.625302 2.348207 2.647751 3.667839 28 C 7.594248 4.079387 1.343648 4.033501 4.688282 29 C 7.840137 3.617692 2.351920 4.946946 5.164066 30 C 6.926091 2.344010 3.609401 4.797782 4.726218 31 C 5.605759 1.355196 4.068102 3.686298 3.693444 32 H 7.985890 6.939518 6.856058 4.792244 3.124366 33 H 6.789759 3.441046 5.053238 4.292453 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225527 35 H 2.843151 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250178 10.609898 6.048350 6.842614 37 H 4.424841 8.740827 11.367635 6.583238 7.290771 38 H 6.772131 10.820240 12.685223 7.990777 8.800912 39 H 7.122530 9.759209 9.755836 5.806791 7.471003 40 H 4.925250 7.378623 7.967717 3.632102 5.621573 41 H 6.562391 4.514240 2.590502 2.247860 3.777797 42 H 8.873689 4.505365 2.595797 5.991065 6.133625 43 H 7.366602 2.555099 4.509434 5.767361 5.456929 44 H 4.157038 2.315205 6.148261 3.360971 2.073204 45 H 3.491427 3.841729 6.773303 2.726984 2.042216 46 H 4.211110 4.652774 5.473998 2.623820 5.181773 47 H 3.465799 4.391635 6.574591 3.942371 5.961596 48 H 4.611159 3.471375 4.882538 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434648 6.429271 0.000000 9 N 9.178080 11.261143 7.633484 0.000000 10 C 1.321678 1.358174 5.728693 9.946107 0.000000 11 C 2.204004 1.321411 5.667073 11.340660 2.086282 12 C 2.432036 3.602659 3.376793 10.053727 3.471245 13 C 3.301941 4.417500 2.973569 10.018735 4.295437 14 C 4.608445 5.901380 2.478528 10.053492 5.729353 15 C 5.741659 6.939646 3.172840 10.364799 6.787843 16 C 4.703142 6.428531 1.304543 8.894710 5.976556 17 C 6.014584 8.032204 2.306601 7.760990 7.330973 18 C 5.229329 7.360725 1.378566 6.863256 6.534605 19 C 8.242604 10.384621 6.487647 1.162970 9.095866 20 C 5.618644 7.859330 2.462813 5.393771 6.839197 21 C 6.527131 8.782895 3.732503 4.832395 7.702823 22 C 7.254020 9.505567 4.877743 3.510052 8.320538 23 C 7.185684 9.394215 5.090325 2.592351 8.158653 24 C 6.367245 8.532810 4.251914 3.511816 7.342840 25 C 5.532771 7.727632 2.870870 4.834555 6.643143 26 C 4.040230 4.387076 4.430797 11.355583 4.673328 27 C 4.418610 4.497350 5.187959 11.523988 4.802086 28 C 5.508330 5.082052 6.537527 12.838380 5.656925 29 C 6.200750 5.544851 7.212197 13.928791 6.332930 30 C 5.938002 5.451333 6.692971 13.799928 6.235319 31 C 4.926528 4.892787 5.367634 12.579615 5.455469 32 H 2.100652 2.150704 6.345830 9.643927 1.081798 33 H 3.232811 2.148434 6.164831 12.287095 3.146260 34 H 3.236934 5.018445 1.923268 8.170295 4.374821 35 H 5.085781 6.138601 3.322419 10.949545 6.146258 36 H 6.883014 8.920793 3.350368 7.716597 8.183120 37 H 6.890721 9.102533 4.073081 5.635881 8.091141 38 H 8.082440 10.314784 5.836248 3.491381 9.116773 39 H 6.632088 8.682413 4.891999 3.495052 7.487180 40 H 5.126845 7.214383 2.524149 5.648955 6.214513 41 H 4.205641 4.556726 4.930909 10.716222 4.600330 42 H 7.149781 6.273208 8.285406 14.930585 7.160743 43 H 6.734091 6.123883 7.453805 14.712529 7.004729 44 H 3.259346 3.960024 4.091317 10.986351 4.117526 45 H 2.515486 4.185657 2.765593 9.230700 3.745523 46 H 5.641787 6.968399 2.991348 9.638846 6.671274 47 H 6.638334 7.928665 3.469660 10.542126 7.746927 48 H 6.090854 6.953588 4.180230 11.327964 6.995640 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386282 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969474 2.523073 1.504214 2.481358 17 C 7.211728 4.789072 4.819101 3.915589 4.673555 18 C 6.672460 4.387707 4.272789 3.671321 4.347498 19 C 10.377969 8.975824 8.934454 8.921990 9.263423 20 C 7.387287 5.369413 5.286383 4.934340 5.478750 21 C 8.374899 6.411905 6.531476 6.147081 6.769748 22 C 9.255036 7.492898 7.598799 7.345471 7.885332 23 C 9.259103 7.685866 7.634346 7.544826 7.934192 24 C 8.374580 6.841798 6.603039 6.599904 6.872076 25 C 7.397432 5.642476 5.347170 5.237727 5.561898 26 C 3.316194 2.517892 1.524981 2.537841 2.998737 27 C 3.735556 3.585940 2.534092 3.623079 3.665548 28 C 4.403931 4.727780 3.809470 4.770807 4.657941 29 C 4.715024 5.087901 4.353908 5.125970 5.096590 30 C 4.383790 4.399083 3.851565 4.424419 4.637556 31 C 3.688590 3.113799 2.564737 3.127534 3.617182 32 H 3.130947 4.457736 5.221278 6.632456 7.638493 33 H 1.081084 2.861280 3.589947 4.875655 5.919122 34 H 4.381079 2.658090 1.923804 2.480358 3.077309 35 H 4.916033 2.739052 2.169165 1.093557 2.154789 36 H 8.130266 5.747214 5.878399 4.951789 5.672668 37 H 8.615792 6.563379 6.822479 6.313264 7.047944 38 H 10.091284 8.353778 8.560459 8.276657 8.864351 39 H 8.625356 7.299623 6.944808 7.075908 7.213849 40 H 6.849605 5.155450 4.630761 4.613396 4.789714 41 H 4.018561 3.824975 2.724823 3.863037 3.818560 42 H 5.547994 6.136044 5.437770 6.176810 6.060449 43 H 5.032423 5.080069 4.700885 5.099366 5.350145 44 H 2.725446 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730017 4.176174 46 H 6.076297 4.224451 2.785717 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248319 5.759071 10.299707 6.767792 27 C 4.873461 7.239192 6.556104 10.533277 7.373753 28 C 6.128309 8.532100 7.909044 11.868538 8.753721 29 C 6.579229 8.992132 8.556429 12.919284 9.552185 30 C 5.874461 8.221719 7.968682 12.739380 9.100331 31 C 4.532894 6.859827 6.616179 11.498360 7.771878 32 H 6.759464 7.926038 7.041831 8.887157 7.135280 33 H 5.733876 7.630306 7.224157 11.294899 8.086358 34 H 2.436318 4.187176 3.172122 7.107402 3.783533 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829346 2.742437 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883229 4.633996 2.675819 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276849 9.768497 6.907813 42 H 7.643535 10.058873 9.632880 13.936940 10.622502 43 H 6.519902 8.782626 8.670870 13.633832 9.877283 44 H 3.386224 5.145634 5.014329 9.892367 6.135867 45 H 2.552528 3.923292 3.538366 8.138931 4.486231 46 H 2.767249 4.799248 4.189989 8.574633 5.085818 47 H 2.690991 4.482871 4.394824 9.432153 5.580344 48 H 3.436270 5.707380 5.404080 10.242603 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040302 9.082604 9.038865 7.930650 6.719307 27 C 8.705474 9.614349 9.370980 8.149443 7.063844 28 C 10.088793 10.997932 10.730237 9.486761 8.425420 29 C 10.851026 11.859849 11.718467 10.529481 9.386763 30 C 10.333768 11.442491 11.463916 10.369435 9.137854 31 C 8.979636 10.112099 10.194819 9.152676 7.889547 32 H 7.905828 8.355938 8.091660 7.332390 6.823916 33 H 9.102265 10.066497 10.126395 9.223649 8.166949 34 H 5.112897 6.007122 5.854242 4.737398 3.545478 35 H 6.804309 8.074512 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275413 5.287552 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257020 9.051279 8.676757 7.403514 6.419207 42 H 11.928315 12.926139 12.755880 11.546287 10.425408 43 H 11.064431 12.225360 12.329758 11.281028 10.016768 44 H 7.100249 8.259305 8.573397 7.796338 6.559602 45 H 5.426221 6.528717 6.830071 6.111408 4.920027 46 H 6.442877 7.429723 7.308389 6.150482 4.920331 47 H 6.778479 7.934059 8.088429 7.122540 5.810884 48 H 7.832887 8.935625 8.935814 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645135 5.637826 6.466854 7.232457 7.238922 33 H 3.156609 3.668832 4.082601 4.086019 3.621148 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104271 36 H 7.302355 8.315329 9.603056 10.032400 9.217270 37 H 8.342490 9.148860 10.519231 11.167793 10.526110 38 H 10.060727 10.638008 12.023847 12.856396 12.392947 39 H 8.154345 8.188470 9.471584 10.606709 10.588451 40 H 5.900450 6.128584 7.467380 8.477607 8.320627 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985122 4.051194 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.323999 3.654297 4.734717 5.439762 5.222874 47 H 4.008386 4.727610 5.639641 5.960342 5.406270 48 H 2.666759 3.192206 3.928295 4.235703 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495173 0.000000 33 H 3.120136 4.161997 0.000000 34 H 4.435994 5.005962 4.958725 0.000000 35 H 2.832798 7.123842 4.789517 3.483054 0.000000 36 H 7.857479 8.727993 8.554361 5.229405 5.206396 37 H 9.148631 8.359693 9.279049 5.640868 6.817420 38 H 11.046513 9.108847 10.906929 7.030408 8.943290 39 H 9.448887 7.389511 9.498224 5.025208 8.085036 40 H 7.131743 6.464358 7.579242 2.761418 5.629917 41 H 3.369445 5.293503 4.221853 3.170550 4.522595 42 H 3.390731 8.017081 4.853217 6.933335 6.064456 43 H 2.136241 8.028732 4.130994 6.557886 4.576313 44 H 2.806421 5.154478 2.687441 3.641699 2.564514 45 H 4.106435 4.594265 3.791863 2.555332 3.019863 46 H 4.248282 7.414986 6.252112 2.655728 3.062789 47 H 4.428776 8.594208 6.840470 3.887190 2.514402 48 H 3.065553 7.890626 5.742571 3.750287 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313402 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301539 4.959275 4.305051 0.000000 40 H 4.762318 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811214 10.096631 7.340865 5.439252 42 H 11.095208 12.250940 13.928007 11.582108 9.495987 43 H 9.728924 11.173598 13.144610 11.552252 9.241150 44 H 6.036964 7.111144 9.066924 8.311472 6.116843 45 H 4.829008 5.526282 7.347031 6.683718 4.608220 46 H 5.810307 6.879187 8.455285 6.376678 4.040574 47 H 5.373032 6.965487 8.863756 7.540665 5.153452 48 H 6.703476 8.112980 9.925166 8.087690 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985222 4.530357 0.000000 45 H 4.567436 7.199675 6.085394 1.772528 0.000000 46 H 3.495121 6.394536 6.057683 4.767561 4.406541 47 H 4.897049 6.874101 5.985670 4.912791 4.822187 48 H 3.556631 5.132392 4.544116 4.416970 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586487542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000014 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000097 -0.000000089 -0.000000174 2 9 0.000000192 0.000000559 0.000000335 3 9 0.000000246 0.000000891 0.000000210 4 8 0.000000055 0.000000120 -0.000000031 5 7 0.000000024 0.000000016 0.000000407 6 7 0.000000165 -0.000000183 0.000000576 7 7 0.000000170 0.000000024 0.000000858 8 7 -0.000000109 -0.000000104 -0.000000313 9 7 -0.000000432 -0.000001278 -0.000000656 10 6 0.000000140 -0.000000099 0.000000580 11 6 0.000000274 0.000000224 0.000000767 12 6 0.000000099 -0.000000019 0.000000306 13 6 0.000000084 0.000000325 0.000000112 14 6 0.000000028 0.000000223 -0.000000090 15 6 0.000000026 0.000000421 -0.000000310 16 6 0.000000077 0.000000004 -0.000000182 17 6 -0.000000197 -0.000000328 -0.000000331 18 6 -0.000000206 -0.000000370 -0.000000255 19 6 -0.000000428 -0.000001109 -0.000000637 20 6 -0.000000199 -0.000000567 -0.000000324 21 6 -0.000000245 -0.000000778 -0.000000400 22 6 -0.000000179 -0.000001040 -0.000000504 23 6 -0.000000357 -0.000000920 -0.000000479 24 6 -0.000000279 -0.000000714 -0.000000417 25 6 -0.000000158 -0.000000572 -0.000000415 26 6 0.000000139 0.000000502 0.000000196 27 6 0.000000185 0.000000585 0.000000135 28 6 0.000000185 0.000000814 0.000000280 29 6 0.000000290 0.000000962 0.000000340 30 6 0.000000289 0.000000865 0.000000348 31 6 0.000000187 0.000000648 0.000000301 32 1 0.000000094 -0.000000277 0.000000712 33 1 0.000000221 0.000000327 0.000000737 34 1 -0.000000040 -0.000000008 -0.000000019 35 1 0.000000059 0.000000347 -0.000000020 36 1 -0.000000158 -0.000000508 -0.000000358 37 1 -0.000000260 -0.000000806 -0.000000359 38 1 -0.000000345 -0.000001151 -0.000000495 39 1 -0.000000279 -0.000000683 -0.000000522 40 1 -0.000000180 -0.000000341 -0.000000433 41 1 0.000000116 0.000000480 0.000000083 42 1 0.000000329 0.000001130 0.000000415 43 1 0.000000300 0.000000979 0.000000458 44 1 0.000000124 0.000000174 0.000000369 45 1 0.000000024 -0.000000077 0.000000291 46 1 -0.000000020 0.000000359 -0.000000391 47 1 -0.000000023 0.000000430 -0.000000447 48 1 0.000000067 0.000000613 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000444 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 0.000000028 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= 1.32D-11 DEPred=-7.08D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.56160151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 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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 0.000017 0.000004 NO Predicted change in Energy=-6.637839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977247 6.694371 2 9 0 -2.005373 10.811608 2.790467 3 9 0 2.380430 9.362865 -0.051220 4 8 0 1.084754 8.431527 4.468648 5 7 0 1.112909 11.206999 5.095352 6 7 0 2.111532 10.935097 5.962639 7 7 0 2.702787 12.624635 4.577915 8 7 0 -0.487056 7.380677 6.491407 9 7 0 3.763373 4.203123 11.978398 10 6 0 3.037983 11.809904 5.611594 11 6 0 1.483552 12.211762 4.279368 12 6 0 -0.111175 10.438710 5.109425 13 6 0 -0.054418 9.196619 4.176825 14 6 0 -1.350908 8.340588 4.375885 15 6 0 -1.363108 7.114366 3.453560 16 6 0 -1.472199 7.893353 5.806944 17 6 0 -2.182726 7.278564 8.051756 18 6 0 -0.862547 7.032624 7.771372 19 6 0 2.980397 4.686039 11.266891 20 6 0 0.125102 6.437945 8.682746 21 6 0 -0.109187 6.369118 10.064294 22 6 0 0.820810 5.793651 10.914438 23 6 0 2.016785 5.278596 10.393130 24 6 0 2.266419 5.349687 9.015736 25 6 0 1.326842 5.924529 8.174058 26 6 0 0.065211 9.648515 2.725257 27 6 0 1.182089 9.293446 1.967006 28 6 0 1.293244 9.720937 0.652486 29 6 0 0.324971 10.502240 0.040651 30 6 0 -0.793883 10.863898 0.784491 31 6 0 -0.902677 10.436144 2.097904 32 1 0 3.987977 11.865132 6.126130 33 1 0 0.841867 12.607238 3.504396 34 1 0 0.914043 7.995902 5.326339 35 1 0 -2.211645 8.972414 4.139677 36 1 0 -2.732901 7.070629 8.958190 37 1 0 -1.018909 6.784558 10.485369 38 1 0 0.632227 5.747680 11.981606 39 1 0 3.191812 4.952198 8.612750 40 1 0 1.515708 5.973324 7.107558 41 1 0 1.958476 8.684677 2.413068 42 1 0 0.446204 10.817715 -0.989486 43 1 0 -1.583706 11.472973 0.358735 44 1 0 -0.939514 11.090521 4.826720 45 1 0 -0.259667 10.114530 6.140913 46 1 0 -0.479551 6.497709 3.633354 47 1 0 -2.255037 6.509368 3.635957 48 1 0 -1.366247 7.421432 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793263 0.000000 5 N 5.441769 3.897757 5.612009 2.845487 0.000000 6 N 5.920278 5.198734 6.221794 3.090978 1.350321 7 N 7.628561 5.352458 5.672032 4.495789 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376025 9 N 9.350309 12.703093 13.162339 9.025007 10.171310 10 C 7.203515 5.864366 6.203856 4.066307 2.082285 11 C 6.599083 4.043496 5.260665 3.805922 1.346386 12 C 4.088021 3.017384 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716402 3.810747 5.599403 2.959282 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715142 6.339954 9.530211 4.984417 5.918964 18 C 2.543650 6.355799 8.782931 4.081287 5.337501 19 C 8.190297 11.585778 12.261007 7.989885 9.170514 20 C 3.983503 7.641125 9.482817 4.759614 6.048887 21 C 4.700519 8.731541 10.839019 6.081965 7.041945 22 C 6.074956 9.958217 11.636896 6.969668 7.953075 23 C 6.765799 10.227045 11.220425 6.775629 8.001838 24 C 6.297189 9.318517 9.916062 5.618726 7.141995 25 C 4.981781 7.998140 8.977048 4.480370 6.117899 26 C 5.265522 2.375785 3.626384 2.357952 3.023887 27 C 6.424482 3.625302 2.348207 2.647751 3.667836 28 C 7.594248 4.079387 1.343649 4.033501 4.688279 29 C 7.840136 3.617692 2.351920 4.946946 5.164062 30 C 6.926088 2.344010 3.609401 4.797782 4.726214 31 C 5.605756 1.355196 4.068102 3.686298 3.693440 32 H 7.985894 6.939511 6.856034 4.792243 3.124365 33 H 6.789745 3.441040 5.053270 4.292474 2.136650 34 H 4.112713 4.783496 5.739078 0.977009 3.225531 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449580 7.250174 10.609900 6.048349 6.842611 37 H 4.424842 8.740809 11.367624 6.583224 7.290741 38 H 6.772132 10.820228 12.685215 7.990768 8.800893 39 H 7.122529 9.759221 9.755855 5.806808 7.471042 40 H 4.925248 7.378636 7.967737 3.632125 5.621617 41 H 6.562393 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133620 43 H 7.366599 2.555098 4.509434 5.767361 5.456924 44 H 4.157028 2.315205 6.148261 3.360971 2.073203 45 H 3.491423 3.841730 6.773302 2.726983 2.042217 46 H 4.211113 4.652775 5.474003 2.623818 5.181774 47 H 3.465804 4.391634 6.574594 3.942369 5.961596 48 H 4.611162 3.471376 4.882540 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434654 6.429280 0.000000 9 N 9.178093 11.261165 7.633483 0.000000 10 C 1.321678 1.358174 5.728701 9.946129 0.000000 11 C 2.204004 1.321411 5.667080 11.340676 2.086282 12 C 2.432036 3.602659 3.376792 10.053728 3.471245 13 C 3.301935 4.417504 2.973569 10.018736 4.295435 14 C 4.608444 5.901383 2.478528 10.053491 5.729354 15 C 5.741654 6.939651 3.172838 10.364796 6.787842 16 C 4.703145 6.428534 1.304543 8.894709 5.976560 17 C 6.014590 8.032203 2.306602 7.760988 7.330978 18 C 5.229336 7.360731 1.378566 6.863255 6.534614 19 C 8.242617 10.384642 6.487646 1.162970 9.095887 20 C 5.618653 7.859340 2.462813 5.393771 6.839210 21 C 6.527123 8.782884 3.732501 4.832395 7.702816 22 C 7.254015 9.505561 4.877742 3.510052 8.320535 23 C 7.185696 9.394234 5.090325 2.592351 8.158672 24 C 6.367275 8.532851 4.251915 3.511815 7.342880 25 C 5.532803 7.727671 2.870873 4.834555 6.643182 26 C 4.040219 4.387076 4.430798 11.355584 4.673319 27 C 4.418593 4.497354 5.187960 11.523991 4.802075 28 C 5.508312 5.082053 6.537529 12.838383 5.656911 29 C 6.200735 5.544848 7.212198 13.928793 6.332916 30 C 5.937990 5.451327 6.692971 13.799929 6.235307 31 C 4.926519 4.892782 5.367633 12.579616 5.455459 32 H 2.100652 2.150704 6.345840 9.643955 1.081798 33 H 3.232811 2.148434 6.164836 12.287109 3.146260 34 H 3.236932 5.018458 1.923269 8.170296 4.374826 35 H 5.085782 6.138600 3.322419 10.949544 6.146257 36 H 6.883020 8.920790 3.350368 7.716594 8.183125 37 H 6.890697 9.102501 4.073077 5.635881 8.091115 38 H 8.082426 10.314765 5.836245 3.491381 9.116758 39 H 6.632132 8.682473 4.892002 3.495051 7.487238 40 H 5.126893 7.214443 2.524153 5.648955 6.214571 41 H 4.205624 4.556735 4.930911 10.716226 4.600320 42 H 7.149765 6.273204 8.285407 14.930588 7.160727 43 H 6.734081 6.123874 7.453804 14.712530 7.004717 44 H 3.259348 3.960021 4.091313 10.986350 4.117526 45 H 2.515492 4.185657 2.765593 9.230699 3.745527 46 H 5.641781 6.968407 2.991347 9.638842 6.671274 47 H 6.638332 7.928669 3.469659 10.542122 7.746927 48 H 6.090847 6.953591 4.180229 11.327960 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969472 2.523073 1.504214 2.481359 17 C 7.211723 4.789067 4.819100 3.915589 4.673557 18 C 6.672461 4.387704 4.272788 3.671321 4.347499 19 C 10.377983 8.975825 8.934455 8.921989 9.263420 20 C 7.387292 5.369411 5.286382 4.934339 5.478750 21 C 8.374884 6.411889 6.531467 6.147078 6.769751 22 C 9.255026 7.492886 7.598792 7.345469 7.885333 23 C 9.259115 7.685866 7.634346 7.544825 7.934189 24 C 8.374612 6.841811 6.603047 6.599906 6.872071 25 C 7.397464 5.642491 5.347180 5.237729 5.561892 26 C 3.316201 2.517892 1.524981 2.537842 2.998739 27 C 3.735568 3.585939 2.534092 3.623080 3.665551 28 C 4.403941 4.727779 3.809470 4.770808 4.657943 29 C 4.715029 5.087900 4.353908 5.125970 5.096592 30 C 4.383790 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113799 2.564737 3.127533 3.617183 32 H 3.130946 4.457736 5.221275 6.632456 7.638490 33 H 1.081084 2.861279 3.589959 4.875659 5.919134 34 H 4.381092 2.658089 1.923804 2.480358 3.077308 35 H 4.916032 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878398 4.951789 5.672671 37 H 8.615758 6.563351 6.822463 6.313259 7.047948 38 H 10.091263 8.353759 8.560449 8.276653 8.864353 39 H 8.625406 7.299646 6.944822 7.075911 7.213842 40 H 6.849657 5.155479 4.630780 4.613400 4.789704 41 H 4.018577 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060451 43 H 5.032420 5.080069 4.700885 5.099365 5.350146 44 H 2.725440 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730018 4.176175 46 H 6.076308 4.224450 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767792 27 C 4.873462 7.239192 6.556105 10.533279 7.373755 28 C 6.128309 8.532101 7.909045 11.868541 8.753722 29 C 6.579229 8.992132 8.556429 12.919286 9.552185 30 C 5.874460 8.221717 7.968681 12.739381 9.100331 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759470 7.926047 7.041842 8.887183 7.135296 33 H 5.733876 7.630295 7.224156 11.294912 8.086361 34 H 2.436319 4.187177 3.172123 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742441 2.729791 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768501 6.907816 42 H 7.643535 10.058873 9.632880 13.936943 10.622503 43 H 6.519900 8.782623 8.670868 13.633832 9.877281 44 H 3.386219 5.145625 5.014323 9.892366 6.135863 45 H 2.552527 3.923287 3.538362 8.138930 4.486228 46 H 2.767249 4.799251 4.189989 8.574630 5.085816 47 H 2.690992 4.482875 4.394825 9.432150 5.580344 48 H 3.436270 5.707382 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038866 7.930659 6.719316 27 C 8.705467 9.614344 9.370982 8.149454 7.063855 28 C 10.088788 10.997927 10.730240 9.486772 8.425431 29 C 10.851019 11.859844 11.718469 10.529490 9.386772 30 C 10.333760 11.442484 11.463917 10.369443 9.137863 31 C 8.979627 10.112092 10.194819 9.152683 7.889555 32 H 7.905825 8.355939 8.091684 7.332436 6.823959 33 H 9.102247 10.066485 10.126405 9.223679 8.166979 34 H 5.112890 6.007116 5.854243 4.737407 3.545489 35 H 6.804306 8.074509 8.404141 7.546732 6.171445 36 H 2.932484 4.252815 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051276 8.676761 7.403526 6.419219 42 H 11.928308 12.926134 12.755882 11.546297 10.425418 43 H 11.064422 12.225353 12.329758 11.281035 10.016776 44 H 7.100231 8.259291 8.573395 7.796348 6.559613 45 H 5.426203 6.528703 6.830069 6.111419 4.920041 46 H 6.442879 7.429725 7.308385 6.150474 4.920323 47 H 6.778485 7.934063 8.088427 7.122530 5.810874 48 H 7.832888 8.935625 8.935812 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637809 6.466834 7.232437 7.238907 33 H 3.156627 3.668861 4.082630 4.086041 3.621159 34 H 3.196447 3.611175 4.996442 5.879391 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104269 36 H 7.302354 8.315330 9.603056 10.032399 9.217268 37 H 8.342475 9.148847 10.519218 11.167779 10.526094 38 H 10.060716 10.637999 12.023838 12.856386 12.392936 39 H 8.154361 8.188488 9.471601 10.606726 10.588465 40 H 5.900468 6.128604 7.467399 8.477624 8.320643 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051195 45 H 3.462574 4.491585 5.717454 6.140465 5.434905 46 H 3.324001 3.654300 4.734721 5.439765 5.222876 47 H 4.008387 4.727613 5.639643 5.960344 5.406270 48 H 2.666760 3.192208 3.928297 4.235705 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495161 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005965 4.958740 0.000000 35 H 2.832797 7.123842 4.789515 3.483055 0.000000 36 H 7.857477 8.728003 8.554348 5.229405 5.206397 37 H 9.148615 8.359671 9.279011 5.640855 6.817414 38 H 11.046502 9.108836 10.906905 7.030399 8.943287 39 H 9.448901 7.389575 9.498271 5.025223 8.085040 40 H 7.131759 6.464420 7.579291 2.761442 5.629922 41 H 3.369445 5.293487 4.221883 3.170551 4.522596 42 H 3.390731 8.017059 4.853238 6.933336 6.064455 43 H 2.136240 8.028717 4.130998 6.557886 4.576311 44 H 2.806422 5.154479 2.687431 3.641698 2.564512 45 H 4.106436 4.594269 3.791858 2.555331 3.019866 46 H 4.248284 7.414983 6.252129 2.655727 3.062789 47 H 4.428776 8.594207 6.840478 3.887189 2.514401 48 H 3.065555 7.890619 5.742585 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301532 4.959275 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811203 10.096623 7.340884 5.439275 42 H 11.095207 12.250927 13.927997 11.582124 9.496004 43 H 9.728921 11.173582 13.144599 11.552266 9.241164 44 H 6.036954 7.111113 9.066903 8.311492 6.116866 45 H 4.829003 5.526251 7.347010 6.683739 4.608248 46 H 5.810309 6.879192 8.455288 6.376668 4.040561 47 H 5.373037 6.965499 8.863764 7.540650 5.153433 48 H 6.703479 8.112983 9.925168 8.087683 5.702440 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495126 6.394539 6.057685 4.767559 4.406540 47 H 4.897052 6.874103 5.985670 4.912788 4.822188 48 H 3.556633 5.132394 4.544117 4.416969 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584482629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000015 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3284 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2125 321. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000054 -0.000000066 -0.000000270 2 9 0.000000194 0.000000574 0.000000302 3 9 0.000000231 0.000000886 0.000000227 4 8 -0.000000002 0.000000164 0.000000069 5 7 0.000000285 0.000000016 0.000000654 6 7 -0.000000062 -0.000000095 0.000000325 7 7 0.000000311 0.000000146 0.000000754 8 7 -0.000000106 -0.000000165 -0.000000176 9 7 -0.000000375 -0.000001322 -0.000000600 10 6 0.000000107 -0.000000230 0.000000821 11 6 0.000000020 0.000000036 0.000000632 12 6 0.000000113 0.000000209 0.000000352 13 6 0.000000059 0.000000168 0.000000085 14 6 0.000000024 0.000000303 -0.000000089 15 6 0.000000004 0.000000426 -0.000000316 16 6 -0.000000088 0.000000002 -0.000000146 17 6 -0.000000112 -0.000000378 -0.000000273 18 6 -0.000000060 -0.000000343 -0.000000407 19 6 -0.000000484 -0.000001055 -0.000000683 20 6 -0.000000198 -0.000000562 -0.000000417 21 6 -0.000000253 -0.000000822 -0.000000359 22 6 -0.000000326 -0.000000980 -0.000000457 23 6 -0.000000221 -0.000000992 -0.000000500 24 6 -0.000000253 -0.000000713 -0.000000441 25 6 -0.000000218 -0.000000487 -0.000000426 26 6 0.000000149 0.000000488 0.000000170 27 6 0.000000108 0.000000587 0.000000217 28 6 0.000000268 0.000000797 0.000000225 29 6 0.000000261 0.000000960 0.000000348 30 6 0.000000232 0.000000882 0.000000407 31 6 0.000000243 0.000000621 0.000000300 32 1 0.000000145 -0.000000251 0.000000732 33 1 0.000000255 0.000000335 0.000000725 34 1 0.000000010 0.000000014 -0.000000135 35 1 0.000000077 0.000000324 -0.000000006 36 1 -0.000000222 -0.000000478 -0.000000364 37 1 -0.000000258 -0.000000851 -0.000000355 38 1 -0.000000366 -0.000001170 -0.000000489 39 1 -0.000000271 -0.000000655 -0.000000535 40 1 -0.000000157 -0.000000337 -0.000000383 41 1 0.000000118 0.000000466 0.000000087 42 1 0.000000329 0.000001140 0.000000398 43 1 0.000000312 0.000000982 0.000000442 44 1 0.000000138 0.000000149 0.000000445 45 1 0.000000057 -0.000000109 0.000000208 46 1 -0.000000020 0.000000355 -0.000000386 47 1 -0.000000010 0.000000428 -0.000000454 48 1 0.000000064 0.000000603 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001322 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000031 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= 2.00D-11 DEPred=-6.64D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.55835377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 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2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000016 0.000004 NO Predicted change in Energy=-6.566075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977248 6.694372 2 9 0 -2.005374 10.811612 2.790466 3 9 0 2.380424 9.362856 -0.051223 4 8 0 1.084751 8.431530 4.468648 5 7 0 1.112913 11.206996 5.095353 6 7 0 2.111524 10.935099 5.962655 7 7 0 2.702807 12.624614 4.577915 8 7 0 -0.487057 7.380682 6.491408 9 7 0 3.763379 4.203131 11.978396 10 6 0 3.037985 11.809895 5.611609 11 6 0 1.483573 12.211745 4.279359 12 6 0 -0.111175 10.438715 5.109423 13 6 0 -0.054421 9.196622 4.176824 14 6 0 -1.350912 8.340592 4.375887 15 6 0 -1.363115 7.114370 3.453562 16 6 0 -1.472201 7.893357 5.806946 17 6 0 -2.182727 7.278563 8.051756 18 6 0 -0.862547 7.032626 7.771373 19 6 0 2.980402 4.686045 11.266889 20 6 0 0.125103 6.437947 8.682745 21 6 0 -0.109197 6.369095 10.064291 22 6 0 0.820802 5.793630 10.914434 23 6 0 2.016788 5.278601 10.393129 24 6 0 2.266433 5.349716 9.015737 25 6 0 1.326855 5.924556 8.174060 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182084 9.293442 1.967004 28 6 0 1.293239 9.720931 0.652484 29 6 0 0.324967 10.502236 0.040648 30 6 0 -0.793886 10.863897 0.784489 31 6 0 -0.902680 10.436145 2.097902 32 1 0 3.987974 11.865125 6.126156 33 1 0 0.841899 12.607214 3.504374 34 1 0 0.914040 7.995905 5.326339 35 1 0 -2.211648 8.972420 4.139680 36 1 0 -2.732903 7.070628 8.958190 37 1 0 -1.018929 6.784514 10.485364 38 1 0 0.632210 5.747640 11.981600 39 1 0 3.191835 4.952247 8.612753 40 1 0 1.515729 5.973369 7.107563 41 1 0 1.958470 8.684672 2.413067 42 1 0 0.446200 10.817709 -0.989490 43 1 0 -1.583708 11.472973 0.358732 44 1 0 -0.939511 11.090529 4.826716 45 1 0 -0.259671 10.114536 6.140911 46 1 0 -0.479559 6.497712 3.633355 47 1 0 -2.255044 6.509373 3.635961 48 1 0 -1.366256 7.421436 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441771 3.897762 5.612012 2.845482 0.000000 6 N 5.920272 5.198739 6.221815 3.090984 1.350321 7 N 7.628564 5.352469 5.672029 4.495775 2.192064 8 N 2.556261 5.270061 7.413331 2.768831 4.376021 9 N 9.350310 12.703093 13.162334 9.025005 10.171301 10 C 7.203511 5.864375 6.203873 4.066304 2.082285 11 C 6.599091 4.043504 5.260651 3.805905 1.346386 12 C 4.088026 3.017384 5.830763 2.422731 1.445284 13 C 4.036469 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879387 2.439124 3.847640 15 C 3.716399 3.810746 5.599401 2.959284 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262556 17 C 1.715142 6.339958 9.530209 4.984417 5.918965 18 C 2.543650 6.355802 8.782928 4.081286 5.337499 19 C 8.190297 11.585779 12.261003 7.989883 9.170506 20 C 3.983503 7.641128 9.482814 4.759613 6.048883 21 C 4.700519 8.731551 10.839024 6.081971 7.041959 22 C 6.074956 9.958226 11.636899 6.969673 7.953085 23 C 6.765800 10.227047 11.220421 6.775628 8.001831 24 C 6.297190 9.318511 9.916050 5.618717 7.141971 25 C 4.981782 7.998134 8.977037 4.480359 6.117874 26 C 5.265523 2.375785 3.626384 2.357951 3.023890 27 C 6.424482 3.625302 2.348207 2.647751 3.667839 28 C 7.594248 4.079387 1.343648 4.033501 4.688283 29 C 7.840137 3.617692 2.351920 4.946946 5.164067 30 C 6.926091 2.344010 3.609401 4.797782 4.726220 31 C 5.605759 1.355196 4.068102 3.686298 3.693445 32 H 7.985887 6.939520 6.856061 4.792244 3.124365 33 H 6.789759 3.441049 5.053235 4.292451 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225526 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250178 10.609898 6.048349 6.842613 37 H 4.424841 8.740827 11.367634 6.583237 7.290769 38 H 6.772131 10.820241 12.685222 7.990777 8.800911 39 H 7.122530 9.759210 9.755836 5.806792 7.471005 40 H 4.925250 7.378624 7.967718 3.632103 5.621575 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873689 4.505365 2.595797 5.991065 6.133626 43 H 7.366602 2.555099 4.509434 5.767361 5.456930 44 H 4.157038 2.315205 6.148260 3.360971 2.073204 45 H 3.491425 3.841728 6.773303 2.726984 2.042216 46 H 4.211110 4.652774 5.473998 2.623820 5.181772 47 H 3.465799 4.391634 6.574591 3.942371 5.961596 48 H 4.611159 3.471374 4.882539 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434646 6.429270 0.000000 9 N 9.178080 11.261141 7.633483 0.000000 10 C 1.321678 1.358174 5.728691 9.946106 0.000000 11 C 2.204004 1.321411 5.667073 11.340660 2.086282 12 C 2.432035 3.602659 3.376794 10.053728 3.471244 13 C 3.301941 4.417500 2.973569 10.018735 4.295437 14 C 4.608445 5.901380 2.478528 10.053491 5.729353 15 C 5.741659 6.939646 3.172839 10.364798 6.787843 16 C 4.703140 6.428530 1.304543 8.894709 5.976555 17 C 6.014582 8.032202 2.306601 7.760989 7.330970 18 C 5.229327 7.360724 1.378566 6.863256 6.534603 19 C 8.242604 10.384619 6.487647 1.162970 9.095864 20 C 5.618642 7.859328 2.462813 5.393771 6.839195 21 C 6.527129 8.782893 3.732503 4.832395 7.702820 22 C 7.254018 9.505565 4.877743 3.510052 8.320535 23 C 7.185683 9.394214 5.090325 2.592351 8.158651 24 C 6.367245 8.532810 4.251914 3.511815 7.342840 25 C 5.532772 7.727632 2.870870 4.834555 6.643143 26 C 4.040231 4.387077 4.430797 11.355583 4.673329 27 C 4.418611 4.497350 5.187959 11.523988 4.802088 28 C 5.508332 5.082053 6.537527 12.838379 5.656927 29 C 6.200752 5.544853 7.212197 13.928790 6.332933 30 C 5.938004 5.451336 6.692971 13.799928 6.235322 31 C 4.926530 4.892789 5.367634 12.579615 5.455471 32 H 2.100652 2.150704 6.345828 9.643925 1.081798 33 H 3.232811 2.148434 6.164831 12.287095 3.146260 34 H 3.236933 5.018444 1.923268 8.170295 4.374820 35 H 5.085781 6.138602 3.322419 10.949544 6.146258 36 H 6.883011 8.920791 3.350368 7.716596 8.183117 37 H 6.890718 9.102529 4.073081 5.635881 8.091137 38 H 8.082438 10.314781 5.836248 3.491381 9.116769 39 H 6.632090 8.682413 4.891999 3.495051 7.487181 40 H 5.126846 7.214384 2.524149 5.648954 6.214513 41 H 4.205642 4.556726 4.930909 10.716222 4.600331 42 H 7.149784 6.273211 8.285406 14.930585 7.160746 43 H 6.734092 6.123886 7.453805 14.712529 7.004732 44 H 3.259345 3.960024 4.091318 10.986353 4.117526 45 H 2.515485 4.185657 2.765594 9.230702 3.745523 46 H 5.641787 6.968398 2.991348 9.638845 6.671274 47 H 6.638334 7.928665 3.469659 10.542124 7.746927 48 H 6.090855 6.953588 4.180230 11.327962 6.995641 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386282 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969474 2.523073 1.504214 2.481358 17 C 7.211728 4.789072 4.819101 3.915589 4.673555 18 C 6.672459 4.387708 4.272789 3.671321 4.347498 19 C 10.377968 8.975826 8.934454 8.921990 9.263422 20 C 7.387286 5.369414 5.286383 4.934340 5.478750 21 C 8.374897 6.411905 6.531476 6.147081 6.769748 22 C 9.255035 7.492899 7.598799 7.345471 7.885331 23 C 9.259103 7.685867 7.634346 7.544826 7.934191 24 C 8.374580 6.841800 6.603039 6.599904 6.872076 25 C 7.397432 5.642478 5.347171 5.237727 5.561897 26 C 3.316194 2.517892 1.524981 2.537841 2.998737 27 C 3.735555 3.585940 2.534092 3.623079 3.665549 28 C 4.403931 4.727780 3.809470 4.770807 4.657941 29 C 4.715025 5.087901 4.353908 5.125970 5.096590 30 C 4.383792 4.399083 3.851565 4.424419 4.637556 31 C 3.688592 3.113799 2.564737 3.127534 3.617182 32 H 3.130947 4.457736 5.221279 6.632455 7.638493 33 H 1.081084 2.861280 3.589946 4.875655 5.919122 34 H 4.381078 2.658090 1.923804 2.480358 3.077309 35 H 4.916034 2.739052 2.169165 1.093557 2.154789 36 H 8.130265 5.747214 5.878399 4.951789 5.672668 37 H 8.615790 6.563379 6.822479 6.313264 7.047944 38 H 10.091283 8.353779 8.560459 8.276656 8.864350 39 H 8.625357 7.299626 6.944809 7.075908 7.213848 40 H 6.849606 5.155453 4.630762 4.613396 4.789713 41 H 4.018559 3.824975 2.724823 3.863037 3.818560 42 H 5.547995 6.136044 5.437770 6.176810 6.060449 43 H 5.032426 5.080069 4.700885 5.099366 5.350145 44 H 2.725446 1.091295 2.189207 2.816851 4.227864 45 H 3.301902 1.091380 2.177689 2.730016 4.176174 46 H 6.076297 4.224451 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241901 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248319 5.759071 10.299707 6.767792 27 C 4.873461 7.239192 6.556104 10.533276 7.373753 28 C 6.128309 8.532100 7.909044 11.868538 8.753721 29 C 6.579229 8.992132 8.556429 12.919284 9.552184 30 C 5.874461 8.221719 7.968682 12.739380 9.100331 31 C 4.532894 6.859827 6.616179 11.498360 7.771878 32 H 6.759463 7.926035 7.041828 8.887155 7.135277 33 H 5.733877 7.630306 7.224157 11.294899 8.086358 34 H 2.436318 4.187176 3.172122 7.107402 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829346 2.742437 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883229 4.633996 2.675818 3.408380 40 H 3.782286 4.034056 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276849 9.768497 6.907813 42 H 7.643535 10.058873 9.632880 13.936940 10.622502 43 H 6.519902 8.782626 8.670870 13.633832 9.877283 44 H 3.386225 5.145635 5.014330 9.892369 6.135869 45 H 2.552527 3.923291 3.538366 8.138934 4.486232 46 H 2.767249 4.799248 4.189989 8.574632 5.085817 47 H 2.690991 4.482871 4.394823 9.432152 5.580344 48 H 3.436270 5.707380 5.404080 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040301 9.082603 9.038866 7.930651 6.719307 27 C 8.705473 9.614349 9.370980 8.149443 7.063844 28 C 10.088793 10.997932 10.730237 9.486761 8.425420 29 C 10.851026 11.859849 11.718467 10.529481 9.386763 30 C 10.333768 11.442491 11.463917 10.369436 9.137855 31 C 8.979636 10.112099 10.194819 9.152676 7.889547 32 H 7.905824 8.355933 8.091658 7.332389 6.823915 33 H 9.102265 10.066496 10.126395 9.223649 8.166950 34 H 5.112897 6.007121 5.854243 4.737398 3.545479 35 H 6.804309 8.074512 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275412 5.287552 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257020 9.051279 8.676757 7.403515 6.419207 42 H 11.928315 12.926139 12.755880 11.546288 10.425408 43 H 11.064431 12.225360 12.329758 11.281028 10.016769 44 H 7.100251 8.259307 8.573399 7.796340 6.559604 45 H 5.426222 6.528719 6.830073 6.111411 4.920030 46 H 6.442876 7.429723 7.308388 6.150481 4.920330 47 H 6.778479 7.934058 8.088428 7.122539 5.810882 48 H 7.832887 8.935624 8.935813 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645137 5.637828 6.466857 7.232461 7.238925 33 H 3.156608 3.668830 4.082599 4.086019 3.621149 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104271 36 H 7.302355 8.315329 9.603056 10.032400 9.217270 37 H 8.342490 9.148860 10.519230 11.167793 10.526110 38 H 10.060727 10.638007 12.023846 12.856395 12.392947 39 H 8.154346 8.188471 9.471584 10.606710 10.588451 40 H 5.900451 6.128584 7.467380 8.477607 8.320628 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.928000 4.985121 4.051193 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.323999 3.654297 4.734717 5.439762 5.222873 47 H 4.008386 4.727611 5.639641 5.960342 5.406269 48 H 2.666759 3.192206 3.928295 4.235703 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495175 0.000000 33 H 3.120137 4.161997 0.000000 34 H 4.435994 5.005960 4.958723 0.000000 35 H 2.832798 7.123842 4.789518 3.483054 0.000000 36 H 7.857479 8.727989 8.554361 5.229404 5.206396 37 H 9.148631 8.359687 9.279048 5.640867 6.817420 38 H 11.046513 9.108842 10.906928 7.030407 8.943290 39 H 9.448888 7.389512 9.498224 5.025209 8.085036 40 H 7.131744 6.464359 7.579242 2.761420 5.629918 41 H 3.369445 5.293505 4.221850 3.170550 4.522595 42 H 3.390731 8.017085 4.853217 6.933335 6.064456 43 H 2.136241 8.028735 4.130996 6.557886 4.576313 44 H 2.806421 5.154478 2.687441 3.641700 2.564515 45 H 4.106435 4.594264 3.791863 2.555332 3.019862 46 H 4.248282 7.414986 6.252112 2.655728 3.062789 47 H 4.428775 8.594208 6.840470 3.887190 2.514402 48 H 3.065553 7.890627 5.742571 3.750287 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313402 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301538 4.959275 4.305051 0.000000 40 H 4.762317 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811214 10.096631 7.340865 5.439253 42 H 11.095208 12.250940 13.928006 11.582108 9.495987 43 H 9.728924 11.173598 13.144610 11.552253 9.241151 44 H 6.036965 7.111145 9.066926 8.311475 6.116845 45 H 4.829007 5.526282 7.347032 6.683721 4.608223 46 H 5.810307 6.879187 8.455285 6.376677 4.040573 47 H 5.373033 6.965487 8.863756 7.540663 5.153450 48 H 6.703476 8.112980 9.925166 8.087689 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473493 5.985221 4.530356 0.000000 45 H 4.567437 7.199674 6.085393 1.772528 0.000000 46 H 3.495122 6.394536 6.057683 4.767561 4.406541 47 H 4.897049 6.874101 5.985670 4.912791 4.822187 48 H 3.556632 5.132392 4.544115 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586738852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000015 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3641 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000091 -0.000000097 -0.000000165 2 9 0.000000184 0.000000566 0.000000331 3 9 0.000000238 0.000000892 0.000000217 4 8 0.000000052 0.000000130 -0.000000043 5 7 0.000000019 0.000000044 0.000000387 6 7 0.000000183 -0.000000219 0.000000607 7 7 0.000000115 0.000000006 0.000000839 8 7 -0.000000081 -0.000000132 -0.000000291 9 7 -0.000000432 -0.000001278 -0.000000657 10 6 0.000000147 -0.000000080 0.000000576 11 6 0.000000310 0.000000252 0.000000757 12 6 0.000000089 -0.000000021 0.000000297 13 6 0.000000092 0.000000312 0.000000118 14 6 0.000000033 0.000000218 -0.000000094 15 6 0.000000025 0.000000429 -0.000000303 16 6 0.000000032 0.000000020 -0.000000203 17 6 -0.000000184 -0.000000331 -0.000000344 18 6 -0.000000216 -0.000000369 -0.000000216 19 6 -0.000000353 -0.000001154 -0.000000571 20 6 -0.000000214 -0.000000558 -0.000000340 21 6 -0.000000262 -0.000000768 -0.000000407 22 6 -0.000000245 -0.000001012 -0.000000489 23 6 -0.000000353 -0.000000922 -0.000000477 24 6 -0.000000275 -0.000000705 -0.000000485 25 6 -0.000000171 -0.000000565 -0.000000430 26 6 0.000000155 0.000000496 0.000000207 27 6 0.000000201 0.000000578 0.000000122 28 6 0.000000180 0.000000820 0.000000271 29 6 0.000000300 0.000000956 0.000000346 30 6 0.000000293 0.000000866 0.000000343 31 6 0.000000164 0.000000665 0.000000285 32 1 0.000000092 -0.000000281 0.000000710 33 1 0.000000235 0.000000317 0.000000757 34 1 -0.000000036 -0.000000017 -0.000000016 35 1 0.000000058 0.000000350 -0.000000019 36 1 -0.000000152 -0.000000505 -0.000000369 37 1 -0.000000254 -0.000000808 -0.000000362 38 1 -0.000000346 -0.000001151 -0.000000483 39 1 -0.000000267 -0.000000687 -0.000000526 40 1 -0.000000178 -0.000000338 -0.000000436 41 1 0.000000116 0.000000476 0.000000086 42 1 0.000000328 0.000001129 0.000000420 43 1 0.000000301 0.000000978 0.000000459 44 1 0.000000120 0.000000173 0.000000373 45 1 0.000000022 -0.000000078 0.000000308 46 1 -0.000000015 0.000000358 -0.000000389 47 1 -0.000000023 0.000000429 -0.000000446 48 1 0.000000067 0.000000616 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000444 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 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= -3.68D-11 DEPred=-6.57D-12 R= 5.61D+00 Trust test= 5.61D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.43642579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 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0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11693 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94040 -0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 0.00000 0.00000 -0.00000 -0.00000 0.03942 D14 -1.56875 0.00000 0.00000 0.00001 0.00001 -1.56874 D15 2.56797 0.00000 0.00000 0.00002 0.00002 2.56798 D16 0.52849 0.00000 0.00000 0.00002 0.00002 0.52850 D17 1.53700 0.00000 0.00000 0.00002 0.00002 1.53702 D18 -0.60947 0.00000 0.00000 0.00002 0.00002 -0.60945 D19 -2.64895 0.00000 0.00000 0.00002 0.00002 -2.64893 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91560 0.00000 0.00000 0.00001 0.00001 0.91560 D31 3.03150 0.00000 0.00000 0.00001 0.00001 3.03151 D32 -1.13779 0.00000 0.00000 0.00001 0.00001 -1.13779 D33 3.04616 0.00000 0.00000 0.00001 0.00001 3.04617 D34 -1.12112 0.00000 0.00000 0.00000 0.00000 -1.12112 D35 0.99277 0.00000 0.00000 0.00000 0.00000 0.99278 D36 -1.14974 0.00000 0.00000 0.00000 0.00000 -1.14974 D37 0.96616 -0.00000 0.00000 0.00000 0.00000 0.96616 D38 3.08005 0.00000 0.00000 0.00000 0.00000 3.08006 D39 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05278 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00000 0.00000 -1.03440 D44 1.02945 0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07754 0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 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0.00000 3.14115 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000016 0.000004 NO Predicted change in Energy=-6.727938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977246 6.694370 2 9 0 -2.005373 10.811608 2.790467 3 9 0 2.380430 9.362865 -0.051219 4 8 0 1.084754 8.431527 4.468647 5 7 0 1.112909 11.206999 5.095352 6 7 0 2.111533 10.935096 5.962638 7 7 0 2.702786 12.624636 4.577915 8 7 0 -0.487056 7.380677 6.491407 9 7 0 3.763373 4.203125 11.978398 10 6 0 3.037984 11.809903 5.611592 11 6 0 1.483551 12.211762 4.279369 12 6 0 -0.111174 10.438710 5.109426 13 6 0 -0.054418 9.196619 4.176825 14 6 0 -1.350908 8.340588 4.375885 15 6 0 -1.363109 7.114366 3.453560 16 6 0 -1.472199 7.893353 5.806944 17 6 0 -2.182726 7.278563 8.051755 18 6 0 -0.862547 7.032624 7.771372 19 6 0 2.980397 4.686040 11.266891 20 6 0 0.125102 6.437945 8.682746 21 6 0 -0.109187 6.369118 10.064294 22 6 0 0.820810 5.793651 10.914438 23 6 0 2.016785 5.278596 10.393130 24 6 0 2.266419 5.349687 9.015736 25 6 0 1.326842 5.924529 8.174058 26 6 0 0.065211 9.648515 2.725257 27 6 0 1.182089 9.293446 1.967006 28 6 0 1.293244 9.720937 0.652487 29 6 0 0.324971 10.502241 0.040651 30 6 0 -0.793883 10.863898 0.784492 31 6 0 -0.902677 10.436144 2.097904 32 1 0 3.987978 11.865131 6.126128 33 1 0 0.841865 12.607239 3.504398 34 1 0 0.914043 7.995901 5.326339 35 1 0 -2.211645 8.972414 4.139677 36 1 0 -2.732901 7.070628 8.958190 37 1 0 -1.018909 6.784558 10.485368 38 1 0 0.632226 5.747680 11.981606 39 1 0 3.191812 4.952198 8.612750 40 1 0 1.515708 5.973324 7.107558 41 1 0 1.958475 8.684676 2.413068 42 1 0 0.446205 10.817715 -0.989486 43 1 0 -1.583706 11.472974 0.358735 44 1 0 -0.939514 11.090521 4.826721 45 1 0 -0.259666 10.114529 6.140913 46 1 0 -0.479552 6.497709 3.633354 47 1 0 -2.255037 6.509368 3.635957 48 1 0 -1.366248 7.421432 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441769 3.897757 5.612008 2.845487 0.000000 6 N 5.920279 5.198734 6.221792 3.090977 1.350321 7 N 7.628561 5.352457 5.672032 4.495790 2.192064 8 N 2.556261 5.270059 7.413333 2.768832 4.376025 9 N 9.350309 12.703092 13.162339 9.025006 10.171309 10 C 7.203516 5.864366 6.203854 4.066307 2.082285 11 C 6.599083 4.043495 5.260666 3.805923 1.346386 12 C 4.088021 3.017384 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879388 2.439124 3.847641 15 C 3.716402 3.810747 5.599403 2.959282 5.057251 16 C 1.738193 4.230794 7.163819 2.935759 4.262557 17 C 1.715142 6.339954 9.530211 4.984417 5.918964 18 C 2.543650 6.355799 8.782931 4.081287 5.337501 19 C 8.190297 11.585778 12.261007 7.989885 9.170513 20 C 3.983503 7.641125 9.482817 4.759614 6.048887 21 C 4.700519 8.731541 10.839019 6.081965 7.041945 22 C 6.074956 9.958217 11.636896 6.969668 7.953075 23 C 6.765799 10.227045 11.220425 6.775629 8.001837 24 C 6.297189 9.318517 9.916062 5.618726 7.141994 25 C 4.981781 7.998140 8.977048 4.480370 6.117898 26 C 5.265522 2.375785 3.626384 2.357951 3.023887 27 C 6.424482 3.625302 2.348207 2.647751 3.667836 28 C 7.594248 4.079387 1.343649 4.033501 4.688278 29 C 7.840136 3.617692 2.351920 4.946946 5.164062 30 C 6.926088 2.344010 3.609401 4.797782 4.726214 31 C 5.605756 1.355196 4.068102 3.686298 3.693440 32 H 7.985896 6.939510 6.856031 4.792243 3.124365 33 H 6.789745 3.441039 5.053272 4.292475 2.136650 34 H 4.112714 4.783496 5.739078 0.977009 3.225531 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449580 7.250174 10.609900 6.048349 6.842611 37 H 4.424842 8.740809 11.367623 6.583224 7.290741 38 H 6.772132 10.820228 12.685215 7.990768 8.800892 39 H 7.122528 9.759221 9.755855 5.806807 7.471041 40 H 4.925248 7.378636 7.967737 3.632125 5.621616 41 H 6.562393 4.514240 2.590502 2.247861 3.777795 42 H 8.873688 4.505365 2.595797 5.991065 6.133620 43 H 7.366599 2.555098 4.509434 5.767361 5.456923 44 H 4.157028 2.315205 6.148262 3.360971 2.073203 45 H 3.491424 3.841731 6.773302 2.726983 2.042217 46 H 4.211113 4.652775 5.474003 2.623818 5.181774 47 H 3.465804 4.391635 6.574594 3.942369 5.961596 48 H 4.611162 3.471376 4.882541 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434654 6.429281 0.000000 9 N 9.178092 11.261165 7.633483 0.000000 10 C 1.321678 1.358174 5.728702 9.946129 0.000000 11 C 2.204004 1.321411 5.667080 11.340675 2.086282 12 C 2.432036 3.602659 3.376792 10.053727 3.471245 13 C 3.301935 4.417504 2.973569 10.018735 4.295435 14 C 4.608444 5.901383 2.478528 10.053491 5.729354 15 C 5.741654 6.939651 3.172839 10.364797 6.787841 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014591 8.032203 2.306602 7.760988 7.330979 18 C 5.229336 7.360731 1.378566 6.863255 6.534614 19 C 8.242617 10.384641 6.487646 1.162970 9.095886 20 C 5.618653 7.859341 2.462813 5.393770 6.839210 21 C 6.527123 8.782884 3.732501 4.832395 7.702817 22 C 7.254015 9.505561 4.877742 3.510052 8.320535 23 C 7.185696 9.394234 5.090325 2.592351 8.158672 24 C 6.367274 8.532851 4.251915 3.511815 7.342880 25 C 5.532802 7.727671 2.870873 4.834555 6.643182 26 C 4.040218 4.387076 4.430798 11.355584 4.673319 27 C 4.418592 4.497354 5.187960 11.523991 4.802074 28 C 5.508311 5.082053 6.537528 12.838382 5.656909 29 C 6.200733 5.544847 7.212198 13.928793 6.332914 30 C 5.937989 5.451326 6.692971 13.799929 6.235305 31 C 4.926518 4.892782 5.367633 12.579615 5.455458 32 H 2.100652 2.150704 6.345841 9.643954 1.081798 33 H 3.232811 2.148434 6.164836 12.287108 3.146260 34 H 3.236932 5.018458 1.923269 8.170295 4.374826 35 H 5.085782 6.138600 3.322419 10.949544 6.146257 36 H 6.883022 8.920791 3.350368 7.716593 8.183126 37 H 6.890698 9.102501 4.073077 5.635881 8.091116 38 H 8.082426 10.314765 5.836245 3.491381 9.116759 39 H 6.632131 8.682473 4.892001 3.495051 7.487237 40 H 5.126893 7.214444 2.524153 5.648954 6.214571 41 H 4.205622 4.556735 4.930911 10.716226 4.600319 42 H 7.149764 6.273203 8.285407 14.930587 7.160725 43 H 6.734080 6.123872 7.453804 14.712529 7.004716 44 H 3.259349 3.960020 4.091313 10.986349 4.117526 45 H 2.515492 4.185657 2.765592 9.230698 3.745527 46 H 5.641781 6.968408 2.991347 9.638843 6.671274 47 H 6.638332 7.928669 3.469659 10.542123 7.746927 48 H 6.090847 6.953591 4.180229 11.327961 6.995635 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386289 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969472 2.523073 1.504214 2.481359 17 C 7.211723 4.789067 4.819100 3.915589 4.673557 18 C 6.672461 4.387703 4.272788 3.671321 4.347499 19 C 10.377982 8.975824 8.934454 8.921989 9.263420 20 C 7.387292 5.369410 5.286382 4.934339 5.478750 21 C 8.374883 6.411888 6.531467 6.147078 6.769751 22 C 9.255026 7.492885 7.598792 7.345469 7.885333 23 C 9.259115 7.685865 7.634346 7.544825 7.934190 24 C 8.374612 6.841810 6.603047 6.599906 6.872071 25 C 7.397463 5.642490 5.347179 5.237729 5.561893 26 C 3.316201 2.517892 1.524981 2.537842 2.998739 27 C 3.735569 3.585939 2.534092 3.623080 3.665551 28 C 4.403942 4.727779 3.809470 4.770808 4.657943 29 C 4.715029 5.087901 4.353908 5.125970 5.096592 30 C 4.383790 4.399083 3.851565 4.424419 4.637557 31 C 3.688590 3.113799 2.564737 3.127534 3.617183 32 H 3.130946 4.457736 5.221274 6.632456 7.638490 33 H 1.081084 2.861279 3.589959 4.875660 5.919134 34 H 4.381093 2.658089 1.923804 2.480358 3.077308 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878398 4.951789 5.672671 37 H 8.615758 6.563350 6.822463 6.313259 7.047948 38 H 10.091262 8.353758 8.560448 8.276653 8.864354 39 H 8.625405 7.299645 6.944822 7.075911 7.213842 40 H 6.849657 5.155478 4.630780 4.613400 4.789704 41 H 4.018578 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060451 43 H 5.032419 5.080070 4.700885 5.099366 5.350146 44 H 2.725440 1.091295 2.189206 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076308 4.224450 2.785717 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299708 6.767792 27 C 4.873462 7.239192 6.556105 10.533279 7.373755 28 C 6.128309 8.532101 7.909045 11.868541 8.753722 29 C 6.579229 8.992132 8.556429 12.919286 9.552185 30 C 5.874460 8.221717 7.968681 12.739381 9.100330 31 C 4.532893 6.859824 6.616177 11.498360 7.771877 32 H 6.759470 7.926048 7.041843 8.887183 7.135297 33 H 5.733876 7.630295 7.224155 11.294911 8.086360 34 H 2.436319 4.187177 3.172123 7.107402 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742441 2.729791 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768500 6.907815 42 H 7.643535 10.058873 9.632880 13.936942 10.622503 43 H 6.519900 8.782623 8.670868 13.633832 9.877281 44 H 3.386218 5.145624 5.014322 9.892365 6.135862 45 H 2.552527 3.923287 3.538361 8.138929 4.486227 46 H 2.767249 4.799251 4.189990 8.574630 5.085817 47 H 2.690992 4.482875 4.394825 9.432150 5.580344 48 H 3.436270 5.707382 5.404080 10.242601 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038866 7.930659 6.719316 27 C 8.705467 9.614344 9.370982 8.149453 7.063855 28 C 10.088787 10.997927 10.730240 9.486771 8.425430 29 C 10.851019 11.859844 11.718469 10.529490 9.386772 30 C 10.333760 11.442484 11.463917 10.369443 9.137863 31 C 8.979627 10.112092 10.194819 9.152683 7.889555 32 H 7.905826 8.355940 8.091685 7.332435 6.823959 33 H 9.102247 10.066484 10.126405 9.223679 8.166979 34 H 5.112890 6.007116 5.854243 4.737406 3.545489 35 H 6.804306 8.074509 8.404141 7.546732 6.171445 36 H 2.932484 4.252815 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676761 7.403526 6.419219 42 H 11.928308 12.926134 12.755882 11.546297 10.425418 43 H 11.064422 12.225352 12.329758 11.281035 10.016776 44 H 7.100230 8.259289 8.573394 7.796347 6.559612 45 H 5.426202 6.528702 6.830068 6.111418 4.920040 46 H 6.442880 7.429725 7.308386 6.150475 4.920324 47 H 6.778486 7.934064 8.088427 7.122531 5.810874 48 H 7.832888 8.935625 8.935812 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645123 5.637808 6.466832 7.232435 7.238905 33 H 3.156628 3.668862 4.082631 4.086042 3.621160 34 H 3.196447 3.611175 4.996442 5.879391 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104269 36 H 7.302354 8.315330 9.603056 10.032399 9.217268 37 H 8.342475 9.148847 10.519218 11.167779 10.526094 38 H 10.060716 10.637999 12.023837 12.856386 12.392935 39 H 8.154360 8.188488 9.471601 10.606726 10.588465 40 H 5.900468 6.128604 7.467399 8.477624 8.320643 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051195 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324001 3.654300 4.734720 5.439765 5.222876 47 H 4.008387 4.727613 5.639643 5.960344 5.406270 48 H 2.666761 3.192208 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435995 5.005965 4.958741 0.000000 35 H 2.832797 7.123842 4.789514 3.483055 0.000000 36 H 7.857477 8.728004 8.554347 5.229405 5.206397 37 H 9.148615 8.359672 9.279011 5.640855 6.817414 38 H 11.046501 9.108837 10.906904 7.030399 8.943286 39 H 9.448901 7.389575 9.498271 5.025222 8.085040 40 H 7.131759 6.464419 7.579291 2.761442 5.629922 41 H 3.369445 5.293485 4.221885 3.170551 4.522596 42 H 3.390731 8.017057 4.853239 6.933336 6.064455 43 H 2.136240 8.028715 4.130998 6.557886 4.576311 44 H 2.806422 5.154479 2.687430 3.641698 2.564512 45 H 4.106437 4.594269 3.791858 2.555330 3.019866 46 H 4.248284 7.414983 6.252130 2.655726 3.062789 47 H 4.428776 8.594207 6.840478 3.887189 2.514401 48 H 3.065555 7.890619 5.742585 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301532 4.959275 4.305050 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811203 10.096623 7.340883 5.439275 42 H 11.095208 12.250926 13.927997 11.582124 9.496004 43 H 9.728921 11.173582 13.144598 11.552266 9.241164 44 H 6.036954 7.111112 9.066901 8.311491 6.116865 45 H 4.829003 5.526251 7.347009 6.683737 4.608247 46 H 5.810310 6.879193 8.455289 6.376669 4.040561 47 H 5.373037 6.965499 8.863765 7.540651 5.153434 48 H 6.703479 8.112983 9.925168 8.087684 5.702441 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772527 0.000000 46 H 3.495125 6.394539 6.057685 4.767558 4.406540 47 H 4.897052 6.874103 5.985670 4.912788 4.822188 48 H 3.556633 5.132394 4.544117 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584664936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3444 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 3 cycles NFock= 3 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 -0.000000036 -0.000000069 -0.000000261 2 9 0.000000200 0.000000568 0.000000315 3 9 0.000000225 0.000000887 0.000000233 4 8 0.000000027 0.000000160 0.000000054 5 7 0.000000183 0.000000050 0.000000554 6 7 0.000000031 -0.000000135 0.000000453 7 7 0.000000213 0.000000056 0.000000789 8 7 -0.000000061 -0.000000175 -0.000000150 9 7 -0.000000429 -0.000001289 -0.000000649 10 6 0.000000132 -0.000000153 0.000000742 11 6 0.000000168 0.000000129 0.000000619 12 6 0.000000068 0.000000146 0.000000339 13 6 0.000000058 0.000000159 0.000000100 14 6 0.000000039 0.000000307 -0.000000099 15 6 0.000000005 0.000000421 -0.000000318 16 6 -0.000000141 0.000000023 -0.000000168 17 6 -0.000000092 -0.000000376 -0.000000287 18 6 -0.000000092 -0.000000358 -0.000000369 19 6 -0.000000189 -0.000001237 -0.000000414 20 6 -0.000000202 -0.000000557 -0.000000415 21 6 -0.000000265 -0.000000807 -0.000000424 22 6 -0.000000498 -0.000000899 -0.000000407 23 6 -0.000000331 -0.000000925 -0.000000599 24 6 -0.000000233 -0.000000697 -0.000000631 25 6 -0.000000273 -0.000000460 -0.000000424 26 6 0.000000127 0.000000496 0.000000182 27 6 0.000000138 0.000000583 0.000000193 28 6 0.000000266 0.000000802 0.000000217 29 6 0.000000257 0.000000957 0.000000356 30 6 0.000000250 0.000000877 0.000000390 31 6 0.000000217 0.000000640 0.000000296 32 1 0.000000125 -0.000000262 0.000000737 33 1 0.000000248 0.000000318 0.000000734 34 1 -0.000000006 0.000000013 -0.000000114 35 1 0.000000069 0.000000332 -0.000000009 36 1 -0.000000215 -0.000000476 -0.000000376 37 1 -0.000000245 -0.000000860 -0.000000349 38 1 -0.000000347 -0.000001186 -0.000000447 39 1 -0.000000229 -0.000000677 -0.000000525 40 1 -0.000000147 -0.000000343 -0.000000378 41 1 0.000000120 0.000000465 0.000000091 42 1 0.000000327 0.000001138 0.000000403 43 1 0.000000313 0.000000980 0.000000447 44 1 0.000000129 0.000000167 0.000000433 45 1 0.000000058 -0.000000121 0.000000228 46 1 -0.000000017 0.000000353 -0.000000385 47 1 -0.000000012 0.000000431 -0.000000451 48 1 0.000000064 0.000000607 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000444 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 0.000000032 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= -1.36D-12 DEPred=-6.73D-12 R= 2.03D-01 Trust test= 2.03D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.70805962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000017 0.000004 NO Predicted change in Energy=-7.605787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977250 6.694373 2 9 0 -2.005375 10.811611 2.790465 3 9 0 2.380424 9.362856 -0.051222 4 8 0 1.084752 8.431532 4.468649 5 7 0 1.112912 11.206998 5.095353 6 7 0 2.111522 10.935103 5.962658 7 7 0 2.702807 12.624615 4.577913 8 7 0 -0.487057 7.380683 6.491409 9 7 0 3.763378 4.203127 11.978394 10 6 0 3.037984 11.809898 5.611610 11 6 0 1.483573 12.211745 4.279357 12 6 0 -0.111176 10.438716 5.109422 13 6 0 -0.054421 9.196623 4.176824 14 6 0 -1.350911 8.340593 4.375887 15 6 0 -1.363114 7.114370 3.453563 16 6 0 -1.472201 7.893359 5.806947 17 6 0 -2.182726 7.278565 8.051757 18 6 0 -0.862547 7.032627 7.771373 19 6 0 2.980402 4.686042 11.266888 20 6 0 0.125103 6.437947 8.682746 21 6 0 -0.109196 6.369095 10.064292 22 6 0 0.820801 5.793628 10.914433 23 6 0 2.016788 5.278598 10.393128 24 6 0 2.266433 5.349714 9.015737 25 6 0 1.326854 5.924555 8.174060 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182084 9.293442 1.967005 28 6 0 1.293239 9.720931 0.652484 29 6 0 0.324966 10.502234 0.040648 30 6 0 -0.793886 10.863895 0.784488 31 6 0 -0.902680 10.436144 2.097902 32 1 0 3.987971 11.865129 6.126159 33 1 0 0.841901 12.607211 3.504369 34 1 0 0.914040 7.995906 5.326340 35 1 0 -2.211647 8.972420 4.139680 36 1 0 -2.732902 7.070630 8.958191 37 1 0 -1.018928 6.784514 10.485365 38 1 0 0.632210 5.747637 11.981600 39 1 0 3.191835 4.952245 8.612752 40 1 0 1.515729 5.973369 7.107563 41 1 0 1.958470 8.684673 2.413067 42 1 0 0.446200 10.817707 -0.989490 43 1 0 -1.583708 11.472971 0.358731 44 1 0 -0.939511 11.090530 4.826714 45 1 0 -0.259672 10.114538 6.140910 46 1 0 -0.479557 6.497712 3.633356 47 1 0 -2.255043 6.509373 3.635962 48 1 0 -1.366254 7.421435 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441770 3.897763 5.612013 2.845481 0.000000 6 N 5.920270 5.198740 6.221818 3.090985 1.350321 7 N 7.628563 5.352470 5.672028 4.495774 2.192064 8 N 2.556260 5.270061 7.413331 2.768831 4.376021 9 N 9.350310 12.703095 13.162334 9.025006 10.171305 10 C 7.203509 5.864376 6.203876 4.066305 2.082285 11 C 6.599090 4.043505 5.260649 3.805903 1.346386 12 C 4.088025 3.017384 5.830763 2.422730 1.445284 13 C 4.036469 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879386 2.439124 3.847640 15 C 3.716400 3.810746 5.599401 2.959284 5.057251 16 C 1.738193 4.230796 7.163818 2.935758 4.262556 17 C 1.715142 6.339957 9.530209 4.984417 5.918965 18 C 2.543650 6.355802 8.782928 4.081286 5.337499 19 C 8.190298 11.585781 12.261003 7.989884 9.170509 20 C 3.983503 7.641128 9.482814 4.759613 6.048884 21 C 4.700519 8.731552 10.839024 6.081972 7.041961 22 C 6.074956 9.958227 11.636899 6.969673 7.953087 23 C 6.765800 10.227048 11.220421 6.775629 8.001833 24 C 6.297190 9.318512 9.916050 5.618717 7.141974 25 C 4.981782 7.998134 8.977037 4.480359 6.117876 26 C 5.265523 2.375785 3.626384 2.357951 3.023891 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594248 4.079387 1.343648 4.033501 4.688283 29 C 7.840137 3.617692 2.351920 4.946946 5.164068 30 C 6.926090 2.344010 3.609401 4.797782 4.726220 31 C 5.605758 1.355196 4.068102 3.686298 3.693446 32 H 7.985885 6.939521 6.856064 4.792245 3.124366 33 H 6.789759 3.441050 5.053230 4.292448 2.136650 34 H 4.112712 4.783496 5.739077 0.977009 3.225526 35 H 2.843150 2.290317 6.229223 3.356639 4.118173 36 H 2.449579 7.250178 10.609898 6.048349 6.842612 37 H 4.424841 8.740828 11.367635 6.583237 7.290771 38 H 6.772131 10.820242 12.685222 7.990777 8.800914 39 H 7.122530 9.759210 9.755836 5.806792 7.471008 40 H 4.925250 7.378623 7.967717 3.632103 5.621576 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873689 4.505365 2.595797 5.991065 6.133626 43 H 7.366602 2.555099 4.509434 5.767361 5.456930 44 H 4.157038 2.315204 6.148259 3.360971 2.073204 45 H 3.491424 3.841728 6.773303 2.726984 2.042216 46 H 4.211110 4.652774 5.473999 2.623821 5.181772 47 H 3.465800 4.391634 6.574591 3.942371 5.961596 48 H 4.611160 3.471374 4.882539 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434647 6.429270 0.000000 9 N 9.178084 11.261145 7.633484 0.000000 10 C 1.321678 1.358174 5.728692 9.946110 0.000000 11 C 2.204004 1.321411 5.667073 11.340664 2.086282 12 C 2.432035 3.602659 3.376795 10.053732 3.471245 13 C 3.301942 4.417499 2.973569 10.018737 4.295437 14 C 4.608445 5.901380 2.478528 10.053492 5.729353 15 C 5.741660 6.939645 3.172839 10.364797 6.787843 16 C 4.703140 6.428530 1.304543 8.894710 5.976554 17 C 6.014580 8.032202 2.306601 7.760990 7.330969 18 C 5.229327 7.360724 1.378566 6.863256 6.534603 19 C 8.242608 10.384622 6.487647 1.162970 9.095868 20 C 5.618643 7.859329 2.462813 5.393771 6.839196 21 C 6.527130 8.782894 3.732503 4.832395 7.702821 22 C 7.254020 9.505567 4.877743 3.510052 8.320537 23 C 7.185687 9.394216 5.090325 2.592351 8.158654 24 C 6.367249 8.532811 4.251914 3.511816 7.342843 25 C 5.532774 7.727633 2.870870 4.834555 6.643145 26 C 4.040233 4.387076 4.430798 11.355584 4.673330 27 C 4.418614 4.497349 5.187959 11.523989 4.802090 28 C 5.508334 5.082053 6.537527 12.838380 5.656930 29 C 6.200754 5.544854 7.212197 13.928791 6.332935 30 C 5.938005 5.451337 6.692971 13.799929 6.235323 31 C 4.926531 4.892790 5.367634 12.579616 5.455472 32 H 2.100652 2.150704 6.345829 9.643930 1.081798 33 H 3.232811 2.148434 6.164831 12.287098 3.146260 34 H 3.236934 5.018443 1.923268 8.170296 4.374820 35 H 5.085781 6.138602 3.322419 10.949545 6.146258 36 H 6.883009 8.920790 3.350368 7.716596 8.183116 37 H 6.890718 9.102531 4.073081 5.635881 8.091138 38 H 8.082440 10.314784 5.836248 3.491381 9.116771 39 H 6.632094 8.682415 4.891999 3.495052 7.487185 40 H 5.126849 7.214384 2.524149 5.648955 6.214515 41 H 4.205645 4.556724 4.930909 10.716223 4.600332 42 H 7.149786 6.273211 8.285406 14.930585 7.160748 43 H 6.734094 6.123887 7.453805 14.712530 7.004734 44 H 3.259345 3.960025 4.091319 10.986357 4.117526 45 H 2.515485 4.185657 2.765595 9.230707 3.745523 46 H 5.641788 6.968397 2.991347 9.638843 6.671274 47 H 6.638335 7.928665 3.469659 10.542122 7.746927 48 H 6.090856 6.953588 4.180229 11.327961 6.995641 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386281 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451476 2.969474 2.523073 1.504214 2.481358 17 C 7.211728 4.789072 4.819101 3.915589 4.673555 18 C 6.672460 4.387709 4.272789 3.671321 4.347498 19 C 10.377972 8.975829 8.934456 8.921990 9.263421 20 C 7.387287 5.369415 5.286383 4.934340 5.478749 21 C 8.374899 6.411907 6.531477 6.147081 6.769747 22 C 9.255038 7.492902 7.598800 7.345471 7.885330 23 C 9.259106 7.685870 7.634347 7.544826 7.934189 24 C 8.374582 6.841802 6.603040 6.599904 6.872074 25 C 7.397433 5.642480 5.347171 5.237727 5.561895 26 C 3.316193 2.517892 1.524981 2.537841 2.998737 27 C 3.735553 3.585940 2.534092 3.623079 3.665549 28 C 4.403929 4.727780 3.809470 4.770807 4.657941 29 C 4.715024 5.087900 4.353908 5.125969 5.096590 30 C 4.383791 4.399082 3.851565 4.424419 4.637555 31 C 3.688591 3.113799 2.564737 3.127534 3.617182 32 H 3.130947 4.457736 5.221279 6.632456 7.638494 33 H 1.081084 2.861280 3.589945 4.875654 5.919120 34 H 4.381077 2.658090 1.923804 2.480357 3.077309 35 H 4.916034 2.739052 2.169165 1.093557 2.154789 36 H 8.130265 5.747214 5.878399 4.951789 5.672668 37 H 8.615793 6.563381 6.822480 6.313265 7.047944 38 H 10.091286 8.353782 8.560460 8.276657 8.864349 39 H 8.625359 7.299628 6.944809 7.075907 7.213846 40 H 6.849606 5.155454 4.630762 4.613396 4.789711 41 H 4.018557 3.824975 2.724823 3.863037 3.818561 42 H 5.547994 6.136044 5.437770 6.176810 6.060449 43 H 5.032426 5.080069 4.700885 5.099366 5.350145 44 H 2.725447 1.091295 2.189207 2.816851 4.227864 45 H 3.301903 1.091380 2.177689 2.730016 4.176174 46 H 6.076295 4.224451 2.785717 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880665 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741028 6.611818 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248319 5.759071 10.299708 6.767793 27 C 4.873461 7.239191 6.556104 10.533277 7.373754 28 C 6.128309 8.532100 7.909044 11.868539 8.753721 29 C 6.579228 8.992132 8.556429 12.919284 9.552185 30 C 5.874461 8.221719 7.968682 12.739381 9.100331 31 C 4.532894 6.859827 6.616179 11.498362 7.771878 32 H 6.759462 7.926033 7.041827 8.887159 7.135278 33 H 5.733876 7.630307 7.224158 11.294902 8.086359 34 H 2.436318 4.187176 3.172122 7.107403 3.783533 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607434 2.940128 37 H 4.829347 2.742437 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186753 5.883229 4.633996 2.675819 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276849 9.768497 6.907813 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519901 8.782626 8.670870 13.633833 9.877283 44 H 3.386225 5.145636 5.014332 9.892373 6.135871 45 H 2.552527 3.923291 3.538367 8.138938 4.486235 46 H 2.767249 4.799248 4.189988 8.574630 5.085815 47 H 2.690991 4.482871 4.394822 9.432150 5.580342 48 H 3.436270 5.707380 5.404079 10.242601 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040302 9.082604 9.038866 7.930651 6.719307 27 C 8.705474 9.614349 9.370980 8.149443 7.063844 28 C 10.088793 10.997932 10.730237 9.486761 8.425420 29 C 10.851026 11.859850 11.718468 10.529481 9.386763 30 C 10.333769 11.442492 11.463917 10.369436 9.137855 31 C 8.979637 10.112100 10.194820 9.152676 7.889547 32 H 7.905824 8.355935 8.091661 7.332393 6.823918 33 H 9.102267 10.066499 10.126398 9.223650 8.166951 34 H 5.112897 6.007122 5.854243 4.737399 3.545479 35 H 6.804309 8.074512 8.404142 7.546730 6.171442 36 H 2.932480 4.252814 5.275413 5.287552 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257020 9.051279 8.676757 7.403515 6.419207 42 H 11.928315 12.926140 12.755880 11.546288 10.425408 43 H 11.064431 12.225361 12.329759 11.281028 10.016769 44 H 7.100253 8.259310 8.573403 7.796343 6.559606 45 H 5.426224 6.528722 6.830076 6.111414 4.920032 46 H 6.442875 7.429721 7.308385 6.150478 4.920327 47 H 6.778477 7.934056 8.088426 7.122536 5.810880 48 H 7.832886 8.935623 8.935812 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645139 5.637831 6.466861 7.232464 7.238928 33 H 3.156605 3.668826 4.082594 4.086015 3.621147 34 H 3.196446 3.611174 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104270 36 H 7.302355 8.315329 9.603056 10.032400 9.217270 37 H 8.342490 9.148860 10.519231 11.167794 10.526111 38 H 10.060728 10.638008 12.023847 12.856396 12.392948 39 H 8.154346 8.188471 9.471584 10.606710 10.588451 40 H 5.900451 6.128584 7.467380 8.477607 8.320627 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739525 3.988563 4.927999 4.985120 4.051192 45 H 3.462574 4.491586 5.717454 6.140465 5.434904 46 H 3.323999 3.654297 4.734717 5.439762 5.222873 47 H 4.008386 4.727611 5.639641 5.960342 5.406269 48 H 2.666759 3.192206 3.928295 4.235703 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495177 0.000000 33 H 3.120136 4.161997 0.000000 34 H 4.435994 5.005961 4.958721 0.000000 35 H 2.832798 7.123843 4.789518 3.483054 0.000000 36 H 7.857478 8.727987 8.554363 5.229404 5.206396 37 H 9.148631 8.359687 9.279051 5.640867 6.817421 38 H 11.046514 9.108843 10.906932 7.030407 8.943291 39 H 9.448888 7.389516 9.498225 5.025209 8.085036 40 H 7.131743 6.464361 7.579242 2.761420 5.629917 41 H 3.369445 5.293508 4.221845 3.170550 4.522596 42 H 3.390731 8.017088 4.853213 6.933336 6.064456 43 H 2.136241 8.028737 4.130995 6.557885 4.576312 44 H 2.806420 5.154478 2.687443 3.641700 2.564515 45 H 4.106435 4.594264 3.791864 2.555333 3.019861 46 H 4.248282 7.414987 6.252109 2.655728 3.062789 47 H 4.428775 8.594209 6.840469 3.887190 2.514401 48 H 3.065553 7.890628 5.742568 3.750287 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313402 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301538 4.959275 4.305051 0.000000 40 H 4.762318 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811214 10.096631 7.340865 5.439253 42 H 11.095208 12.250941 13.928007 11.582108 9.495987 43 H 9.728924 11.173599 13.144612 11.552253 9.241150 44 H 6.036965 7.111147 9.066929 8.311477 6.116847 45 H 4.829007 5.526284 7.347036 6.683725 4.608226 46 H 5.810307 6.879186 8.455283 6.376674 4.040571 47 H 5.373033 6.965486 8.863754 7.540661 5.153448 48 H 6.703476 8.112980 9.925165 8.087687 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473493 5.985220 4.530355 0.000000 45 H 4.567437 7.199674 6.085393 1.772528 0.000000 46 H 3.495122 6.394536 6.057683 4.767561 4.406541 47 H 4.897049 6.874101 5.985669 4.912791 4.822186 48 H 3.556632 5.132392 4.544115 4.416970 4.736581 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586092442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1158. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000093 -0.000000104 -0.000000150 2 9 0.000000174 0.000000575 0.000000323 3 9 0.000000237 0.000000893 0.000000220 4 8 0.000000036 0.000000136 -0.000000040 5 7 0.000000000 0.000000011 0.000000433 6 7 0.000000174 -0.000000216 0.000000567 7 7 0.000000162 0.000000025 0.000000850 8 7 -0.000000077 -0.000000138 -0.000000307 9 7 -0.000000415 -0.000001286 -0.000000641 10 6 0.000000124 -0.000000084 0.000000577 11 6 0.000000287 0.000000232 0.000000760 12 6 0.000000122 0.000000008 0.000000298 13 6 0.000000098 0.000000317 0.000000126 14 6 0.000000031 0.000000216 -0.000000091 15 6 0.000000015 0.000000431 -0.000000302 16 6 0.000000029 0.000000011 -0.000000200 17 6 -0.000000192 -0.000000331 -0.000000360 18 6 -0.000000220 -0.000000361 -0.000000210 19 6 -0.000000466 -0.000001085 -0.000000677 20 6 -0.000000204 -0.000000558 -0.000000335 21 6 -0.000000242 -0.000000783 -0.000000405 22 6 -0.000000168 -0.000001046 -0.000000505 23 6 -0.000000344 -0.000000927 -0.000000461 24 6 -0.000000279 -0.000000718 -0.000000402 25 6 -0.000000164 -0.000000568 -0.000000414 26 6 0.000000168 0.000000491 0.000000198 27 6 0.000000192 0.000000575 0.000000131 28 6 0.000000178 0.000000825 0.000000258 29 6 0.000000301 0.000000953 0.000000353 30 6 0.000000289 0.000000865 0.000000351 31 6 0.000000178 0.000000659 0.000000269 32 1 0.000000095 -0.000000283 0.000000710 33 1 0.000000221 0.000000328 0.000000746 34 1 -0.000000030 -0.000000017 -0.000000031 35 1 0.000000069 0.000000347 -0.000000015 36 1 -0.000000155 -0.000000502 -0.000000365 37 1 -0.000000256 -0.000000806 -0.000000360 38 1 -0.000000345 -0.000001148 -0.000000501 39 1 -0.000000281 -0.000000680 -0.000000521 40 1 -0.000000177 -0.000000339 -0.000000435 41 1 0.000000114 0.000000475 0.000000091 42 1 0.000000329 0.000001131 0.000000419 43 1 0.000000301 0.000000980 0.000000457 44 1 0.000000128 0.000000165 0.000000385 45 1 0.000000025 -0.000000066 0.000000298 46 1 -0.000000012 0.000000358 -0.000000387 47 1 -0.000000021 0.000000425 -0.000000449 48 1 0.000000066 0.000000614 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000030 Search for a local minimum. Step number 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= 3.59D-11 DEPred=-7.61D-12 R=-4.72D+00 Trust test=-4.72D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.71638143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368380D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -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 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.085231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977246 6.694370 2 9 0 -2.005372 10.811609 2.790468 3 9 0 2.380431 9.362866 -0.051219 4 8 0 1.084754 8.431526 4.468647 5 7 0 1.112910 11.206998 5.095352 6 7 0 2.111535 10.935094 5.962636 7 7 0 2.702785 12.624636 4.577914 8 7 0 -0.487057 7.380677 6.491407 9 7 0 3.763373 4.203126 11.978399 10 6 0 3.037985 11.809902 5.611590 11 6 0 1.483550 12.211763 4.279370 12 6 0 -0.111174 10.438709 5.109426 13 6 0 -0.054418 9.196619 4.176825 14 6 0 -1.350909 8.340588 4.375885 15 6 0 -1.363109 7.114366 3.453559 16 6 0 -1.472199 7.893352 5.806944 17 6 0 -2.182727 7.278562 8.051755 18 6 0 -0.862547 7.032623 7.771372 19 6 0 2.980397 4.686041 11.266892 20 6 0 0.125102 6.437945 8.682746 21 6 0 -0.109187 6.369118 10.064294 22 6 0 0.820810 5.793652 10.914438 23 6 0 2.016785 5.278597 10.393131 24 6 0 2.266419 5.349688 9.015736 25 6 0 1.326842 5.924529 8.174058 26 6 0 0.065211 9.648515 2.725258 27 6 0 1.182089 9.293445 1.967006 28 6 0 1.293245 9.720937 0.652487 29 6 0 0.324972 10.502241 0.040652 30 6 0 -0.793882 10.863899 0.784492 31 6 0 -0.902676 10.436145 2.097904 32 1 0 3.987980 11.865130 6.126125 33 1 0 0.841862 12.607241 3.504400 34 1 0 0.914043 7.995900 5.326338 35 1 0 -2.211645 8.972415 4.139677 36 1 0 -2.732902 7.070628 8.958190 37 1 0 -1.018910 6.784558 10.485368 38 1 0 0.632226 5.747681 11.981606 39 1 0 3.191812 4.952199 8.612751 40 1 0 1.515708 5.973324 7.107558 41 1 0 1.958475 8.684676 2.413068 42 1 0 0.446206 10.817716 -0.989485 43 1 0 -1.583705 11.472975 0.358736 44 1 0 -0.939513 11.090520 4.826722 45 1 0 -0.259665 10.114528 6.140914 46 1 0 -0.479552 6.497709 3.633353 47 1 0 -2.255038 6.509368 3.635956 48 1 0 -1.366248 7.421432 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441770 3.897757 5.612008 2.845487 0.000000 6 N 5.920281 5.198733 6.221789 3.090977 1.350321 7 N 7.628562 5.352456 5.672031 4.495792 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376025 9 N 9.350309 12.703092 13.162338 9.025006 10.171308 10 C 7.203517 5.864365 6.203852 4.066308 2.082285 11 C 6.599083 4.043494 5.260667 3.805924 1.346386 12 C 4.088022 3.017385 5.830763 2.422731 1.445284 13 C 4.036469 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879388 2.439124 3.847641 15 C 3.716402 3.810748 5.599403 2.959282 5.057251 16 C 1.738193 4.230795 7.163819 2.935759 4.262558 17 C 1.715142 6.339954 9.530211 4.984417 5.918965 18 C 2.543650 6.355799 8.782931 4.081287 5.337501 19 C 8.190297 11.585778 12.261007 7.989885 9.170512 20 C 3.983503 7.641125 9.482817 4.759614 6.048886 21 C 4.700519 8.731540 10.839019 6.081965 7.041945 22 C 6.074956 9.958217 11.636895 6.969667 7.953075 23 C 6.765799 10.227045 11.220425 6.775629 8.001836 24 C 6.297189 9.318516 9.916061 5.618726 7.141994 25 C 4.981781 7.998140 8.977048 4.480370 6.117898 26 C 5.265522 2.375786 3.626384 2.357951 3.023887 27 C 6.424482 3.625302 2.348207 2.647751 3.667836 28 C 7.594248 4.079387 1.343649 4.033501 4.688278 29 C 7.840136 3.617692 2.351920 4.946946 5.164061 30 C 6.926089 2.344010 3.609401 4.797782 4.726213 31 C 5.605757 1.355196 4.068102 3.686298 3.693439 32 H 7.985897 6.939509 6.856028 4.792243 3.124365 33 H 6.789744 3.441038 5.053275 4.292477 2.136650 34 H 4.112714 4.783497 5.739078 0.977009 3.225532 35 H 2.843150 2.290316 6.229223 3.356639 4.118172 36 H 2.449580 7.250175 10.609900 6.048349 6.842612 37 H 4.424841 8.740809 11.367623 6.583224 7.290741 38 H 6.772132 10.820228 12.685215 7.990768 8.800892 39 H 7.122529 9.759221 9.755854 5.806807 7.471040 40 H 4.925248 7.378636 7.967737 3.632125 5.621616 41 H 6.562393 4.514240 2.590502 2.247861 3.777795 42 H 8.873688 4.505365 2.595797 5.991065 6.133619 43 H 7.366599 2.555098 4.509434 5.767361 5.456923 44 H 4.157027 2.315206 6.148262 3.360971 2.073203 45 H 3.491424 3.841732 6.773302 2.726983 2.042217 46 H 4.211113 4.652775 5.474002 2.623818 5.181774 47 H 3.465804 4.391635 6.574594 3.942369 5.961597 48 H 4.611162 3.471376 4.882541 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434655 6.429281 0.000000 9 N 9.178091 11.261165 7.633483 0.000000 10 C 1.321678 1.358174 5.728703 9.946129 0.000000 11 C 2.204004 1.321411 5.667080 11.340675 2.086281 12 C 2.432036 3.602659 3.376792 10.053725 3.471245 13 C 3.301934 4.417505 2.973569 10.018735 4.295434 14 C 4.608444 5.901383 2.478528 10.053491 5.729354 15 C 5.741654 6.939651 3.172839 10.364797 6.787841 16 C 4.703147 6.428535 1.304543 8.894709 5.976562 17 C 6.014593 8.032204 2.306602 7.760988 7.330980 18 C 5.229338 7.360732 1.378566 6.863255 6.534616 19 C 8.242616 10.384642 6.487646 1.162970 9.095887 20 C 5.618654 7.859341 2.462813 5.393771 6.839211 21 C 6.527124 8.782885 3.732501 4.832395 7.702818 22 C 7.254016 9.505562 4.877742 3.510052 8.320536 23 C 7.185696 9.394234 5.090325 2.592351 8.158672 24 C 6.367273 8.532851 4.251915 3.511815 7.342880 25 C 5.532802 7.727671 2.870873 4.834555 6.643182 26 C 4.040216 4.387076 4.430798 11.355584 4.673317 27 C 4.418590 4.497354 5.187960 11.523990 4.802072 28 C 5.508308 5.082052 6.537529 12.838382 5.656907 29 C 6.200731 5.544845 7.212198 13.928792 6.332912 30 C 5.937987 5.451324 6.692971 13.799928 6.235303 31 C 4.926517 4.892780 5.367633 12.579615 5.455457 32 H 2.100652 2.150704 6.345842 9.643955 1.081798 33 H 3.232811 2.148434 6.164836 12.287108 3.146260 34 H 3.236932 5.018460 1.923269 8.170295 4.374827 35 H 5.085782 6.138599 3.322419 10.949544 6.146257 36 H 6.883024 8.920791 3.350368 7.716594 8.183128 37 H 6.890700 9.102502 4.073077 5.635881 8.091118 38 H 8.082427 10.314766 5.836245 3.491381 9.116760 39 H 6.632129 8.682473 4.892001 3.495051 7.487237 40 H 5.126892 7.214444 2.524153 5.648954 6.214571 41 H 4.205620 4.556736 4.930911 10.716225 4.600318 42 H 7.149762 6.273201 8.285407 14.930587 7.160723 43 H 6.734078 6.123870 7.453804 14.712529 7.004714 44 H 3.259349 3.960020 4.091312 10.986347 4.117526 45 H 2.515493 4.185657 2.765592 9.230696 3.745527 46 H 5.641780 6.968408 2.991347 9.638844 6.671274 47 H 6.638332 7.928670 3.469659 10.542124 7.746927 48 H 6.090846 6.953591 4.180229 11.327961 6.995635 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969472 2.523073 1.504214 2.481359 17 C 7.211723 4.789067 4.819100 3.915589 4.673557 18 C 6.672462 4.387703 4.272788 3.671321 4.347499 19 C 10.377982 8.975822 8.934454 8.921989 9.263421 20 C 7.387292 5.369409 5.286382 4.934339 5.478751 21 C 8.374883 6.411887 6.531467 6.147078 6.769751 22 C 9.255026 7.492884 7.598792 7.345469 7.885334 23 C 9.259115 7.685864 7.634346 7.544825 7.934191 24 C 8.374612 6.841808 6.603046 6.599906 6.872072 25 C 7.397464 5.642489 5.347179 5.237729 5.561893 26 C 3.316202 2.517892 1.524981 2.537842 2.998739 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403942 4.727779 3.809470 4.770808 4.657944 29 C 4.715029 5.087901 4.353908 5.125970 5.096593 30 C 4.383789 4.399083 3.851565 4.424419 4.637557 31 C 3.688589 3.113799 2.564737 3.127534 3.617183 32 H 3.130946 4.457736 5.221274 6.632456 7.638490 33 H 1.081084 2.861279 3.589960 4.875660 5.919135 34 H 4.381094 2.658089 1.923804 2.480358 3.077308 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878398 4.951789 5.672671 37 H 8.615758 6.563350 6.822463 6.313259 7.047949 38 H 10.091262 8.353757 8.560448 8.276653 8.864354 39 H 8.625405 7.299643 6.944821 7.075911 7.213843 40 H 6.849657 5.155477 4.630780 4.613401 4.789705 41 H 4.018579 3.824974 2.724823 3.863039 3.818563 42 H 5.547998 6.136044 5.437770 6.176810 6.060452 43 H 5.032418 5.080070 4.700885 5.099366 5.350146 44 H 2.725439 1.091295 2.189206 2.816847 4.227861 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076309 4.224450 2.785716 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299707 6.767792 27 C 4.873462 7.239192 6.556105 10.533279 7.373755 28 C 6.128309 8.532101 7.909045 11.868541 8.753722 29 C 6.579229 8.992132 8.556429 12.919285 9.552185 30 C 5.874460 8.221718 7.968681 12.739381 9.100330 31 C 4.532894 6.859825 6.616177 11.498360 7.771877 32 H 6.759471 7.926051 7.041845 8.887184 7.135298 33 H 5.733876 7.630294 7.224155 11.294911 8.086360 34 H 2.436319 4.187177 3.172123 7.107402 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742441 2.729791 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768500 6.907815 42 H 7.643536 10.058873 9.632880 13.936942 10.622503 43 H 6.519900 8.782623 8.670869 13.633832 9.877281 44 H 3.386218 5.145623 5.014321 9.892363 6.135860 45 H 2.552528 3.923287 3.538361 8.138927 4.486226 46 H 2.767249 4.799251 4.189990 8.574631 5.085818 47 H 2.690992 4.482875 4.394825 9.432151 5.580345 48 H 3.436270 5.707382 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082597 9.038866 7.930659 6.719316 27 C 8.705467 9.614344 9.370982 8.149453 7.063855 28 C 10.088787 10.997927 10.730240 9.486771 8.425430 29 C 10.851019 11.859844 11.718469 10.529490 9.386772 30 C 10.333760 11.442484 11.463917 10.369443 9.137863 31 C 8.979627 10.112092 10.194819 9.152683 7.889555 32 H 7.905828 8.355942 8.091686 7.332436 6.823960 33 H 9.102246 10.066483 10.126404 9.223679 8.166979 34 H 5.112891 6.007116 5.854243 4.737406 3.545488 35 H 6.804306 8.074509 8.404141 7.546732 6.171444 36 H 2.932484 4.252815 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676760 7.403526 6.419219 42 H 11.928308 12.926134 12.755881 11.546297 10.425417 43 H 11.064421 12.225352 12.329757 11.281035 10.016776 44 H 7.100228 8.259288 8.573392 7.796345 6.559610 45 H 5.426201 6.528700 6.830066 6.111416 4.920038 46 H 6.442881 7.429726 7.308387 6.150476 4.920325 47 H 6.778486 7.934064 8.088428 7.122532 5.810875 48 H 7.832889 8.935626 8.935813 7.822517 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645121 5.637806 6.466828 7.232432 7.238902 33 H 3.156629 3.668865 4.082634 4.086043 3.621160 34 H 3.196447 3.611175 4.996442 5.879390 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302354 8.315330 9.603056 10.032400 9.217268 37 H 8.342475 9.148847 10.519217 11.167779 10.526094 38 H 10.060716 10.637998 12.023837 12.856385 12.392935 39 H 8.154360 8.188487 9.471601 10.606725 10.588465 40 H 5.900468 6.128604 7.467399 8.477624 8.320643 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988565 4.928002 4.985124 4.051196 45 H 3.462574 4.491585 5.717453 6.140466 5.434906 46 H 3.324001 3.654300 4.734720 5.439765 5.222876 47 H 4.008388 4.727613 5.639643 5.960344 5.406271 48 H 2.666761 3.192208 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495158 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435995 5.005966 4.958743 0.000000 35 H 2.832797 7.123842 4.789514 3.483055 0.000000 36 H 7.857477 8.728007 8.554346 5.229405 5.206397 37 H 9.148614 8.359675 9.279010 5.640855 6.817414 38 H 11.046501 9.108839 10.906903 7.030399 8.943286 39 H 9.448900 7.389574 9.498272 5.025222 8.085040 40 H 7.131759 6.464419 7.579292 2.761441 5.629922 41 H 3.369445 5.293483 4.221888 3.170551 4.522596 42 H 3.390731 8.017053 4.853241 6.933336 6.064455 43 H 2.136240 8.028713 4.130997 6.557886 4.576311 44 H 2.806423 5.154479 2.687429 3.641698 2.564512 45 H 4.106437 4.594270 3.791857 2.555330 3.019867 46 H 4.248284 7.414983 6.252131 2.655726 3.062789 47 H 4.428776 8.594207 6.840479 3.887189 2.514402 48 H 3.065555 7.890618 5.742586 3.750285 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301532 4.959275 4.305050 0.000000 40 H 4.762310 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811203 10.096623 7.340883 5.439274 42 H 11.095208 12.250926 13.927997 11.582124 9.496004 43 H 9.728922 11.173582 13.144598 11.552265 9.241164 44 H 6.036953 7.111110 9.066900 8.311489 6.116864 45 H 4.829003 5.526250 7.347007 6.683735 4.608245 46 H 5.810310 6.879193 8.455290 6.376670 4.040562 47 H 5.373037 6.965500 8.863765 7.540652 5.153435 48 H 6.703479 8.112983 9.925169 8.087685 5.702442 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985224 4.530359 0.000000 45 H 4.567434 7.199675 6.085396 1.772527 0.000000 46 H 3.495125 6.394539 6.057685 4.767558 4.406540 47 H 4.897052 6.874103 5.985671 4.912787 4.822189 48 H 3.556633 5.132394 4.544117 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584606874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2447 2232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3108 758. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000051 -0.000000045 -0.000000306 2 9 0.000000222 0.000000555 0.000000313 3 9 0.000000249 0.000000881 0.000000210 4 8 0.000000013 0.000000146 0.000000093 5 7 0.000000320 0.000000017 0.000000645 6 7 -0.000000091 -0.000000039 0.000000311 7 7 0.000000341 0.000000166 0.000000754 8 7 -0.000000159 -0.000000117 -0.000000197 9 7 -0.000000390 -0.000001315 -0.000000614 10 6 0.000000124 -0.000000269 0.000000845 11 6 -0.000000019 0.000000001 0.000000640 12 6 0.000000093 0.000000188 0.000000359 13 6 0.000000041 0.000000175 0.000000056 14 6 0.000000016 0.000000313 -0.000000081 15 6 0.000000017 0.000000417 -0.000000323 16 6 -0.000000032 -0.000000015 -0.000000122 17 6 -0.000000124 -0.000000376 -0.000000237 18 6 -0.000000024 -0.000000355 -0.000000463 19 6 -0.000000457 -0.000001070 -0.000000654 20 6 -0.000000187 -0.000000573 -0.000000411 21 6 -0.000000255 -0.000000821 -0.000000345 22 6 -0.000000331 -0.000000975 -0.000000455 23 6 -0.000000227 -0.000000988 -0.000000518 24 6 -0.000000255 -0.000000710 -0.000000448 25 6 -0.000000211 -0.000000489 -0.000000427 26 6 0.000000120 0.000000502 0.000000156 27 6 0.000000083 0.000000602 0.000000238 28 6 0.000000279 0.000000781 0.000000258 29 6 0.000000252 0.000000971 0.000000324 30 6 0.000000219 0.000000885 0.000000416 31 6 0.000000264 0.000000597 0.000000349 32 1 0.000000148 -0.000000241 0.000000734 33 1 0.000000256 0.000000338 0.000000713 34 1 0.000000006 0.000000025 -0.000000130 35 1 0.000000071 0.000000321 -0.000000011 36 1 -0.000000233 -0.000000485 -0.000000349 37 1 -0.000000264 -0.000000850 -0.000000353 38 1 -0.000000366 -0.000001172 -0.000000486 39 1 -0.000000272 -0.000000657 -0.000000536 40 1 -0.000000160 -0.000000340 -0.000000378 41 1 0.000000118 0.000000472 0.000000074 42 1 0.000000329 0.000001141 0.000000388 43 1 0.000000310 0.000000983 0.000000439 44 1 0.000000135 0.000000157 0.000000434 45 1 0.000000059 -0.000000121 0.000000189 46 1 -0.000000032 0.000000356 -0.000000391 47 1 -0.000000011 0.000000432 -0.000000453 48 1 0.000000064 0.000000600 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001315 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000036 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= -2.41D-11 DEPred=-8.09D-12 R= 2.98D+00 Trust test= 2.98D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.95451638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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=-9.030849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977251 6.694373 2 9 0 -2.005376 10.811609 2.790464 3 9 0 2.380424 9.362856 -0.051223 4 8 0 1.084751 8.431534 4.468649 5 7 0 1.112911 11.206998 5.095354 6 7 0 2.111518 10.935104 5.962663 7 7 0 2.702810 12.624611 4.577917 8 7 0 -0.487057 7.380683 6.491408 9 7 0 3.763379 4.203127 11.978393 10 6 0 3.037982 11.809897 5.611617 11 6 0 1.483577 12.211742 4.279357 12 6 0 -0.111177 10.438718 5.109421 13 6 0 -0.054421 9.196624 4.176824 14 6 0 -1.350911 8.340593 4.375887 15 6 0 -1.363114 7.114370 3.453563 16 6 0 -1.472200 7.893359 5.806947 17 6 0 -2.182725 7.278566 8.051757 18 6 0 -0.862546 7.032628 7.771373 19 6 0 2.980402 4.686042 11.266887 20 6 0 0.125104 6.437947 8.682745 21 6 0 -0.109195 6.369097 10.064291 22 6 0 0.820803 5.793630 10.914433 23 6 0 2.016789 5.278598 10.393127 24 6 0 2.266433 5.349713 9.015736 25 6 0 1.326854 5.924554 8.174059 26 6 0 0.065207 9.648515 2.725255 27 6 0 1.182084 9.293443 1.967004 28 6 0 1.293239 9.720931 0.652483 29 6 0 0.324966 10.502234 0.040647 30 6 0 -0.793888 10.863894 0.784487 31 6 0 -0.902681 10.436144 2.097901 32 1 0 3.987967 11.865128 6.126169 33 1 0 0.841908 12.607208 3.504366 34 1 0 0.914040 7.995908 5.326340 35 1 0 -2.211648 8.972420 4.139680 36 1 0 -2.732901 7.070631 8.958192 37 1 0 -1.018926 6.784517 10.485365 38 1 0 0.632212 5.747640 11.981599 39 1 0 3.191834 4.952242 8.612751 40 1 0 1.515728 5.973367 7.107562 41 1 0 1.958470 8.684674 2.413067 42 1 0 0.446199 10.817706 -0.989491 43 1 0 -1.583710 11.472969 0.358730 44 1 0 -0.939512 11.090532 4.826711 45 1 0 -0.259676 10.114540 6.140909 46 1 0 -0.479557 6.497713 3.633356 47 1 0 -2.255043 6.509373 3.635962 48 1 0 -1.366254 7.421435 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441769 3.897765 5.612014 2.845480 0.000000 6 N 5.920266 5.198742 6.221824 3.090986 1.350321 7 N 7.628562 5.352474 5.672029 4.495771 2.192064 8 N 2.556260 5.270061 7.413331 2.768831 4.376020 9 N 9.350310 12.703095 13.162334 9.025006 10.171303 10 C 7.203505 5.864379 6.203881 4.066303 2.082285 11 C 6.599090 4.043509 5.260647 3.805899 1.346386 12 C 4.088024 3.017383 5.830763 2.422730 1.445284 13 C 4.036469 2.887282 4.881852 1.402939 2.499593 14 C 2.847953 3.007958 5.879387 2.439125 3.847640 15 C 3.716400 3.810745 5.599401 2.959284 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262555 17 C 1.715143 6.339957 9.530209 4.984416 5.918963 18 C 2.543650 6.355802 8.782928 4.081286 5.337497 19 C 8.190297 11.585781 12.261002 7.989884 9.170508 20 C 3.983503 7.641128 9.482814 4.759613 6.048883 21 C 4.700519 8.731551 10.839023 6.081971 7.041958 22 C 6.074956 9.958227 11.636898 6.969672 7.953085 23 C 6.765800 10.227048 11.220421 6.775628 8.001832 24 C 6.297190 9.318512 9.916050 5.618717 7.141974 25 C 4.981782 7.998135 8.977037 4.480360 6.117876 26 C 5.265522 2.375785 3.626384 2.357951 3.023892 27 C 6.424481 3.625302 2.348207 2.647751 3.667840 28 C 7.594248 4.079387 1.343648 4.033501 4.688285 29 C 7.840136 3.617692 2.351920 4.946946 5.164070 30 C 6.926090 2.344010 3.609401 4.797782 4.726222 31 C 5.605758 1.355196 4.068102 3.686298 3.693448 32 H 7.985880 6.939524 6.856072 4.792244 3.124366 33 H 6.789761 3.441054 5.053223 4.292443 2.136650 34 H 4.112711 4.783496 5.739077 0.977009 3.225524 35 H 2.843150 2.290316 6.229224 3.356639 4.118173 36 H 2.449579 7.250177 10.609898 6.048348 6.842610 37 H 4.424841 8.740827 11.367633 6.583236 7.290767 38 H 6.772131 10.820242 12.685221 7.990776 8.800911 39 H 7.122530 9.759211 9.755836 5.806793 7.471008 40 H 4.925250 7.378624 7.967718 3.632105 5.621577 41 H 6.562391 4.514240 2.590502 2.247861 3.777797 42 H 8.873689 4.505365 2.595797 5.991065 6.133628 43 H 7.366601 2.555099 4.509434 5.767361 5.456933 44 H 4.157040 2.315203 6.148258 3.360971 2.073204 45 H 3.491421 3.841726 6.773304 2.726985 2.042216 46 H 4.211111 4.652773 5.473999 2.623821 5.181772 47 H 3.465801 4.391633 6.574591 3.942371 5.961595 48 H 4.611160 3.471373 4.882539 3.359590 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434644 6.429267 0.000000 9 N 9.178081 11.261139 7.633483 0.000000 10 C 1.321678 1.358174 5.728688 9.946104 0.000000 11 C 2.204004 1.321411 5.667071 11.340660 2.086282 12 C 2.432035 3.602659 3.376796 10.053733 3.471244 13 C 3.301943 4.417499 2.973569 10.018737 4.295438 14 C 4.608445 5.901380 2.478528 10.053491 5.729353 15 C 5.741660 6.939645 3.172838 10.364796 6.787843 16 C 4.703137 6.428528 1.304543 8.894709 5.976552 17 C 6.014575 8.032199 2.306601 7.760989 7.330964 18 C 5.229322 7.360720 1.378566 6.863256 6.534598 19 C 8.242605 10.384617 6.487647 1.162970 9.095862 20 C 5.618639 7.859325 2.462813 5.393771 6.839191 21 C 6.527124 8.782889 3.732503 4.832395 7.702813 22 C 7.254014 9.505561 4.877743 3.510052 8.320529 23 C 7.185683 9.394211 5.090325 2.592351 8.158648 24 C 6.367248 8.532808 4.251914 3.511815 7.342839 25 C 5.532773 7.727629 2.870870 4.834555 6.643141 26 C 4.040236 4.387078 4.430797 11.355584 4.673333 27 C 4.418618 4.497350 5.187958 11.523988 4.802093 28 C 5.508339 5.082055 6.537527 12.838379 5.656935 29 C 6.200759 5.544858 7.212197 13.928791 6.332941 30 C 5.938009 5.451342 6.692970 13.799929 6.235329 31 C 4.926534 4.892794 5.367634 12.579616 5.455476 32 H 2.100653 2.150704 6.345824 9.643922 1.081798 33 H 3.232811 2.148434 6.164830 12.287095 3.146260 34 H 3.236933 5.018439 1.923267 8.170296 4.374817 35 H 5.085780 6.138603 3.322419 10.949545 6.146258 36 H 6.883003 8.920787 3.350368 7.716596 8.183110 37 H 6.890710 9.102525 4.073081 5.635881 8.091129 38 H 8.082433 10.314777 5.836248 3.491381 9.116763 39 H 6.632095 8.682412 4.891999 3.495051 7.487183 40 H 5.126850 7.214383 2.524149 5.648954 6.214514 41 H 4.205649 4.556722 4.930908 10.716222 4.600335 42 H 7.149791 6.273216 8.285406 14.930585 7.160755 43 H 6.734098 6.123893 7.453804 14.712530 7.004740 44 H 3.259345 3.960026 4.091322 10.986359 4.117526 45 H 2.515484 4.185657 2.765596 9.230709 3.745522 46 H 5.641789 6.968396 2.991347 9.638842 6.671274 47 H 6.638334 7.928664 3.469658 10.542121 7.746927 48 H 6.090858 6.953588 4.180229 11.327960 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798899 2.545023 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969474 2.523073 1.504214 2.481358 17 C 7.211727 4.789072 4.819101 3.915589 4.673555 18 C 6.672458 4.387709 4.272789 3.671321 4.347497 19 C 10.377968 8.975830 8.934456 8.921990 9.263420 20 C 7.387285 5.369416 5.286383 4.934340 5.478749 21 C 8.374896 6.411907 6.531476 6.147081 6.769747 22 C 9.255034 7.492902 7.598800 7.345471 7.885330 23 C 9.259103 7.685871 7.634347 7.544826 7.934189 24 C 8.374580 6.841804 6.603041 6.599904 6.872073 25 C 7.397432 5.642483 5.347172 5.237727 5.561895 26 C 3.316193 2.517892 1.524981 2.537841 2.998737 27 C 3.735551 3.585940 2.534092 3.623079 3.665549 28 C 4.403928 4.727779 3.809470 4.770807 4.657941 29 C 4.715025 5.087900 4.353908 5.125969 5.096590 30 C 4.383794 4.399082 3.851565 4.424418 4.637555 31 C 3.688594 3.113798 2.564737 3.127533 3.617181 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861280 3.589943 4.875654 5.919119 34 H 4.381073 2.658090 1.923804 2.480357 3.077309 35 H 4.916035 2.739052 2.169165 1.093557 2.154789 36 H 8.130264 5.747214 5.878399 4.951789 5.672668 37 H 8.615789 6.563380 6.822479 6.313264 7.047944 38 H 10.091282 8.353782 8.560460 8.276656 8.864349 39 H 8.625357 7.299631 6.944811 7.075908 7.213845 40 H 6.849606 5.155457 4.630764 4.613396 4.789710 41 H 4.018553 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176810 6.060449 43 H 5.032430 5.080069 4.700885 5.099366 5.350144 44 H 2.725448 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177689 2.730015 4.176173 46 H 6.076294 4.224452 2.785717 2.169520 1.092367 47 H 6.848959 4.712429 3.515193 2.172167 1.093082 48 H 5.880665 4.241901 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722938 3.029349 2.503055 3.718134 1.402963 22 C 5.979393 4.406941 3.774600 2.452518 2.424783 23 C 6.327960 5.207476 4.270923 1.429381 2.801423 24 C 5.544713 4.944162 3.764459 2.453140 2.424959 25 C 4.161024 3.763702 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299707 6.767793 27 C 4.873460 7.239191 6.556104 10.533276 7.373753 28 C 6.128308 8.532100 7.909044 11.868538 8.753720 29 C 6.579228 8.992132 8.556429 12.919284 9.552184 30 C 5.874461 8.221719 7.968682 12.739381 9.100331 31 C 4.532894 6.859826 6.616179 11.498361 7.771878 32 H 6.759459 7.926026 7.041821 8.887151 7.135270 33 H 5.733877 7.630308 7.224158 11.294900 8.086358 34 H 2.436317 4.187175 3.172121 7.107402 3.783532 35 H 2.119182 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215448 6.607433 2.940128 37 H 4.829346 2.742437 2.729792 4.583558 2.162950 38 H 6.867241 5.070628 4.648817 2.674286 3.408243 39 H 6.186754 5.883229 4.633996 2.675818 3.408380 40 H 3.782285 4.034056 2.686795 4.593742 2.151946 41 H 4.890204 7.135928 6.276849 9.768497 6.907812 42 H 7.643535 10.058873 9.632880 13.936940 10.622502 43 H 6.519901 8.782625 8.670870 13.633833 9.877283 44 H 3.386227 5.145638 5.014334 9.892375 6.135874 45 H 2.552526 3.923291 3.538368 8.138940 4.486236 46 H 2.767248 4.799248 4.189988 8.574629 5.085815 47 H 2.690991 4.482871 4.394822 9.432149 5.580342 48 H 3.436270 5.707380 5.404079 10.242600 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040301 9.082604 9.038866 7.930652 6.719308 27 C 8.705473 9.614348 9.370980 8.149444 7.063844 28 C 10.088793 10.997931 10.730237 9.486761 8.425420 29 C 10.851026 11.859849 11.718467 10.529481 9.386763 30 C 10.333769 11.442491 11.463917 10.369436 9.137855 31 C 8.979636 10.112100 10.194820 9.152677 7.889548 32 H 7.905814 8.355925 8.091653 7.332388 6.823913 33 H 9.102266 10.066498 10.126396 9.223649 8.166949 34 H 5.112896 6.007121 5.854243 4.737399 3.545479 35 H 6.804309 8.074512 8.404142 7.546730 6.171442 36 H 2.932481 4.252814 5.275412 5.287552 4.290684 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051278 8.676757 7.403515 6.419207 42 H 11.928315 12.926139 12.755880 11.546288 10.425408 43 H 11.064431 12.225361 12.329759 11.281029 10.016769 44 H 7.100255 8.259312 8.573405 7.796346 6.559610 45 H 5.426225 6.528723 6.830079 6.111418 4.920036 46 H 6.442875 7.429720 7.308385 6.150477 4.920327 47 H 6.778477 7.934056 8.088426 7.122535 5.810880 48 H 7.832886 8.935623 8.935811 7.822517 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645143 5.637836 6.466868 7.232471 7.238934 33 H 3.156603 3.668820 4.082588 4.086012 3.621148 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104270 36 H 7.302355 8.315329 9.603056 10.032400 9.217270 37 H 8.342489 9.148859 10.519230 11.167793 10.526110 38 H 10.060727 10.638007 12.023846 12.856395 12.392947 39 H 8.154347 8.188472 9.471585 10.606710 10.588452 40 H 5.900452 6.128585 7.467380 8.477608 8.320628 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739524 3.988561 4.927997 4.985119 4.051191 45 H 3.462574 4.491587 5.717454 6.140465 5.434903 46 H 3.323999 3.654297 4.734717 5.439762 5.222873 47 H 4.008386 4.727611 5.639641 5.960342 5.406269 48 H 2.666759 3.192206 3.928295 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495181 0.000000 33 H 3.120137 4.161998 0.000000 34 H 4.435994 5.005959 4.958718 0.000000 35 H 2.832798 7.123842 4.789521 3.483054 0.000000 36 H 7.857478 8.727979 8.554364 5.229403 5.206396 37 H 9.148631 8.359675 9.279050 5.640865 6.817421 38 H 11.046513 9.108832 10.906930 7.030406 8.943291 39 H 9.448889 7.389514 9.498223 5.025211 8.085036 40 H 7.131744 6.464360 7.579241 2.761422 5.629917 41 H 3.369445 5.293512 4.221838 3.170551 4.522596 42 H 3.390731 8.017097 4.853211 6.933336 6.064456 43 H 2.136241 8.028744 4.130998 6.557885 4.576312 44 H 2.806419 5.154478 2.687444 3.641701 2.564516 45 H 4.106434 4.594263 3.791865 2.555334 3.019859 46 H 4.248282 7.414987 6.252107 2.655729 3.062789 47 H 4.428775 8.594208 6.840468 3.887190 2.514401 48 H 3.065552 7.890630 5.742567 3.750287 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313402 0.000000 38 H 4.713309 2.457659 0.000000 39 H 6.301538 4.959275 4.305051 0.000000 40 H 4.762317 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811213 10.096630 7.340866 5.439254 42 H 11.095208 12.250940 13.928006 11.582108 9.495987 43 H 9.728924 11.173598 13.144611 11.552254 9.241151 44 H 6.036968 7.111149 9.066931 8.311481 6.116851 45 H 4.829006 5.526284 7.347036 6.683729 4.608230 46 H 5.810307 6.879186 8.455282 6.376673 4.040569 47 H 5.373033 6.965487 8.863754 7.540659 5.153447 48 H 6.703477 8.112980 9.925165 8.087686 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473492 5.985218 4.530354 0.000000 45 H 4.567438 7.199674 6.085391 1.772528 0.000000 46 H 3.495123 6.394536 6.057682 4.767562 4.406541 47 H 4.897050 6.874100 5.985669 4.912792 4.822185 48 H 3.556632 5.132391 4.544114 4.416970 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586866970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2970. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1333 709. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000098 -0.000000118 -0.000000129 2 9 0.000000153 0.000000587 0.000000315 3 9 0.000000222 0.000000896 0.000000233 4 8 0.000000024 0.000000151 -0.000000063 5 7 0.000000004 0.000000052 0.000000407 6 7 0.000000197 -0.000000283 0.000000605 7 7 0.000000081 0.000000006 0.000000812 8 7 -0.000000034 -0.000000181 -0.000000269 9 7 -0.000000411 -0.000001288 -0.000000638 10 6 0.000000120 -0.000000060 0.000000574 11 6 0.000000329 0.000000271 0.000000754 12 6 0.000000125 0.000000012 0.000000293 13 6 0.000000120 0.000000300 0.000000151 14 6 0.000000035 0.000000196 -0.000000097 15 6 0.000000009 0.000000443 -0.000000297 16 6 -0.000000019 0.000000044 -0.000000226 17 6 -0.000000168 -0.000000330 -0.000000381 18 6 -0.000000243 -0.000000361 -0.000000155 19 6 -0.000000397 -0.000001126 -0.000000618 20 6 -0.000000229 -0.000000544 -0.000000353 21 6 -0.000000260 -0.000000768 -0.000000419 22 6 -0.000000232 -0.000001020 -0.000000492 23 6 -0.000000338 -0.000000931 -0.000000451 24 6 -0.000000276 -0.000000708 -0.000000471 25 6 -0.000000178 -0.000000566 -0.000000428 26 6 0.000000195 0.000000481 0.000000216 27 6 0.000000220 0.000000562 0.000000107 28 6 0.000000169 0.000000838 0.000000233 29 6 0.000000309 0.000000944 0.000000369 30 6 0.000000299 0.000000864 0.000000343 31 6 0.000000146 0.000000690 0.000000228 32 1 0.000000094 -0.000000289 0.000000707 33 1 0.000000242 0.000000315 0.000000775 34 1 -0.000000032 -0.000000024 -0.000000033 35 1 0.000000069 0.000000350 -0.000000013 36 1 -0.000000144 -0.000000500 -0.000000382 37 1 -0.000000250 -0.000000809 -0.000000364 38 1 -0.000000348 -0.000001149 -0.000000488 39 1 -0.000000267 -0.000000684 -0.000000525 40 1 -0.000000175 -0.000000335 -0.000000440 41 1 0.000000116 0.000000470 0.000000100 42 1 0.000000329 0.000001128 0.000000429 43 1 0.000000305 0.000000978 0.000000460 44 1 0.000000127 0.000000159 0.000000391 45 1 0.000000018 -0.000000061 0.000000325 46 1 -0.000000001 0.000000356 -0.000000383 47 1 -0.000000021 0.000000424 -0.000000449 48 1 0.000000065 0.000000616 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000034 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= 2.14D-11 DEPred=-9.03D-12 R=-2.37D+00 Trust test=-2.37D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.04465090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368375D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 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-0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.021612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977245 6.694370 2 9 0 -2.005372 10.811609 2.790468 3 9 0 2.380431 9.362866 -0.051219 4 8 0 1.084754 8.431525 4.468647 5 7 0 1.112910 11.206998 5.095352 6 7 0 2.111538 10.935092 5.962632 7 7 0 2.702784 12.624638 4.577913 8 7 0 -0.487057 7.380676 6.491407 9 7 0 3.763373 4.203128 11.978400 10 6 0 3.037986 11.809902 5.611586 11 6 0 1.483548 12.211765 4.279371 12 6 0 -0.111173 10.438708 5.109427 13 6 0 -0.054418 9.196618 4.176825 14 6 0 -1.350909 8.340587 4.375885 15 6 0 -1.363110 7.114366 3.453559 16 6 0 -1.472200 7.893352 5.806944 17 6 0 -2.182727 7.278561 8.051755 18 6 0 -0.862548 7.032623 7.771372 19 6 0 2.980397 4.686042 11.266892 20 6 0 0.125102 6.437944 8.682746 21 6 0 -0.109188 6.369118 10.064295 22 6 0 0.820809 5.793652 10.914438 23 6 0 2.016784 5.278597 10.393131 24 6 0 2.266419 5.349688 9.015737 25 6 0 1.326842 5.924529 8.174058 26 6 0 0.065212 9.648515 2.725258 27 6 0 1.182089 9.293445 1.967007 28 6 0 1.293245 9.720938 0.652487 29 6 0 0.324972 10.502242 0.040652 30 6 0 -0.793882 10.863900 0.784493 31 6 0 -0.902676 10.436145 2.097905 32 1 0 3.987982 11.865129 6.126118 33 1 0 0.841858 12.607244 3.504404 34 1 0 0.914043 7.995898 5.326338 35 1 0 -2.211645 8.972415 4.139677 36 1 0 -2.732902 7.070626 8.958189 37 1 0 -1.018910 6.784558 10.485368 38 1 0 0.632225 5.747681 11.981607 39 1 0 3.191812 4.952200 8.612752 40 1 0 1.515708 5.973324 7.107559 41 1 0 1.958475 8.684675 2.413069 42 1 0 0.446207 10.817717 -0.989485 43 1 0 -1.583704 11.472976 0.358737 44 1 0 -0.939513 11.090519 4.826724 45 1 0 -0.259663 10.114527 6.140915 46 1 0 -0.479553 6.497709 3.633353 47 1 0 -2.255038 6.509368 3.635956 48 1 0 -1.366249 7.421432 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246170 4.793262 0.000000 5 N 5.441771 3.897756 5.612007 2.845488 0.000000 6 N 5.920284 5.198733 6.221785 3.090976 1.350321 7 N 7.628563 5.352454 5.672031 4.495794 2.192064 8 N 2.556261 5.270060 7.413334 2.768832 4.376026 9 N 9.350309 12.703092 13.162338 9.025006 10.171308 10 C 7.203519 5.864363 6.203848 4.066308 2.082285 11 C 6.599083 4.043492 5.260668 3.805927 1.346386 12 C 4.088022 3.017386 5.830763 2.422731 1.445284 13 C 4.036469 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007959 5.879388 2.439124 3.847641 15 C 3.716402 3.810748 5.599403 2.959281 5.057251 16 C 1.738193 4.230795 7.163819 2.935759 4.262558 17 C 1.715142 6.339954 9.530211 4.984418 5.918966 18 C 2.543650 6.355800 8.782931 4.081287 5.337502 19 C 8.190296 11.585777 12.261007 7.989884 9.170512 20 C 3.983503 7.641126 9.482817 4.759614 6.048887 21 C 4.700519 8.731540 10.839019 6.081965 7.041946 22 C 6.074956 9.958217 11.636895 6.969668 7.953075 23 C 6.765799 10.227045 11.220425 6.775629 8.001836 24 C 6.297189 9.318516 9.916061 5.618726 7.141994 25 C 4.981781 7.998140 8.977048 4.480370 6.117898 26 C 5.265522 2.375786 3.626384 2.357951 3.023886 27 C 6.424482 3.625302 2.348207 2.647751 3.667835 28 C 7.594249 4.079387 1.343649 4.033500 4.688277 29 C 7.840136 3.617692 2.351920 4.946945 5.164060 30 C 6.926089 2.344009 3.609401 4.797782 4.726212 31 C 5.605757 1.355196 4.068102 3.686298 3.693439 32 H 7.985900 6.939507 6.856022 4.792243 3.124365 33 H 6.789743 3.441035 5.053281 4.292481 2.136650 34 H 4.112714 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290317 6.229223 3.356639 4.118172 36 H 2.449580 7.250175 10.609900 6.048350 6.842613 37 H 4.424841 8.740809 11.367623 6.583224 7.290741 38 H 6.772131 10.820227 12.685215 7.990768 8.800892 39 H 7.122529 9.759221 9.755854 5.806807 7.471040 40 H 4.925248 7.378637 7.967737 3.632125 5.621616 41 H 6.562393 4.514240 2.590502 2.247860 3.777795 42 H 8.873689 4.505365 2.595797 5.991065 6.133618 43 H 7.366600 2.555098 4.509434 5.767361 5.456922 44 H 4.157026 2.315207 6.148263 3.360971 2.073202 45 H 3.491426 3.841733 6.773301 2.726983 2.042217 46 H 4.211113 4.652775 5.474002 2.623817 5.181774 47 H 3.465803 4.391635 6.574594 3.942369 5.961597 48 H 4.611162 3.471376 4.882541 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434656 6.429283 0.000000 9 N 9.178092 11.261167 7.633483 0.000000 10 C 1.321678 1.358174 5.728704 9.946131 0.000000 11 C 2.204004 1.321411 5.667081 11.340676 2.086281 12 C 2.432036 3.602658 3.376791 10.053724 3.471245 13 C 3.301933 4.417505 2.973569 10.018734 4.295434 14 C 4.608444 5.901384 2.478528 10.053491 5.729354 15 C 5.741653 6.939651 3.172839 10.364798 6.787841 16 C 4.703148 6.428536 1.304543 8.894709 5.976563 17 C 6.014596 8.032206 2.306601 7.760988 7.330983 18 C 5.229340 7.360734 1.378566 6.863255 6.534618 19 C 8.242616 10.384644 6.487646 1.162970 9.095889 20 C 5.618655 7.859343 2.462813 5.393770 6.839214 21 C 6.527127 8.782887 3.732501 4.832395 7.702821 22 C 7.254018 9.505564 4.877742 3.510052 8.320539 23 C 7.185697 9.394236 5.090325 2.592351 8.158674 24 C 6.367274 8.532853 4.251915 3.511815 7.342882 25 C 5.532802 7.727674 2.870873 4.834555 6.643184 26 C 4.040214 4.387075 4.430798 11.355583 4.673315 27 C 4.418586 4.497354 5.187960 11.523990 4.802069 28 C 5.508304 5.082051 6.537529 12.838382 5.656903 29 C 6.200728 5.544843 7.212198 13.928792 6.332908 30 C 5.937985 5.451322 6.692971 13.799928 6.235300 31 C 4.926515 4.892778 5.367634 12.579614 5.455454 32 H 2.100652 2.150704 6.345844 9.643958 1.081798 33 H 3.232811 2.148434 6.164837 12.287108 3.146260 34 H 3.236932 5.018462 1.923270 8.170295 4.374828 35 H 5.085782 6.138599 3.322419 10.949544 6.146257 36 H 6.883027 8.920793 3.350368 7.716594 8.183131 37 H 6.890703 9.102504 4.073076 5.635881 8.091121 38 H 8.082429 10.314768 5.836245 3.491381 9.116763 39 H 6.632128 8.682475 4.892001 3.495050 7.487238 40 H 5.126891 7.214446 2.524153 5.648954 6.214572 41 H 4.205616 4.556737 4.930911 10.716225 4.600315 42 H 7.149758 6.273199 8.285407 14.930586 7.160718 43 H 6.734076 6.123867 7.453804 14.712528 7.004710 44 H 3.259349 3.960019 4.091310 10.986344 4.117526 45 H 2.515493 4.185657 2.765591 9.230693 3.745528 46 H 5.641779 6.968409 2.991348 9.638845 6.671273 47 H 6.638332 7.928670 3.469659 10.542124 7.746927 48 H 6.090845 6.953591 4.180229 11.327962 6.995634 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386291 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969472 2.523073 1.504214 2.481359 17 C 7.211723 4.789066 4.819100 3.915589 4.673557 18 C 6.672462 4.387702 4.272788 3.671321 4.347499 19 C 10.377983 8.975821 8.934453 8.921989 9.263422 20 C 7.387293 5.369408 5.286382 4.934339 5.478751 21 C 8.374884 6.411886 6.531467 6.147078 6.769752 22 C 9.255027 7.492883 7.598791 7.345469 7.885334 23 C 9.259116 7.685862 7.634345 7.544825 7.934191 24 C 8.374613 6.841807 6.603046 6.599906 6.872073 25 C 7.397465 5.642488 5.347179 5.237729 5.561894 26 C 3.316202 2.517892 1.524981 2.537842 2.998739 27 C 3.735572 3.585939 2.534092 3.623081 3.665551 28 C 4.403944 4.727779 3.809470 4.770808 4.657944 29 C 4.715029 5.087901 4.353908 5.125970 5.096593 30 C 4.383788 4.399084 3.851565 4.424419 4.637558 31 C 3.688588 3.113800 2.564738 3.127534 3.617183 32 H 3.130946 4.457736 5.221273 6.632456 7.638489 33 H 1.081084 2.861278 3.589962 4.875660 5.919136 34 H 4.381096 2.658089 1.923804 2.480358 3.077308 35 H 4.916030 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878398 4.951789 5.672671 37 H 8.615758 6.563349 6.822463 6.313259 7.047949 38 H 10.091262 8.353755 8.560448 8.276653 8.864355 39 H 8.625407 7.299642 6.944821 7.075911 7.213844 40 H 6.849659 5.155475 4.630779 4.613401 4.789706 41 H 4.018582 3.824974 2.724823 3.863039 3.818563 42 H 5.547998 6.136045 5.437770 6.176811 6.060452 43 H 5.032416 5.080070 4.700885 5.099366 5.350147 44 H 2.725438 1.091295 2.189206 2.816847 4.227861 45 H 3.301899 1.091380 2.177689 2.730020 4.176175 46 H 6.076310 4.224450 2.785716 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453139 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759071 10.299707 6.767792 27 C 4.873462 7.239192 6.556105 10.533278 7.373755 28 C 6.128310 8.532101 7.909045 11.868540 8.753722 29 C 6.579229 8.992132 8.556430 12.919285 9.552185 30 C 5.874461 8.221718 7.968681 12.739380 9.100330 31 C 4.532894 6.859825 6.616177 11.498360 7.771877 32 H 6.759473 7.926054 7.041848 8.887187 7.135302 33 H 5.733876 7.630293 7.224155 11.294911 8.086360 34 H 2.436319 4.187178 3.172124 7.107402 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742441 2.729791 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768500 6.907815 42 H 7.643536 10.058873 9.632881 13.936942 10.622503 43 H 6.519901 8.782623 8.670869 13.633831 9.877281 44 H 3.386217 5.145622 5.014319 9.892360 6.135858 45 H 2.552528 3.923288 3.538360 8.138924 4.486224 46 H 2.767249 4.799251 4.189991 8.574632 5.085818 47 H 2.690992 4.482875 4.394825 9.432152 5.580345 48 H 3.436270 5.707382 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082597 9.038866 7.930658 6.719316 27 C 8.705467 9.614344 9.370982 8.149453 7.063855 28 C 10.088787 10.997927 10.730240 9.486771 8.425430 29 C 10.851019 11.859843 11.718469 10.529490 9.386772 30 C 10.333760 11.442484 11.463916 10.369443 9.137863 31 C 8.979627 10.112092 10.194819 9.152683 7.889555 32 H 7.905832 8.355946 8.091689 7.332438 6.823962 33 H 9.102245 10.066483 10.126405 9.223680 8.166980 34 H 5.112891 6.007116 5.854243 4.737406 3.545488 35 H 6.804305 8.074509 8.404141 7.546732 6.171444 36 H 2.932484 4.252815 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676760 7.403526 6.419219 42 H 11.928308 12.926134 12.755881 11.546297 10.425418 43 H 11.064421 12.225352 12.329757 11.281035 10.016776 44 H 7.100226 8.259285 8.573390 7.796343 6.559609 45 H 5.426200 6.528699 6.830064 6.111414 4.920036 46 H 6.442881 7.429727 7.308388 6.150477 4.920326 47 H 6.778486 7.934065 8.088429 7.122533 5.810876 48 H 7.832889 8.935626 8.935814 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645118 5.637801 6.466823 7.232427 7.238898 33 H 3.156632 3.668870 4.082639 4.086047 3.621161 34 H 3.196446 3.611174 4.996442 5.879390 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302354 8.315330 9.603057 10.032400 9.217269 37 H 8.342475 9.148847 10.519217 11.167779 10.526094 38 H 10.060716 10.637998 12.023837 12.856385 12.392935 39 H 8.154360 8.188487 9.471601 10.606725 10.588465 40 H 5.900468 6.128604 7.467399 8.477624 8.320643 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988565 4.928003 4.985125 4.051197 45 H 3.462574 4.491585 5.717453 6.140466 5.434906 46 H 3.324001 3.654300 4.734720 5.439765 5.222876 47 H 4.008388 4.727613 5.639644 5.960345 5.406271 48 H 2.666761 3.192208 3.928298 4.235706 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495155 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435995 5.005966 4.958746 0.000000 35 H 2.832797 7.123842 4.789513 3.483055 0.000000 36 H 7.857477 8.728011 8.554345 5.229406 5.206397 37 H 9.148614 8.359680 9.279008 5.640856 6.817414 38 H 11.046501 9.108843 10.906902 7.030399 8.943286 39 H 9.448900 7.389575 9.498273 5.025221 8.085040 40 H 7.131759 6.464421 7.579293 2.761441 5.629922 41 H 3.369445 5.293479 4.221894 3.170550 4.522596 42 H 3.390731 8.017048 4.853244 6.933336 6.064455 43 H 2.136240 8.028709 4.130997 6.557886 4.576312 44 H 2.806424 5.154480 2.687428 3.641697 2.564511 45 H 4.106438 4.594271 3.791856 2.555329 3.019868 46 H 4.248284 7.414982 6.252134 2.655726 3.062789 47 H 4.428777 8.594207 6.840479 3.887189 2.514402 48 H 3.065555 7.890616 5.742588 3.750285 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301532 4.959275 4.305050 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811203 10.096623 7.340883 5.439274 42 H 11.095208 12.250926 13.927996 11.582124 9.496004 43 H 9.728922 11.173582 13.144598 11.552265 9.241165 44 H 6.036952 7.111108 9.066897 8.311487 6.116862 45 H 4.829004 5.526249 7.347006 6.683733 4.608243 46 H 5.810310 6.879194 8.455290 6.376671 4.040563 47 H 5.373037 6.965500 8.863766 7.540653 5.153435 48 H 6.703479 8.112983 9.925169 8.087686 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473494 5.985226 4.530361 0.000000 45 H 4.567434 7.199675 6.085396 1.772527 0.000000 46 H 3.495125 6.394539 6.057685 4.767558 4.406540 47 H 4.897052 6.874104 5.985671 4.912787 4.822189 48 H 3.556633 5.132395 4.544118 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584601571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000021 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3416 3303. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 0.000000001 -0.000000059 -0.000000272 2 9 0.000000218 0.000000548 0.000000346 3 9 0.000000236 0.000000884 0.000000221 4 8 0.000000078 0.000000128 0.000000066 5 7 0.000000116 -0.000000060 0.000000588 6 7 0.000000030 -0.000000058 0.000000444 7 7 0.000000348 -0.000000004 0.000000957 8 7 -0.000000061 -0.000000123 -0.000000217 9 7 -0.000000427 -0.000001293 -0.000000647 10 6 0.000000184 -0.000000065 0.000000627 11 6 0.000000178 0.000000150 0.000000609 12 6 0.000000014 0.000000117 0.000000326 13 6 0.000000027 0.000000174 0.000000064 14 6 0.000000044 0.000000322 -0.000000104 15 6 0.000000023 0.000000406 -0.000000319 16 6 -0.000000119 0.000000005 -0.000000153 17 6 -0.000000154 -0.000000367 -0.000000247 18 6 -0.000000130 -0.000000353 -0.000000411 19 6 -0.000000325 -0.000001152 -0.000000532 20 6 -0.000000170 -0.000000581 -0.000000388 21 6 -0.000000266 -0.000000816 -0.000000341 22 6 -0.000000392 -0.000000941 -0.000000446 23 6 -0.000000279 -0.000000958 -0.000000557 24 6 -0.000000238 -0.000000714 -0.000000504 25 6 -0.000000215 -0.000000482 -0.000000439 26 6 0.000000074 0.000000516 0.000000177 27 6 0.000000131 0.000000598 0.000000190 28 6 0.000000259 0.000000799 0.000000244 29 6 0.000000251 0.000000960 0.000000351 30 6 0.000000267 0.000000872 0.000000375 31 6 0.000000239 0.000000619 0.000000340 32 1 0.000000086 -0.000000269 0.000000723 33 1 0.000000201 0.000000338 0.000000687 34 1 -0.000000015 0.000000016 -0.000000084 35 1 0.000000051 0.000000339 -0.000000018 36 1 -0.000000208 -0.000000478 -0.000000379 37 1 -0.000000249 -0.000000848 -0.000000354 38 1 -0.000000352 -0.000001170 -0.000000469 39 1 -0.000000256 -0.000000676 -0.000000538 40 1 -0.000000161 -0.000000350 -0.000000392 41 1 0.000000123 0.000000467 0.000000080 42 1 0.000000325 0.000001138 0.000000400 43 1 0.000000308 0.000000981 0.000000448 44 1 0.000000122 0.000000182 0.000000412 45 1 0.000000062 -0.000000148 0.000000224 46 1 -0.000000029 0.000000354 -0.000000390 47 1 -0.000000015 0.000000438 -0.000000446 48 1 0.000000066 0.000000612 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000030 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= -7.55D-11 DEPred=-1.02D-11 R= 7.39D+00 Trust test= 7.39D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.25068171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 -0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 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0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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=-5.845465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977251 6.694373 2 9 0 -2.005376 10.811608 2.790464 3 9 0 2.380426 9.362861 -0.051222 4 8 0 1.084752 8.431533 4.468649 5 7 0 1.112909 11.206998 5.095355 6 7 0 2.111519 10.935103 5.962660 7 7 0 2.702803 12.624617 4.577920 8 7 0 -0.487056 7.380681 6.491407 9 7 0 3.763377 4.203125 11.978393 10 6 0 3.037980 11.809899 5.611615 11 6 0 1.483571 12.211747 4.279361 12 6 0 -0.111178 10.438716 5.109422 13 6 0 -0.054420 9.196623 4.176824 14 6 0 -1.350910 8.340591 4.375886 15 6 0 -1.363111 7.114368 3.453562 16 6 0 -1.472200 7.893357 5.806945 17 6 0 -2.182725 7.278566 8.051757 18 6 0 -0.862546 7.032627 7.771372 19 6 0 2.980401 4.686040 11.266887 20 6 0 0.125104 6.437947 8.682745 21 6 0 -0.109189 6.369108 10.064292 22 6 0 0.820808 5.793641 10.914434 23 6 0 2.016788 5.278597 10.393127 24 6 0 2.266427 5.349700 9.015734 25 6 0 1.326849 5.924542 8.174057 26 6 0 0.065208 9.648515 2.725256 27 6 0 1.182085 9.293444 1.967005 28 6 0 1.293240 9.720934 0.652484 29 6 0 0.324967 10.502236 0.040648 30 6 0 -0.793887 10.863895 0.784488 31 6 0 -0.902680 10.436143 2.097901 32 1 0 3.987966 11.865130 6.126165 33 1 0 0.841899 12.607214 3.504373 34 1 0 0.914041 7.995907 5.326340 35 1 0 -2.211647 8.972417 4.139678 36 1 0 -2.732900 7.070633 8.958191 37 1 0 -1.018916 6.784538 10.485367 38 1 0 0.632221 5.747660 11.981602 39 1 0 3.191823 4.952220 8.612749 40 1 0 1.515718 5.973346 7.107559 41 1 0 1.958472 8.684676 2.413068 42 1 0 0.446200 10.817709 -0.989490 43 1 0 -1.583710 11.472970 0.358731 44 1 0 -0.939514 11.090529 4.826712 45 1 0 -0.259676 10.114537 6.140909 46 1 0 -0.479554 6.497711 3.633356 47 1 0 -2.255039 6.509370 3.635960 48 1 0 -1.366250 7.421433 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246169 4.793263 0.000000 5 N 5.441766 3.897763 5.612013 2.845481 0.000000 6 N 5.920265 5.198740 6.221819 3.090984 1.350321 7 N 7.628559 5.352472 5.672031 4.495774 2.192064 8 N 2.556261 5.270060 7.413332 2.768831 4.376021 9 N 9.350309 12.703094 13.162335 9.025006 10.171305 10 C 7.203504 5.864377 6.203877 4.066304 2.082285 11 C 6.599086 4.043507 5.260651 3.805904 1.346386 12 C 4.088022 3.017383 5.830763 2.422731 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439125 3.847640 15 C 3.716402 3.810746 5.599401 2.959284 5.057251 16 C 1.738193 4.230794 7.163818 2.935758 4.262554 17 C 1.715143 6.339955 9.530209 4.984416 5.918961 18 C 2.543650 6.355800 8.782929 4.081286 5.337497 19 C 8.190297 11.585780 12.261004 7.989884 9.170509 20 C 3.983503 7.641127 9.482814 4.759613 6.048882 21 C 4.700519 8.731546 10.839021 6.081967 7.041949 22 C 6.074956 9.958222 11.636896 6.969669 7.953078 23 C 6.765800 10.227047 11.220422 6.775628 8.001833 24 C 6.297189 9.318515 9.916055 5.618721 7.141983 25 C 4.981782 7.998138 8.977041 4.480364 6.117885 26 C 5.265522 2.375785 3.626384 2.357952 3.023891 27 C 6.424481 3.625302 2.348207 2.647752 3.667840 28 C 7.594248 4.079387 1.343648 4.033501 4.688284 29 C 7.840136 3.617692 2.351920 4.946946 5.164069 30 C 6.926089 2.344010 3.609401 4.797782 4.726221 31 C 5.605757 1.355196 4.068102 3.686298 3.693446 32 H 7.985880 6.939522 6.856066 4.792244 3.124366 33 H 6.789757 3.441053 5.053232 4.292449 2.136650 34 H 4.112711 4.783496 5.739078 0.977009 3.225525 35 H 2.843150 2.290316 6.229223 3.356639 4.118173 36 H 2.449579 7.250175 10.609898 6.048348 6.842608 37 H 4.424842 8.740819 11.367628 6.583229 7.290752 38 H 6.772131 10.820235 12.685217 7.990771 8.800900 39 H 7.122529 9.759216 9.755844 5.806800 7.471023 40 H 4.925249 7.378630 7.967726 3.632115 5.621595 41 H 6.562392 4.514240 2.590502 2.247862 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133627 43 H 7.366600 2.555099 4.509434 5.767361 5.456931 44 H 4.157036 2.315203 6.148258 3.360971 2.073204 45 H 3.491419 3.841726 6.773304 2.726985 2.042216 46 H 4.211112 4.652774 5.474001 2.623821 5.181773 47 H 3.465804 4.391633 6.574592 3.942371 5.961595 48 H 4.611162 3.471374 4.882539 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434646 6.429270 0.000000 9 N 9.178083 11.261144 7.633483 0.000000 10 C 1.321678 1.358174 5.728690 9.946109 0.000000 11 C 2.204004 1.321411 5.667073 11.340663 2.086282 12 C 2.432036 3.602659 3.376795 10.053733 3.471245 13 C 3.301941 4.417500 2.973569 10.018737 4.295437 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741658 6.939646 3.172838 10.364795 6.787843 16 C 4.703138 6.428529 1.304543 8.894709 5.976552 17 C 6.014575 8.032197 2.306601 7.760989 7.330963 18 C 5.229323 7.360721 1.378566 6.863256 6.534599 19 C 8.242607 10.384621 6.487647 1.162970 9.095866 20 C 5.618640 7.859327 2.462813 5.393771 6.839193 21 C 6.527116 8.782880 3.732502 4.832395 7.702806 22 C 7.254008 9.505554 4.877743 3.510052 8.320523 23 C 7.185685 9.394215 5.090325 2.592351 8.158652 24 C 6.367258 8.532821 4.251914 3.511815 7.342853 25 C 5.532785 7.727643 2.870871 4.834555 6.643155 26 C 4.040233 4.387078 4.430797 11.355584 4.673331 27 C 4.418614 4.497352 5.187959 11.523989 4.802091 28 C 5.508335 5.082056 6.537527 12.838380 5.656931 29 C 6.200755 5.544857 7.212197 13.928791 6.332938 30 C 5.938006 5.451340 6.692970 13.799929 6.235326 31 C 4.926532 4.892793 5.367633 12.579616 5.455474 32 H 2.100652 2.150704 6.345827 9.643928 1.081798 33 H 3.232811 2.148434 6.164831 12.287098 3.146260 34 H 3.236932 5.018442 1.923268 8.170296 4.374819 35 H 5.085781 6.138603 3.322419 10.949545 6.146258 36 H 6.883003 8.920785 3.350368 7.716595 8.183109 37 H 6.890695 9.102508 4.073079 5.635881 8.091113 38 H 8.082422 10.314764 5.836247 3.491381 9.116751 39 H 6.632112 8.682434 4.892000 3.495051 7.487204 40 H 5.126871 7.214406 2.524151 5.648955 6.214538 41 H 4.205645 4.556726 4.930909 10.716223 4.600333 42 H 7.149787 6.273215 8.285406 14.930586 7.160751 43 H 6.734095 6.123891 7.453804 14.712530 7.004736 44 H 3.259346 3.960025 4.091321 10.986359 4.117526 45 H 2.515485 4.185657 2.765596 9.230709 3.745523 46 H 5.641787 6.968399 2.991346 9.638840 6.671274 47 H 6.638334 7.928666 3.469658 10.542121 7.746927 48 H 6.090855 6.953589 4.180228 11.327959 6.995641 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386282 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969473 2.523073 1.504214 2.481358 17 C 7.211724 4.789069 4.819100 3.915589 4.673556 18 C 6.672457 4.387707 4.272789 3.671321 4.347498 19 C 10.377971 8.975830 8.934455 8.921990 9.263419 20 C 7.387285 5.369415 5.286383 4.934339 5.478748 21 C 8.374888 6.411899 6.531472 6.147079 6.769748 22 C 9.255027 7.492896 7.598796 7.345470 7.885331 23 C 9.259105 7.685871 7.634347 7.544825 7.934188 24 C 8.374591 6.841810 6.603044 6.599905 6.872071 25 C 7.397443 5.642488 5.347176 5.237728 5.561892 26 C 3.316195 2.517892 1.524981 2.537841 2.998738 27 C 3.735555 3.585940 2.534092 3.623080 3.665549 28 C 4.403931 4.727779 3.809470 4.770807 4.657942 29 C 4.715027 5.087900 4.353908 5.125969 5.096591 30 C 4.383794 4.399082 3.851565 4.424418 4.637556 31 C 3.688594 3.113798 2.564737 3.127533 3.617182 32 H 3.130947 4.457736 5.221279 6.632455 7.638493 33 H 1.081084 2.861280 3.589946 4.875656 5.919123 34 H 4.381077 2.658090 1.923804 2.480358 3.077309 35 H 4.916035 2.739052 2.169165 1.093557 2.154789 36 H 8.130260 5.747211 5.878398 4.951789 5.672670 37 H 8.615773 6.563367 6.822471 6.313262 7.047946 38 H 10.091270 8.353772 8.560454 8.276655 8.864351 39 H 8.625375 7.299640 6.944817 7.075909 7.213842 40 H 6.849626 5.155470 4.630772 4.613398 4.789706 41 H 4.018558 3.824975 2.724823 3.863038 3.818561 42 H 5.547997 6.136044 5.437770 6.176810 6.060450 43 H 5.032429 5.080068 4.700884 5.099365 5.350145 44 H 2.725446 1.091295 2.189207 2.816852 4.227864 45 H 3.301902 1.091380 2.177689 2.730015 4.176173 46 H 6.076297 4.224451 2.785717 2.169520 1.092367 47 H 6.848961 4.712429 3.515193 2.172167 1.093082 48 H 5.880667 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979393 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944161 3.764459 2.453140 2.424959 25 C 4.161024 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759070 10.299708 6.767792 27 C 4.873461 7.239191 6.556104 10.533277 7.373754 28 C 6.128309 8.532100 7.909044 11.868539 8.753721 29 C 6.579228 8.992131 8.556429 12.919284 9.552184 30 C 5.874460 8.221718 7.968681 12.739381 9.100331 31 C 4.532893 6.859825 6.616178 11.498361 7.771877 32 H 6.759460 7.926027 7.041822 8.887156 7.135273 33 H 5.733877 7.630304 7.224156 11.294902 8.086358 34 H 2.436318 4.187175 3.172121 7.107402 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829345 2.742439 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186754 5.883227 4.633996 2.675818 3.408380 40 H 3.782286 4.034054 2.686794 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768498 6.907813 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519900 8.782624 8.670869 13.633833 9.877282 44 H 3.386226 5.145634 5.014332 9.892375 6.135872 45 H 2.552526 3.923287 3.538366 8.138939 4.486235 46 H 2.767248 4.799249 4.189988 8.574627 5.085814 47 H 2.690991 4.482874 4.394823 9.432148 5.580342 48 H 3.436270 5.707381 5.404079 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040298 9.082600 9.038866 7.930655 6.719312 27 C 8.705470 9.614346 9.370980 8.149448 7.063849 28 C 10.088790 10.997929 10.730238 9.486766 8.425425 29 C 10.851022 11.859846 11.718468 10.529485 9.386767 30 C 10.333765 11.442488 11.463917 10.369439 9.137859 31 C 8.979632 10.112096 10.194820 9.152680 7.889551 32 H 7.905808 8.355920 8.091658 7.332403 6.823928 33 H 9.102257 10.066490 10.126397 9.223659 8.166960 34 H 5.112893 6.007118 5.854243 4.737403 3.545484 35 H 6.804308 8.074511 8.404142 7.546731 6.171443 36 H 2.932482 4.252815 5.275412 5.287550 4.290682 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051276 8.676758 7.403520 6.419212 42 H 11.928311 12.926136 12.755880 11.546292 10.425412 43 H 11.064427 12.225357 12.329758 11.281032 10.016772 44 H 7.100247 8.259305 8.573404 7.796350 6.559615 45 H 5.426216 6.528716 6.830078 6.111422 4.920042 46 H 6.442876 7.429721 7.308383 6.150474 4.920323 47 H 6.778481 7.934059 8.088425 7.122532 5.810876 48 H 7.832887 8.935623 8.935810 7.822515 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645139 5.637832 6.466862 7.232466 7.238930 33 H 3.156608 3.668828 4.082597 4.086018 3.621151 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603055 10.032399 9.217269 37 H 8.342482 9.148853 10.519223 11.167786 10.526103 38 H 10.060722 10.638002 12.023841 12.856390 12.392942 39 H 8.154353 8.188479 9.471592 10.606717 10.588458 40 H 5.900460 6.128593 7.467389 8.477615 8.320635 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739523 3.988561 4.927997 4.985118 4.051190 45 H 3.462574 4.491587 5.717454 6.140465 5.434903 46 H 3.324000 3.654299 4.734719 5.439763 5.222874 47 H 4.008386 4.727611 5.639641 5.960342 5.406269 48 H 2.666759 3.192206 3.928295 4.235703 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495178 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005959 4.958722 0.000000 35 H 2.832797 7.123842 4.789521 3.483054 0.000000 36 H 7.857477 8.727979 8.554359 5.229403 5.206396 37 H 9.148623 8.359660 9.279033 5.640859 6.817418 38 H 11.046508 9.108820 10.906918 7.030402 8.943289 39 H 9.448894 7.389537 9.498241 5.025217 8.085038 40 H 7.131751 6.464384 7.579260 2.761432 5.629919 41 H 3.369445 5.293508 4.221847 3.170551 4.522596 42 H 3.390731 8.017091 4.853217 6.933336 6.064455 43 H 2.136241 8.028740 4.130999 6.557885 4.576311 44 H 2.806418 5.154478 2.687442 3.641701 2.564516 45 H 4.106434 4.594264 3.791864 2.555334 3.019860 46 H 4.248283 7.414986 6.252112 2.655728 3.062789 47 H 4.428775 8.594208 6.840471 3.887190 2.514401 48 H 3.065553 7.890628 5.742571 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313408 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301535 4.959275 4.305051 0.000000 40 H 4.762314 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811207 10.096626 7.340874 5.439263 42 H 11.095207 12.250933 13.928001 11.582115 9.495995 43 H 9.728922 11.173591 13.144605 11.552259 9.241157 44 H 6.036964 7.111135 9.066921 8.311490 6.116861 45 H 4.829003 5.526269 7.347026 6.683738 4.608242 46 H 5.810308 6.879188 8.455284 6.376668 4.040563 47 H 5.373036 6.965493 8.863759 7.540653 5.153439 48 H 6.703478 8.112981 9.925165 8.087683 5.702441 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473492 5.985218 4.530353 0.000000 45 H 4.567438 7.199674 6.085391 1.772528 0.000000 46 H 3.495124 6.394537 6.057683 4.767561 4.406541 47 H 4.897050 6.874101 5.985669 4.912791 4.822185 48 H 3.556632 5.132392 4.544115 4.416969 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586607483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000014 0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2605 2532. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 3328 1965. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000091 -0.000000118 -0.000000140 2 9 0.000000152 0.000000596 0.000000294 3 9 0.000000217 0.000000896 0.000000241 4 8 -0.000000001 0.000000167 -0.000000052 5 7 0.000000062 0.000000101 0.000000449 6 7 0.000000152 -0.000000346 0.000000581 7 7 0.000000069 0.000000009 0.000000802 8 7 -0.000000006 -0.000000222 -0.000000198 9 7 -0.000000417 -0.000001287 -0.000000642 10 6 0.000000107 -0.000000041 0.000000574 11 6 0.000000272 0.000000252 0.000000701 12 6 0.000000141 0.000000074 0.000000304 13 6 0.000000126 0.000000266 0.000000164 14 6 0.000000042 0.000000188 -0.000000099 15 6 -0.000000011 0.000000446 -0.000000304 16 6 -0.000000100 0.000000074 -0.000000223 17 6 -0.000000105 -0.000000339 -0.000000401 18 6 -0.000000202 -0.000000372 -0.000000145 19 6 -0.000000220 -0.000001231 -0.000000459 20 6 -0.000000227 -0.000000536 -0.000000385 21 6 -0.000000263 -0.000000763 -0.000000505 22 6 -0.000000408 -0.000000939 -0.000000428 23 6 -0.000000382 -0.000000903 -0.000000523 24 6 -0.000000255 -0.000000696 -0.000000638 25 6 -0.000000270 -0.000000511 -0.000000417 26 6 0.000000215 0.000000473 0.000000200 27 6 0.000000206 0.000000557 0.000000128 28 6 0.000000183 0.000000841 0.000000204 29 6 0.000000302 0.000000939 0.000000382 30 6 0.000000286 0.000000865 0.000000365 31 6 0.000000152 0.000000690 0.000000207 32 1 0.000000116 -0.000000298 0.000000725 33 1 0.000000256 0.000000314 0.000000803 34 1 -0.000000033 -0.000000011 -0.000000066 35 1 0.000000084 0.000000347 -0.000000004 36 1 -0.000000167 -0.000000492 -0.000000383 37 1 -0.000000235 -0.000000827 -0.000000353 38 1 -0.000000334 -0.000001163 -0.000000453 39 1 -0.000000235 -0.000000698 -0.000000516 40 1 -0.000000158 -0.000000348 -0.000000408 41 1 0.000000111 0.000000468 0.000000108 42 1 0.000000329 0.000001133 0.000000424 43 1 0.000000307 0.000000981 0.000000456 44 1 0.000000150 0.000000140 0.000000422 45 1 0.000000028 -0.000000060 0.000000310 46 1 0.000000004 0.000000356 -0.000000380 47 1 -0.000000015 0.000000420 -0.000000455 48 1 0.000000064 0.000000607 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000042 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= 8.96D-11 DEPred=-5.85D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.52743498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368381D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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=-1.148887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977243 6.694368 2 9 0 -2.005370 10.811610 2.790470 3 9 0 2.380432 9.362868 -0.051218 4 8 0 1.084754 8.431521 4.468645 5 7 0 1.112910 11.206997 5.095351 6 7 0 2.111546 10.935087 5.962621 7 7 0 2.702776 12.624646 4.577911 8 7 0 -0.487057 7.380673 6.491406 9 7 0 3.763372 4.203130 11.978404 10 6 0 3.037989 11.809902 5.611575 11 6 0 1.483539 12.211772 4.279375 12 6 0 -0.111171 10.438704 5.109429 13 6 0 -0.054416 9.196616 4.176825 14 6 0 -1.350908 8.340585 4.375884 15 6 0 -1.363109 7.114364 3.453558 16 6 0 -1.472200 7.893349 5.806943 17 6 0 -2.182728 7.278560 8.051754 18 6 0 -0.862549 7.032621 7.771371 19 6 0 2.980396 4.686044 11.266896 20 6 0 0.125101 6.437943 8.682746 21 6 0 -0.109187 6.369122 10.064295 22 6 0 0.820809 5.793657 10.914440 23 6 0 2.016783 5.278598 10.393133 24 6 0 2.266416 5.349684 9.015738 25 6 0 1.326839 5.924524 8.174059 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182090 9.293446 1.967007 28 6 0 1.293246 9.720940 0.652488 29 6 0 0.324974 10.502245 0.040654 30 6 0 -0.793880 10.863903 0.784495 31 6 0 -0.902674 10.436146 2.097907 32 1 0 3.987989 11.865128 6.126100 33 1 0 0.841841 12.607256 3.504417 34 1 0 0.914044 7.995894 5.326336 35 1 0 -2.211644 8.972413 4.139676 36 1 0 -2.732903 7.070625 8.958188 37 1 0 -1.018908 6.784566 10.485368 38 1 0 0.632227 5.747691 11.981609 39 1 0 3.191808 4.952192 8.612753 40 1 0 1.515704 5.973315 7.107559 41 1 0 1.958476 8.684675 2.413068 42 1 0 0.446209 10.817722 -0.989482 43 1 0 -1.583701 11.472980 0.358740 44 1 0 -0.939513 11.090514 4.826730 45 1 0 -0.259657 10.114521 6.140917 46 1 0 -0.479552 6.497707 3.633351 47 1 0 -2.255038 6.509367 3.635954 48 1 0 -1.366247 7.421432 2.404881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793261 0.000000 5 N 5.441772 3.897753 5.612005 2.845491 0.000000 6 N 5.920291 5.198729 6.221771 3.090972 1.350321 7 N 7.628564 5.352446 5.672032 4.495802 2.192064 8 N 2.556261 5.270060 7.413334 2.768833 4.376027 9 N 9.350309 12.703090 13.162341 9.025007 10.171308 10 C 7.203525 5.864357 6.203836 4.066310 2.082285 11 C 6.599081 4.043485 5.260676 3.805936 1.346386 12 C 4.088021 3.017386 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879388 2.439124 3.847642 15 C 3.716402 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230795 7.163820 2.935760 4.262560 17 C 1.715142 6.339953 9.530211 4.984419 5.918967 18 C 2.543650 6.355799 8.782932 4.081288 5.337503 19 C 8.190297 11.585776 12.261009 7.989885 9.170512 20 C 3.983503 7.641124 9.482818 4.759615 6.048888 21 C 4.700519 8.731537 10.839019 6.081964 7.041943 22 C 6.074956 9.958214 11.636896 6.969667 7.953072 23 C 6.765799 10.227044 11.220427 6.775630 8.001837 24 C 6.297189 9.318517 9.916065 5.618728 7.141997 25 C 4.981781 7.998141 8.977052 4.480372 6.117902 26 C 5.265522 2.375786 3.626384 2.357951 3.023884 27 C 6.424482 3.625302 2.348207 2.647750 3.667833 28 C 7.594249 4.079387 1.343648 4.033500 4.688274 29 C 7.840136 3.617692 2.351920 4.946945 5.164056 30 C 6.926088 2.344009 3.609401 4.797782 4.726208 31 C 5.605757 1.355196 4.068102 3.686298 3.693435 32 H 7.985908 6.939501 6.856005 4.792242 3.124365 33 H 6.789736 3.441028 5.053301 4.292494 2.136650 34 H 4.112716 4.783498 5.739077 0.977009 3.225536 35 H 2.843150 2.290317 6.229223 3.356639 4.118171 36 H 2.449580 7.250174 10.609900 6.048351 6.842614 37 H 4.424841 8.740804 11.367622 6.583223 7.290736 38 H 6.772131 10.820223 12.685214 7.990767 8.800888 39 H 7.122529 9.759222 9.755860 5.806810 7.471045 40 H 4.925248 7.378639 7.967742 3.632129 5.621623 41 H 6.562393 4.514240 2.590502 2.247860 3.777795 42 H 8.873688 4.505365 2.595797 5.991064 6.133614 43 H 7.366599 2.555098 4.509434 5.767361 5.456917 44 H 4.157021 2.315209 6.148266 3.360971 2.073202 45 H 3.491428 3.841737 6.773300 2.726981 2.042218 46 H 4.211113 4.652777 5.474003 2.623815 5.181775 47 H 3.465804 4.391637 6.574594 3.942368 5.961597 48 H 4.611162 3.471378 4.882541 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434660 6.429288 0.000000 9 N 9.178094 11.261176 7.633483 0.000000 10 C 1.321678 1.358174 5.728710 9.946138 0.000000 11 C 2.204004 1.321411 5.667084 11.340680 2.086281 12 C 2.432036 3.602658 3.376789 10.053719 3.471245 13 C 3.301930 4.417507 2.973569 10.018734 4.295433 14 C 4.608444 5.901385 2.478528 10.053491 5.729355 15 C 5.741650 6.939654 3.172840 10.364800 6.787840 16 C 4.703152 6.428538 1.304543 8.894709 5.976567 17 C 6.014603 8.032208 2.306602 7.760988 7.330990 18 C 5.229346 7.360738 1.378566 6.863255 6.534625 19 C 8.242619 10.384652 6.487647 1.162970 9.095896 20 C 5.618661 7.859349 2.462813 5.393771 6.839222 21 C 6.527130 8.782888 3.732500 4.832395 7.702826 22 C 7.254020 9.505567 4.877741 3.510053 8.320545 23 C 7.185700 9.394244 5.090325 2.592351 8.158682 24 C 6.367278 8.532865 4.251915 3.511815 7.342893 25 C 5.532808 7.727685 2.870873 4.834555 6.643195 26 C 4.040206 4.387074 4.430798 11.355583 4.673309 27 C 4.418575 4.497355 5.187961 11.523992 4.802061 28 C 5.508292 5.082050 6.537529 12.838384 5.656892 29 C 6.200716 5.544838 7.212198 13.928793 6.332896 30 C 5.937976 5.451314 6.692971 13.799928 6.235289 31 C 4.926508 4.892772 5.367634 12.579614 5.455446 32 H 2.100652 2.150704 6.345851 9.643968 1.081798 33 H 3.232811 2.148434 6.164839 12.287111 3.146260 34 H 3.236931 5.018470 1.923271 8.170296 4.374832 35 H 5.085783 6.138597 3.322419 10.949544 6.146257 36 H 6.883035 8.920795 3.350368 7.716593 8.183139 37 H 6.890705 9.102501 4.073075 5.635882 8.091124 38 H 8.082430 10.314767 5.836245 3.491381 9.116767 39 H 6.632134 8.682491 4.892002 3.495051 7.487251 40 H 5.126899 7.214462 2.524154 5.648955 6.214585 41 H 4.205605 4.556743 4.930912 10.716227 4.600309 42 H 7.149746 6.273192 8.285408 14.930588 7.160705 43 H 6.734068 6.123857 7.453804 14.712528 7.004699 44 H 3.259351 3.960018 4.091305 10.986337 4.117526 45 H 2.515496 4.185657 2.765588 9.230685 3.745529 46 H 5.641776 6.968414 2.991348 9.638848 6.671273 47 H 6.638331 7.928672 3.469660 10.542127 7.746928 48 H 6.090840 6.953592 4.180230 11.327964 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798905 2.545023 1.566302 0.000000 15 C 5.896520 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211722 4.789064 4.819100 3.915589 4.673558 18 C 6.672463 4.387700 4.272788 3.671321 4.347500 19 C 10.377987 8.975816 8.934453 8.921990 9.263424 20 C 7.387295 5.369404 5.286381 4.934339 5.478752 21 C 8.374881 6.411879 6.531464 6.147077 6.769753 22 C 9.255025 7.492876 7.598789 7.345468 7.885336 23 C 9.259119 7.685858 7.634344 7.544826 7.934193 24 C 8.374621 6.841805 6.603047 6.599907 6.872074 25 C 7.397473 5.642486 5.347180 5.237730 5.561895 26 C 3.316205 2.517892 1.524982 2.537842 2.998740 27 C 3.735579 3.585939 2.534092 3.623081 3.665551 28 C 4.403949 4.727779 3.809470 4.770808 4.657945 29 C 4.715030 5.087901 4.353908 5.125971 5.096594 30 C 4.383785 4.399084 3.851565 4.424420 4.637559 31 C 3.688586 3.113800 2.564738 3.127534 3.617185 32 H 3.130946 4.457736 5.221271 6.632456 7.638487 33 H 1.081084 2.861278 3.589969 4.875662 5.919142 34 H 4.381104 2.658088 1.923804 2.480358 3.077307 35 H 4.916028 2.739054 2.169165 1.093557 2.154789 36 H 8.130256 5.747206 5.878398 4.951789 5.672672 37 H 8.615751 6.563340 6.822459 6.313257 7.047950 38 H 10.091258 8.353748 8.560444 8.276652 8.864357 39 H 8.625419 7.299641 6.944823 7.075912 7.213845 40 H 6.849672 5.155477 4.630782 4.613402 4.789706 41 H 4.018592 3.824973 2.724823 3.863039 3.818562 42 H 5.547999 6.136045 5.437770 6.176811 6.060453 43 H 5.032411 5.080071 4.700885 5.099367 5.350148 44 H 2.725435 1.091295 2.189206 2.816845 4.227860 45 H 3.301898 1.091380 2.177689 2.730021 4.176176 46 H 6.076316 4.224449 2.785716 2.169520 1.092367 47 H 6.848969 4.712429 3.515193 2.172167 1.093082 48 H 5.880678 4.241902 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722935 3.029351 2.503055 3.718134 1.402963 22 C 5.979391 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544714 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759070 10.299707 6.767792 27 C 4.873462 7.239193 6.556106 10.533280 7.373756 28 C 6.128310 8.532101 7.909046 11.868542 8.753723 29 C 6.579229 8.992132 8.556430 12.919286 9.552186 30 C 5.874461 8.221717 7.968681 12.739381 9.100330 31 C 4.532894 6.859824 6.616177 11.498359 7.771876 32 H 6.759478 7.926064 7.041858 8.887197 7.135312 33 H 5.733875 7.630288 7.224154 11.294914 8.086360 34 H 2.436321 4.187179 3.172125 7.107403 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702928 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829341 2.742441 2.729791 4.583559 2.162950 38 H 6.867238 5.070630 4.648817 2.674286 3.408243 39 H 6.186756 5.883226 4.633996 2.675818 3.408380 40 H 3.782288 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135931 6.276852 9.768502 6.907816 42 H 7.643536 10.058873 9.632881 13.936943 10.622503 43 H 6.519901 8.782622 8.670868 13.633831 9.877281 44 H 3.386212 5.145615 5.014312 9.892353 6.135851 45 H 2.552528 3.923286 3.538356 8.138916 4.486218 46 H 2.767249 4.799252 4.189992 8.574635 5.085820 47 H 2.690992 4.482876 4.394827 9.432155 5.580347 48 H 3.436270 5.707383 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401638 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082595 9.038866 7.930660 6.719318 27 C 8.705466 9.614343 9.370983 8.149456 7.063857 28 C 10.088786 10.997927 10.730241 9.486774 8.425433 29 C 10.851017 11.859842 11.718470 10.529493 9.386775 30 C 10.333758 11.442482 11.463916 10.369445 9.137864 31 C 8.979624 10.112089 10.194818 9.152684 7.889556 32 H 7.905841 8.355955 8.091700 7.332451 6.823975 33 H 9.102240 10.066479 10.126407 9.223688 8.166987 34 H 5.112890 6.007116 5.854244 4.737407 3.545490 35 H 6.804304 8.074508 8.404141 7.546732 6.171445 36 H 2.932484 4.252815 5.275410 5.287546 4.290678 37 H 1.085121 2.133205 3.389966 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395396 2.143276 1.084192 41 H 8.257015 9.051275 8.676762 7.403529 6.419222 42 H 11.928307 12.926133 12.755882 11.546300 10.425420 43 H 11.064419 12.225350 12.329757 11.281036 10.016777 44 H 7.100216 8.259275 8.573382 7.796338 6.559605 45 H 5.426191 6.528689 6.830056 6.111408 4.920032 46 H 6.442883 7.429729 7.308390 6.150479 4.920327 47 H 6.778489 7.934068 8.088431 7.122534 5.810876 48 H 7.832890 8.935628 8.935815 7.822519 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645110 5.637789 6.466808 7.232411 7.238885 33 H 3.156642 3.668888 4.082657 4.086058 3.621165 34 H 3.196446 3.611174 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315330 9.603057 10.032399 9.217268 37 H 8.342471 9.148844 10.519215 11.167776 10.526090 38 H 10.060713 10.637997 12.023836 12.856383 12.392932 39 H 8.154363 8.188492 9.471606 10.606729 10.588468 40 H 5.900472 6.128608 7.467404 8.477629 8.320647 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988568 4.928006 4.985129 4.051201 45 H 3.462575 4.491584 5.717453 6.140466 5.434908 46 H 3.324002 3.654301 4.734722 5.439767 5.222877 47 H 4.008388 4.727613 5.639644 5.960346 5.406273 48 H 2.666762 3.192208 3.928298 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495145 0.000000 33 H 3.120148 4.161997 0.000000 34 H 4.435995 5.005969 4.958755 0.000000 35 H 2.832797 7.123842 4.789510 3.483055 0.000000 36 H 7.857476 8.728023 8.554338 5.229407 5.206396 37 H 9.148610 8.359687 9.278997 5.640854 6.817412 38 H 11.046497 9.108851 10.906895 7.030398 8.943285 39 H 9.448903 7.389589 9.498286 5.025224 8.085041 40 H 7.131762 6.464435 7.579307 2.761445 5.629924 41 H 3.369445 5.293468 4.221914 3.170550 4.522595 42 H 3.390731 8.017030 4.853255 6.933336 6.064455 43 H 2.136240 8.028695 4.130995 6.557886 4.576311 44 H 2.806427 5.154480 2.687423 3.641696 2.564510 45 H 4.106440 4.594273 3.791854 2.555327 3.019872 46 H 4.248285 7.414980 6.252143 2.655725 3.062789 47 H 4.428778 8.594207 6.840483 3.887189 2.514402 48 H 3.065557 7.890611 5.742596 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313415 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301531 4.959276 4.305051 0.000000 40 H 4.762309 4.300231 4.958609 2.473384 0.000000 41 H 8.212965 8.811201 10.096622 7.340888 5.439280 42 H 11.095208 12.250923 13.927994 11.582128 9.496009 43 H 9.728921 11.173577 13.144594 11.552268 9.241168 44 H 6.036944 7.111095 9.066885 8.311485 6.116861 45 H 4.829002 5.526239 7.346995 6.683728 4.608242 46 H 5.810311 6.879196 8.455293 6.376672 4.040564 47 H 5.373039 6.965503 8.863769 7.540654 5.153435 48 H 6.703480 8.112984 9.925171 8.087687 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473496 5.985229 4.530364 0.000000 45 H 4.567432 7.199676 6.085399 1.772527 0.000000 46 H 3.495125 6.394541 6.057687 4.767556 4.406539 47 H 4.897051 6.874105 5.985673 4.912786 4.822191 48 H 3.556633 5.132396 4.544120 4.416969 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583972045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000020 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3123 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2573. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3108 758. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000008 -0.000000030 -0.000000328 2 9 0.000000260 0.000000527 0.000000349 3 9 0.000000257 0.000000879 0.000000199 4 8 0.000000092 0.000000108 0.000000086 5 7 0.000000235 0.000000006 0.000000555 6 7 -0.000000030 0.000000017 0.000000407 7 7 0.000000334 0.000000097 0.000000844 8 7 -0.000000155 -0.000000078 -0.000000226 9 7 -0.000000437 -0.000001287 -0.000000658 10 6 0.000000185 -0.000000214 0.000000757 11 6 0.000000095 0.000000054 0.000000648 12 6 0.000000001 0.000000083 0.000000340 13 6 -0.000000009 0.000000209 0.000000019 14 6 0.000000031 0.000000351 -0.000000097 15 6 0.000000043 0.000000396 -0.000000319 16 6 -0.000000041 -0.000000039 -0.000000130 17 6 -0.000000161 -0.000000378 -0.000000198 18 6 -0.000000058 -0.000000349 -0.000000499 19 6 -0.000000397 -0.000001111 -0.000000588 20 6 -0.000000165 -0.000000590 -0.000000393 21 6 -0.000000238 -0.000000832 -0.000000308 22 6 -0.000000298 -0.000000983 -0.000000467 23 6 -0.000000293 -0.000000946 -0.000000591 24 6 -0.000000251 -0.000000723 -0.000000407 25 6 -0.000000188 -0.000000500 -0.000000406 26 6 0.000000055 0.000000517 0.000000175 27 6 0.000000100 0.000000613 0.000000219 28 6 0.000000280 0.000000768 0.000000298 29 6 0.000000248 0.000000978 0.000000308 30 6 0.000000236 0.000000883 0.000000386 31 6 0.000000242 0.000000594 0.000000416 32 1 0.000000124 -0.000000242 0.000000733 33 1 0.000000231 0.000000333 0.000000691 34 1 -0.000000006 0.000000020 -0.000000070 35 1 0.000000044 0.000000332 -0.000000023 36 1 -0.000000228 -0.000000485 -0.000000352 37 1 -0.000000267 -0.000000842 -0.000000346 38 1 -0.000000351 -0.000001171 -0.000000489 39 1 -0.000000279 -0.000000665 -0.000000531 40 1 -0.000000163 -0.000000348 -0.000000397 41 1 0.000000121 0.000000476 0.000000061 42 1 0.000000325 0.000001140 0.000000387 43 1 0.000000307 0.000000981 0.000000444 44 1 0.000000113 0.000000194 0.000000393 45 1 0.000000064 -0.000000157 0.000000195 46 1 -0.000000045 0.000000357 -0.000000397 47 1 -0.000000020 0.000000442 -0.000000443 48 1 0.000000066 0.000000613 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000445 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 0.000000045 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= -7.37D-11 DEPred=-1.15D-11 R= 6.41D+00 Trust test= 6.41D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.92002046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 -0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 -0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00001 0.00001 -2.94039 D8 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 -0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56873 -0.00000 0.00000 -0.00003 -0.00003 -1.56876 D15 2.56799 -0.00000 0.00000 -0.00003 -0.00003 2.56796 D16 0.52851 -0.00000 0.00000 -0.00003 -0.00003 0.52848 D17 1.53703 -0.00000 0.00000 -0.00003 -0.00003 1.53700 D18 -0.60943 -0.00000 0.00000 -0.00003 -0.00003 -0.60947 D19 -2.64891 -0.00000 0.00000 -0.00004 -0.00004 -2.64895 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D30 0.91561 -0.00000 0.00000 -0.00002 -0.00002 0.91559 D31 3.03151 -0.00000 0.00000 -0.00002 -0.00002 3.03150 D32 -1.13778 -0.00000 0.00000 -0.00002 -0.00002 -1.13780 D33 3.04617 -0.00000 0.00000 -0.00002 -0.00002 3.04616 D34 -1.12111 0.00000 0.00000 -0.00001 -0.00001 -1.12113 D35 0.99278 -0.00000 0.00000 -0.00002 -0.00002 0.99277 D36 -1.14973 -0.00000 0.00000 -0.00001 -0.00001 -1.14975 D37 0.96617 0.00000 0.00000 -0.00001 -0.00001 0.96616 D38 3.08006 -0.00000 0.00000 -0.00001 -0.00001 3.08005 D39 -1.05278 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D40 1.07699 -0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D42 3.11901 -0.00000 0.00000 -0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00000 -0.00000 -1.03440 D44 1.02945 -0.00000 0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D47 -1.07753 0.00000 0.00000 -0.00000 -0.00000 -1.07753 D48 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01373 D49 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14065 D50 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 D51 -1.05804 0.00000 0.00000 0.00000 0.00000 -1.05804 D52 -2.11172 -0.00000 0.00000 0.00000 0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 0.00000 0.00000 1.04455 D54 1.00634 -0.00000 0.00000 0.00000 0.00000 1.00634 D55 3.10183 -0.00000 0.00000 0.00000 0.00000 3.10183 D56 -1.09024 -0.00000 0.00000 0.00000 0.00000 -1.09024 D57 -1.13356 0.00000 0.00000 0.00000 0.00000 -1.13356 D58 0.96193 0.00000 0.00000 0.00000 0.00000 0.96193 D59 3.05305 0.00000 0.00000 0.00000 0.00000 3.05305 D60 3.08506 0.00000 0.00000 0.00000 0.00000 3.08506 D61 -1.10264 0.00000 0.00000 0.00000 0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 0.00000 0.00000 0.98848 D63 2.36089 0.00000 0.00000 -0.00000 -0.00000 2.36089 D64 -0.80861 -0.00000 0.00000 -0.00000 -0.00000 -0.80861 D65 -1.77172 0.00000 0.00000 -0.00000 -0.00000 -1.77172 D66 1.34197 -0.00000 0.00000 -0.00000 -0.00000 1.34196 D67 0.30060 -0.00000 0.00000 -0.00000 -0.00000 0.30059 D68 -2.86890 -0.00000 0.00000 -0.00000 -0.00000 -2.86891 D69 -0.01284 0.00000 0.00000 0.00000 0.00000 -0.01284 D70 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D71 3.10298 0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86891 0.00000 0.00000 0.00001 0.00001 2.86892 D74 -0.27440 0.00000 0.00000 0.00001 0.00001 -0.27439 D75 -0.28916 0.00000 0.00000 0.00001 0.00001 -0.28915 D76 2.85071 0.00000 0.00000 0.00001 0.00001 2.85072 D77 3.12914 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 0.00000 0.00000 0.00000 0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11152 0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D83 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D84 3.14115 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000021 0.000004 NO Predicted change in Energy=-1.312894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977253 6.694373 2 9 0 -2.005377 10.811606 2.790464 3 9 0 2.380426 9.362862 -0.051222 4 8 0 1.084753 8.431535 4.468649 5 7 0 1.112908 11.206999 5.095356 6 7 0 2.111514 10.935106 5.962665 7 7 0 2.702804 12.624616 4.577922 8 7 0 -0.487056 7.380681 6.491407 9 7 0 3.763377 4.203121 11.978392 10 6 0 3.037977 11.809901 5.611621 11 6 0 1.483572 12.211745 4.279360 12 6 0 -0.111180 10.438717 5.109421 13 6 0 -0.054421 9.196623 4.176823 14 6 0 -1.350910 8.340590 4.375885 15 6 0 -1.363109 7.114367 3.453562 16 6 0 -1.472199 7.893357 5.806945 17 6 0 -2.182724 7.278569 8.051757 18 6 0 -0.862545 7.032628 7.771372 19 6 0 2.980401 4.686038 11.266886 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109186 6.369112 10.064293 22 6 0 0.820811 5.793645 10.914434 23 6 0 2.016788 5.278596 10.393126 24 6 0 2.266424 5.349695 9.015733 25 6 0 1.326847 5.924537 8.174056 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293445 1.967004 28 6 0 1.293240 9.720934 0.652484 29 6 0 0.324966 10.502235 0.040647 30 6 0 -0.793888 10.863894 0.784487 31 6 0 -0.902681 10.436142 2.097901 32 1 0 3.987961 11.865133 6.126175 33 1 0 0.841903 12.607211 3.504369 34 1 0 0.914041 7.995909 5.326340 35 1 0 -2.211647 8.972416 4.139676 36 1 0 -2.732898 7.070635 8.958192 37 1 0 -1.018911 6.784547 10.485367 38 1 0 0.632226 5.747667 11.981602 39 1 0 3.191819 4.952210 8.612746 40 1 0 1.515714 5.973338 7.107557 41 1 0 1.958473 8.684678 2.413068 42 1 0 0.446199 10.817708 -0.989491 43 1 0 -1.583711 11.472968 0.358730 44 1 0 -0.939515 11.090530 4.826709 45 1 0 -0.259680 10.114539 6.140908 46 1 0 -0.479552 6.497710 3.633357 47 1 0 -2.255038 6.509369 3.635960 48 1 0 -1.366247 7.421432 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246169 4.793264 0.000000 5 N 5.441763 3.897764 5.612015 2.845480 0.000000 6 N 5.920260 5.198741 6.221825 3.090985 1.350321 7 N 7.628556 5.352475 5.672032 4.495772 2.192064 8 N 2.556261 5.270059 7.413331 2.768831 4.376020 9 N 9.350310 12.703095 13.162336 9.025006 10.171307 10 C 7.203500 5.864379 6.203883 4.066304 2.082285 11 C 6.599085 4.043510 5.260649 3.805900 1.346386 12 C 4.088019 3.017381 5.830763 2.422731 1.445284 13 C 4.036467 2.887281 4.881852 1.402939 2.499594 14 C 2.847954 3.007957 5.879387 2.439125 3.847640 15 C 3.716403 3.810746 5.599401 2.959284 5.057251 16 C 1.738193 4.230794 7.163818 2.935758 4.262553 17 C 1.715143 6.339954 9.530209 4.984415 5.918958 18 C 2.543650 6.355800 8.782928 4.081285 5.337495 19 C 8.190297 11.585780 12.261004 7.989884 9.170510 20 C 3.983503 7.641127 9.482814 4.759613 6.048882 21 C 4.700519 8.731545 10.839019 6.081965 7.041946 22 C 6.074957 9.958221 11.636895 6.969668 7.953075 23 C 6.765800 10.227047 11.220422 6.775628 8.001834 24 C 6.297189 9.318516 9.916056 5.618723 7.141987 25 C 4.981781 7.998139 8.977043 4.480366 6.117889 26 C 5.265521 2.375785 3.626384 2.357952 3.023892 27 C 6.424481 3.625302 2.348207 2.647752 3.667841 28 C 7.594247 4.079387 1.343648 4.033502 4.688285 29 C 7.840135 3.617693 2.351920 4.946946 5.164070 30 C 6.926087 2.344010 3.609401 4.797782 4.726222 31 C 5.605756 1.355196 4.068102 3.686298 3.693447 32 H 7.985874 6.939524 6.856075 4.792244 3.124366 33 H 6.789757 3.441056 5.053225 4.292445 2.136650 34 H 4.112710 4.783495 5.739078 0.977009 3.225524 35 H 2.843150 2.290315 6.229223 3.356640 4.118173 36 H 2.449579 7.250174 10.609898 6.048347 6.842605 37 H 4.424842 8.740816 11.367626 6.583226 7.290745 38 H 6.772132 10.820234 12.685216 7.990769 8.800895 39 H 7.122529 9.759218 9.755847 5.806803 7.471030 40 H 4.925248 7.378632 7.967729 3.632119 5.621602 41 H 6.562391 4.514240 2.590502 2.247862 3.777798 42 H 8.873687 4.505366 2.595797 5.991066 6.133629 43 H 7.366598 2.555099 4.509434 5.767361 5.456933 44 H 4.157035 2.315201 6.148257 3.360971 2.073204 45 H 3.491415 3.841723 6.773304 2.726985 2.042216 46 H 4.211113 4.652774 5.474001 2.623822 5.181773 47 H 3.465806 4.391632 6.574591 3.942372 5.961595 48 H 4.611163 3.471374 4.882538 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434644 6.429268 0.000000 9 N 9.178085 11.261143 7.633483 0.000000 10 C 1.321678 1.358174 5.728688 9.946108 0.000000 11 C 2.204004 1.321411 5.667072 11.340664 2.086282 12 C 2.432035 3.602659 3.376796 10.053736 3.471245 13 C 3.301943 4.417500 2.973570 10.018738 4.295438 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741659 6.939646 3.172837 10.364793 6.787843 16 C 4.703136 6.428527 1.304543 8.894709 5.976550 17 C 6.014570 8.032194 2.306601 7.760989 7.330958 18 C 5.229320 7.360718 1.378566 6.863256 6.534595 19 C 8.242608 10.384620 6.487647 1.162970 9.095865 20 C 5.618638 7.859324 2.462813 5.393771 6.839189 21 C 6.527109 8.782874 3.732502 4.832395 7.702798 22 C 7.254003 9.505549 4.877742 3.510052 8.320516 23 C 7.185685 9.394213 5.090325 2.592351 8.158650 24 C 6.367263 8.532823 4.251915 3.511816 7.342856 25 C 5.532789 7.727645 2.870872 4.834555 6.643157 26 C 4.040236 4.387080 4.430797 11.355585 4.673334 27 C 4.418619 4.497352 5.187959 11.523990 4.802095 28 C 5.508340 5.082058 6.537527 12.838381 5.656937 29 C 6.200760 5.544861 7.212197 13.928792 6.332943 30 C 5.938010 5.451344 6.692970 13.799930 6.235330 31 C 4.926534 4.892795 5.367633 12.579617 5.455477 32 H 2.100653 2.150704 6.345824 9.643926 1.081798 33 H 3.232811 2.148434 6.164831 12.287099 3.146260 34 H 3.236933 5.018440 1.923267 8.170296 4.374817 35 H 5.085781 6.138604 3.322419 10.949545 6.146259 36 H 6.882997 8.920781 3.350368 7.716595 8.183103 37 H 6.890685 9.102499 4.073078 5.635881 8.091102 38 H 8.082414 10.314757 5.836247 3.491381 9.116742 39 H 6.632121 8.682439 4.892001 3.495051 7.487212 40 H 5.126880 7.214411 2.524152 5.648955 6.214545 41 H 4.205650 4.556725 4.930910 10.716224 4.600337 42 H 7.149792 6.273219 8.285406 14.930586 7.160757 43 H 6.734098 6.123895 7.453804 14.712531 7.004741 44 H 3.259345 3.960025 4.091323 10.986363 4.117526 45 H 2.515484 4.185657 2.765597 9.230713 3.745522 46 H 5.641789 6.968398 2.991344 9.638838 6.671275 47 H 6.638334 7.928665 3.469657 10.542119 7.746927 48 H 6.090857 6.953589 4.180227 11.327957 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969473 2.523073 1.504214 2.481358 17 C 7.211722 4.789068 4.819099 3.915589 4.673557 18 C 6.672456 4.387707 4.272788 3.671321 4.347497 19 C 10.377971 8.975833 8.934457 8.921990 9.263417 20 C 7.387284 5.369416 5.286383 4.934339 5.478748 21 C 8.374884 6.411898 6.531471 6.147079 6.769748 22 C 9.255024 7.492896 7.598795 7.345470 7.885330 23 C 9.259104 7.685873 7.634348 7.544825 7.934187 24 C 8.374594 6.841814 6.603046 6.599905 6.872068 25 C 7.397445 5.642493 5.347178 5.237728 5.561890 26 C 3.316195 2.517891 1.524981 2.537841 2.998737 27 C 3.735553 3.585940 2.534092 3.623080 3.665549 28 C 4.403930 4.727779 3.809470 4.770807 4.657942 29 C 4.715027 5.087900 4.353907 5.125969 5.096590 30 C 4.383796 4.399081 3.851564 4.424418 4.637556 31 C 3.688595 3.113797 2.564736 3.127533 3.617182 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861280 3.589944 4.875656 5.919121 34 H 4.381074 2.658091 1.923804 2.480358 3.077309 35 H 4.916036 2.739052 2.169165 1.093557 2.154789 36 H 8.130258 5.747210 5.878397 4.951789 5.672671 37 H 8.615766 6.563363 6.822469 6.313261 7.047946 38 H 10.091265 8.353770 8.560453 8.276654 8.864350 39 H 8.625380 7.299647 6.944820 7.075909 7.213839 40 H 6.849631 5.155477 4.630776 4.613398 4.789703 41 H 4.018555 3.824976 2.724824 3.863038 3.818561 42 H 5.547997 6.136043 5.437770 6.176809 6.060449 43 H 5.032431 5.080068 4.700884 5.099365 5.350145 44 H 2.725448 1.091295 2.189207 2.816852 4.227865 45 H 3.301903 1.091380 2.177689 2.730015 4.176172 46 H 6.076296 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764459 2.453140 2.424959 25 C 4.161024 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767792 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128308 8.532099 7.909044 11.868539 8.753721 29 C 6.579228 8.992131 8.556428 12.919285 9.552184 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616177 11.498362 7.771877 32 H 6.759458 7.926020 7.041818 8.887154 7.135269 33 H 5.733877 7.630304 7.224156 11.294903 8.086358 34 H 2.436317 4.187174 3.172121 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215448 6.607432 2.940127 37 H 4.829344 2.742440 2.729792 4.583558 2.162950 38 H 6.867240 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782286 4.034053 2.686794 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768499 6.907813 42 H 7.643534 10.058872 9.632879 13.936941 10.622502 43 H 6.519900 8.782623 8.670869 13.633833 9.877282 44 H 3.386227 5.145635 5.014333 9.892378 6.135874 45 H 2.552525 3.923285 3.538366 8.138943 4.486236 46 H 2.767248 4.799249 4.189987 8.574625 5.085813 47 H 2.690992 4.482875 4.394823 9.432147 5.580342 48 H 3.436270 5.707382 5.404079 10.242597 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082600 9.038867 7.930657 6.719313 27 C 8.705469 9.614345 9.370980 8.149449 7.063851 28 C 10.088788 10.997928 10.730238 9.486767 8.425426 29 C 10.851021 11.859845 11.718468 10.529487 9.386768 30 C 10.333763 11.442487 11.463917 10.369441 9.137860 31 C 8.979631 10.112095 10.194820 9.152681 7.889552 32 H 7.905798 8.355911 8.091655 7.332406 6.823930 33 H 9.102255 10.066489 10.126398 9.223661 8.166962 34 H 5.112891 6.007117 5.854243 4.737405 3.545486 35 H 6.804308 8.074511 8.404142 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676758 7.403521 6.419214 42 H 11.928310 12.926135 12.755880 11.546293 10.425414 43 H 11.064425 12.225356 12.329759 11.281033 10.016773 44 H 7.100248 8.259306 8.573407 7.796356 6.559620 45 H 5.426215 6.528716 6.830081 6.111428 4.920047 46 H 6.442875 7.429720 7.308381 6.150471 4.920320 47 H 6.778482 7.934059 8.088424 7.122529 5.810873 48 H 7.832886 8.935622 8.935809 7.822513 6.540396 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645143 5.637838 6.466870 7.232473 7.238936 33 H 3.156605 3.668822 4.082591 4.086015 3.621150 34 H 3.196447 3.611175 4.996443 5.879391 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104269 36 H 7.302354 8.315329 9.603055 10.032398 9.217268 37 H 8.342480 9.148851 10.519221 11.167784 10.526100 38 H 10.060720 10.638001 12.023840 12.856389 12.392940 39 H 8.154356 8.188482 9.471595 10.606720 10.588461 40 H 5.900463 6.128597 7.467392 8.477618 8.320637 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739523 3.988560 4.927996 4.985117 4.051189 45 H 3.462573 4.491587 5.717454 6.140464 5.434902 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406268 48 H 2.666759 3.192206 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495182 0.000000 33 H 3.120139 4.161998 0.000000 34 H 4.435994 5.005958 4.958719 0.000000 35 H 2.832797 7.123843 4.789522 3.483054 0.000000 36 H 7.857476 8.727972 8.554359 5.229402 5.206396 37 H 9.148621 8.359647 9.279029 5.640857 6.817418 38 H 11.046506 9.108808 10.906915 7.030400 8.943289 39 H 9.448897 7.389546 9.498245 5.025220 8.085039 40 H 7.131754 6.464392 7.579264 2.761437 5.629920 41 H 3.369445 5.293514 4.221840 3.170552 4.522596 42 H 3.390731 8.017099 4.853213 6.933336 6.064454 43 H 2.136241 8.028745 4.131000 6.557885 4.576311 44 H 2.806417 5.154478 2.687444 3.641701 2.564517 45 H 4.106432 4.594263 3.791865 2.555335 3.019859 46 H 4.248283 7.414988 6.252110 2.655728 3.062789 47 H 4.428774 8.594208 6.840470 3.887190 2.514401 48 H 3.065553 7.890630 5.742569 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301534 4.959276 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811205 10.096624 7.340877 5.439267 42 H 11.095207 12.250931 13.928000 11.582118 9.495997 43 H 9.728921 11.173588 13.144604 11.552262 9.241159 44 H 6.036964 7.111133 9.066921 8.311496 6.116868 45 H 4.829001 5.526265 7.347025 6.683746 4.608251 46 H 5.810308 6.879188 8.455283 6.376665 4.040559 47 H 5.373037 6.965495 8.863760 7.540650 5.153434 48 H 6.703479 8.112981 9.925165 8.087680 5.702438 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473492 5.985216 4.530351 0.000000 45 H 4.567439 7.199674 6.085390 1.772528 0.000000 46 H 3.495125 6.394538 6.057684 4.767562 4.406541 47 H 4.897050 6.874100 5.985668 4.912792 4.822185 48 H 3.556631 5.132391 4.544115 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586730996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000020 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000109 -0.000000132 -0.000000122 2 9 0.000000126 0.000000616 0.000000265 3 9 0.000000211 0.000000899 0.000000246 4 8 -0.000000062 0.000000197 -0.000000050 5 7 0.000000116 0.000000148 0.000000456 6 7 0.000000154 -0.000000376 0.000000553 7 7 -0.000000016 0.000000091 0.000000632 8 7 -0.000000030 -0.000000227 -0.000000231 9 7 -0.000000368 -0.000001315 -0.000000597 10 6 0.000000031 -0.000000158 0.000000710 11 6 0.000000267 0.000000220 0.000000737 12 6 0.000000218 0.000000100 0.000000323 13 6 0.000000157 0.000000246 0.000000194 14 6 0.000000022 0.000000167 -0.000000068 15 6 -0.000000030 0.000000468 -0.000000304 16 6 -0.000000072 0.000000078 -0.000000226 17 6 -0.000000116 -0.000000330 -0.000000424 18 6 -0.000000181 -0.000000376 -0.000000111 19 6 -0.000000432 -0.000001101 -0.000000660 20 6 -0.000000243 -0.000000521 -0.000000396 21 6 -0.000000254 -0.000000771 -0.000000476 22 6 -0.000000290 -0.000001000 -0.000000464 23 6 -0.000000304 -0.000000951 -0.000000439 24 6 -0.000000272 -0.000000701 -0.000000517 25 6 -0.000000226 -0.000000537 -0.000000419 26 6 0.000000272 0.000000459 0.000000193 27 6 0.000000193 0.000000548 0.000000145 28 6 0.000000192 0.000000841 0.000000185 29 6 0.000000310 0.000000940 0.000000376 30 6 0.000000257 0.000000872 0.000000394 31 6 0.000000160 0.000000696 0.000000162 32 1 0.000000141 -0.000000284 0.000000726 33 1 0.000000290 0.000000304 0.000000823 34 1 -0.000000019 -0.000000009 -0.000000105 35 1 0.000000110 0.000000334 0.000000007 36 1 -0.000000171 -0.000000494 -0.000000370 37 1 -0.000000248 -0.000000824 -0.000000360 38 1 -0.000000353 -0.000001156 -0.000000483 39 1 -0.000000260 -0.000000676 -0.000000521 40 1 -0.000000161 -0.000000334 -0.000000414 41 1 0.000000109 0.000000469 0.000000115 42 1 0.000000333 0.000001132 0.000000424 43 1 0.000000311 0.000000980 0.000000451 44 1 0.000000149 0.000000130 0.000000441 45 1 0.000000023 -0.000000022 0.000000304 46 1 0.000000013 0.000000355 -0.000000378 47 1 -0.000000008 0.000000413 -0.000000463 48 1 0.000000061 0.000000597 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001315 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000050 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= 8.19D-12 DEPred=-1.31D-11 R=-6.23D-01 Trust test=-6.23D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.00086188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368374D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 0.00000 0.00000 -0.00323 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.102461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977244 6.694370 2 9 0 -2.005370 10.811611 2.790469 3 9 0 2.380432 9.362866 -0.051218 4 8 0 1.084754 8.431522 4.468646 5 7 0 1.112911 11.206997 5.095351 6 7 0 2.111544 10.935089 5.962623 7 7 0 2.702778 12.624644 4.577909 8 7 0 -0.487057 7.380674 6.491407 9 7 0 3.763372 4.203129 11.978402 10 6 0 3.037988 11.809903 5.611576 11 6 0 1.483541 12.211770 4.279372 12 6 0 -0.111171 10.438706 5.109429 13 6 0 -0.054417 9.196617 4.176826 14 6 0 -1.350909 8.340586 4.375885 15 6 0 -1.363110 7.114365 3.453559 16 6 0 -1.472200 7.893351 5.806944 17 6 0 -2.182728 7.278561 8.051755 18 6 0 -0.862549 7.032622 7.771372 19 6 0 2.980396 4.686043 11.266894 20 6 0 0.125101 6.437943 8.682746 21 6 0 -0.109189 6.369117 10.064295 22 6 0 0.820808 5.793652 10.914439 23 6 0 2.016783 5.278598 10.393133 24 6 0 2.266418 5.349688 9.015738 25 6 0 1.326841 5.924528 8.174059 26 6 0 0.065212 9.648514 2.725259 27 6 0 1.182090 9.293445 1.967007 28 6 0 1.293246 9.720938 0.652488 29 6 0 0.324975 10.502244 0.040654 30 6 0 -0.793879 10.863902 0.784494 31 6 0 -0.902674 10.436146 2.097906 32 1 0 3.987988 11.865130 6.126103 33 1 0 0.841846 12.607251 3.504412 34 1 0 0.914043 7.995895 5.326336 35 1 0 -2.211644 8.972414 4.139677 36 1 0 -2.732903 7.070626 8.958189 37 1 0 -1.018912 6.784557 10.485368 38 1 0 0.632224 5.747681 11.981607 39 1 0 3.191812 4.952200 8.612753 40 1 0 1.515708 5.973323 7.107560 41 1 0 1.958475 8.684674 2.413069 42 1 0 0.446209 10.817720 -0.989483 43 1 0 -1.583701 11.472979 0.358738 44 1 0 -0.939513 11.090515 4.826730 45 1 0 -0.259657 10.114523 6.140917 46 1 0 -0.479553 6.497708 3.633352 47 1 0 -2.255039 6.509368 3.635956 48 1 0 -1.366249 7.421432 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793261 0.000000 5 N 5.441772 3.897754 5.612004 2.845490 0.000000 6 N 5.920289 5.198730 6.221774 3.090974 1.350321 7 N 7.628564 5.352447 5.672029 4.495799 2.192064 8 N 2.556261 5.270061 7.413334 2.768833 4.376028 9 N 9.350309 12.703091 13.162338 9.025006 10.171308 10 C 7.203524 5.864359 6.203838 4.066310 2.082285 11 C 6.599082 4.043486 5.260672 3.805933 1.346386 12 C 4.088022 3.017387 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879388 2.439124 3.847642 15 C 3.716402 3.810749 5.599404 2.959280 5.057252 16 C 1.738193 4.230796 7.163820 2.935759 4.262560 17 C 1.715142 6.339955 9.530211 4.984418 5.918967 18 C 2.543650 6.355800 8.782931 4.081288 5.337503 19 C 8.190297 11.585777 12.261007 7.989885 9.170513 20 C 3.983503 7.641126 9.482817 4.759615 6.048888 21 C 4.700519 8.731540 10.839019 6.081965 7.041947 22 C 6.074956 9.958217 11.636895 6.969668 7.953076 23 C 6.765799 10.227045 11.220425 6.775630 8.001837 24 C 6.297189 9.318517 9.916062 5.618726 7.141995 25 C 4.981781 7.998141 8.977048 4.480370 6.117899 26 C 5.265522 2.375786 3.626384 2.357951 3.023884 27 C 6.424482 3.625302 2.348207 2.647750 3.667833 28 C 7.594249 4.079387 1.343648 4.033500 4.688274 29 C 7.840137 3.617692 2.351920 4.946945 5.164056 30 C 6.926089 2.344009 3.609401 4.797781 4.726208 31 C 5.605758 1.355196 4.068102 3.686298 3.693436 32 H 7.985907 6.939503 6.856008 4.792243 3.124365 33 H 6.789738 3.441029 5.053294 4.292489 2.136650 34 H 4.112715 4.783498 5.739076 0.977009 3.225536 35 H 2.843150 2.290318 6.229223 3.356639 4.118171 36 H 2.449579 7.250175 10.609900 6.048350 6.842614 37 H 4.424841 8.740809 11.367623 6.583225 7.290743 38 H 6.772131 10.820227 12.685215 7.990768 8.800893 39 H 7.122529 9.759221 9.755855 5.806807 7.471040 40 H 4.925248 7.378637 7.967738 3.632125 5.621617 41 H 6.562393 4.514240 2.590502 2.247859 3.777794 42 H 8.873689 4.505365 2.595797 5.991064 6.133614 43 H 7.366600 2.555098 4.509434 5.767361 5.456918 44 H 4.157022 2.315210 6.148267 3.360971 2.073202 45 H 3.491428 3.841738 6.773300 2.726981 2.042217 46 H 4.211113 4.652776 5.474003 2.623816 5.181775 47 H 3.465804 4.391637 6.574595 3.942368 5.961597 48 H 4.611162 3.471378 4.882542 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434660 6.429287 0.000000 9 N 9.178094 11.261175 7.633483 0.000000 10 C 1.321678 1.358174 5.728710 9.946138 0.000000 11 C 2.204004 1.321411 5.667084 11.340679 2.086281 12 C 2.432036 3.602658 3.376790 10.053720 3.471244 13 C 3.301931 4.417506 2.973569 10.018734 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939653 3.172839 10.364800 6.787841 16 C 4.703152 6.428538 1.304543 8.894709 5.976567 17 C 6.014602 8.032208 2.306601 7.760988 7.330990 18 C 5.229345 7.360738 1.378566 6.863255 6.534625 19 C 8.242620 10.384651 6.487646 1.162970 9.095896 20 C 5.618661 7.859349 2.462813 5.393771 6.839221 21 C 6.527133 8.782892 3.732501 4.832395 7.702829 22 C 7.254023 9.505570 4.877742 3.510052 8.320548 23 C 7.185700 9.394243 5.090325 2.592351 8.158682 24 C 6.367276 8.532861 4.251915 3.511815 7.342888 25 C 5.532805 7.727680 2.870873 4.834555 6.643190 26 C 4.040208 4.387073 4.430798 11.355583 4.673310 27 C 4.418578 4.497353 5.187960 11.523990 4.802062 28 C 5.508294 5.082048 6.537529 12.838382 5.656894 29 C 6.200718 5.544837 7.212198 13.928792 6.332898 30 C 5.937978 5.451314 6.692971 13.799928 6.235291 31 C 4.926510 4.892773 5.367634 12.579614 5.455448 32 H 2.100652 2.150704 6.345850 9.643967 1.081798 33 H 3.232811 2.148434 6.164838 12.287111 3.146260 34 H 3.236933 5.018469 1.923270 8.170295 4.374833 35 H 5.085783 6.138597 3.322419 10.949544 6.146257 36 H 6.883034 8.920795 3.350368 7.716594 8.183138 37 H 6.890711 9.102508 4.073076 5.635882 8.091130 38 H 8.082435 10.314773 5.836245 3.491381 9.116772 39 H 6.632129 8.682483 4.892002 3.495051 7.487244 40 H 5.126892 7.214453 2.524153 5.648954 6.214577 41 H 4.205607 4.556740 4.930911 10.716225 4.600310 42 H 7.149748 6.273192 8.285408 14.930587 7.160707 43 H 6.734069 6.123858 7.453805 14.712528 7.004701 44 H 3.259350 3.960018 4.091306 10.986338 4.117526 45 H 2.515495 4.185657 2.765589 9.230686 3.745528 46 H 5.641777 6.968412 2.991348 9.638847 6.671273 47 H 6.638332 7.928671 3.469659 10.542126 7.746928 48 H 6.090842 6.953592 4.180230 11.327964 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211723 4.789065 4.819100 3.915589 4.673558 18 C 6.672464 4.387701 4.272788 3.671321 4.347500 19 C 10.377986 8.975817 8.934453 8.921990 9.263423 20 C 7.387295 5.369406 5.286381 4.934339 5.478752 21 C 8.374885 6.411883 6.531466 6.147078 6.769752 22 C 9.255029 7.492879 7.598791 7.345469 7.885335 23 C 9.259119 7.685859 7.634345 7.544825 7.934192 24 C 8.374617 6.841804 6.603045 6.599906 6.872074 25 C 7.397469 5.642485 5.347178 5.237729 5.561895 26 C 3.316203 2.517892 1.524982 2.537842 2.998739 27 C 3.735575 3.585939 2.534092 3.623081 3.665551 28 C 4.403946 4.727779 3.809470 4.770808 4.657945 29 C 4.715028 5.087902 4.353908 5.125971 5.096594 30 C 4.383784 4.399085 3.851565 4.424420 4.637559 31 C 3.688585 3.113801 2.564738 3.127535 3.617184 32 H 3.130946 4.457736 5.221272 6.632457 7.638488 33 H 1.081084 2.861278 3.589966 4.875661 5.919139 34 H 4.381102 2.658089 1.923804 2.480358 3.077307 35 H 4.916028 2.739054 2.169165 1.093557 2.154789 36 H 8.130257 5.747207 5.878398 4.951789 5.672672 37 H 8.615758 6.563346 6.822462 6.313258 7.047949 38 H 10.091264 8.353752 8.560447 8.276653 8.864356 39 H 8.625412 7.299638 6.944820 7.075912 7.213845 40 H 6.849664 5.155473 4.630779 4.613401 4.789707 41 H 4.018588 3.824973 2.724822 3.863038 3.818562 42 H 5.547997 6.136045 5.437770 6.176811 6.060453 43 H 5.032411 5.080072 4.700886 5.099367 5.350148 44 H 2.725436 1.091295 2.189206 2.816845 4.227860 45 H 3.301898 1.091380 2.177689 2.730021 4.176176 46 H 6.076313 4.224450 2.785716 2.169520 1.092367 47 H 6.848967 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241902 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299707 6.767792 27 C 4.873462 7.239192 6.556105 10.533279 7.373755 28 C 6.128310 8.532101 7.909045 11.868541 8.753722 29 C 6.579229 8.992132 8.556430 12.919285 9.552185 30 C 5.874461 8.221718 7.968681 12.739380 9.100330 31 C 4.532894 6.859825 6.616178 11.498360 7.771877 32 H 6.759478 7.926063 7.041857 8.887197 7.135312 33 H 5.733875 7.630289 7.224154 11.294914 8.086361 34 H 2.436320 4.187178 3.172124 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702928 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742441 2.729791 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782288 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768500 6.907815 42 H 7.643536 10.058874 9.632881 13.936942 10.622503 43 H 6.519901 8.782624 8.670869 13.633831 9.877281 44 H 3.386213 5.145616 5.014314 9.892354 6.135853 45 H 2.552529 3.923287 3.538358 8.138918 4.486220 46 H 2.767249 4.799252 4.189992 8.574634 5.085819 47 H 2.690992 4.482875 4.394826 9.432154 5.580346 48 H 3.436270 5.707383 5.404082 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082596 9.038866 7.930658 6.719316 27 C 8.705467 9.614344 9.370982 8.149453 7.063855 28 C 10.088787 10.997927 10.730240 9.486771 8.425431 29 C 10.851019 11.859843 11.718469 10.529490 9.386772 30 C 10.333760 11.442483 11.463916 10.369443 9.137863 31 C 8.979627 10.112091 10.194818 9.152683 7.889555 32 H 7.905844 8.355958 8.091699 7.332446 6.823970 33 H 9.102244 10.066483 10.126407 9.223684 8.166983 34 H 5.112892 6.007117 5.854243 4.737406 3.545488 35 H 6.804305 8.074508 8.404141 7.546732 6.171444 36 H 2.932484 4.252815 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676760 7.403526 6.419219 42 H 11.928308 12.926134 12.755881 11.546297 10.425418 43 H 11.064421 12.225352 12.329757 11.281035 10.016776 44 H 7.100220 8.259279 8.573384 7.796338 6.559603 45 H 5.426195 6.528693 6.830058 6.111407 4.920030 46 H 6.442882 7.429728 7.308390 6.150479 4.920327 47 H 6.778487 7.934066 8.088430 7.122534 5.810877 48 H 7.832890 8.935627 8.935815 7.822519 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645112 5.637792 6.466811 7.232414 7.238888 33 H 3.156638 3.668881 4.082650 4.086053 3.621162 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057352 4.104270 36 H 7.302354 8.315330 9.603057 10.032400 9.217269 37 H 8.342474 9.148847 10.519217 11.167779 10.526094 38 H 10.060715 10.637998 12.023837 12.856385 12.392935 39 H 8.154360 8.188488 9.471601 10.606726 10.588465 40 H 5.900469 6.128604 7.467399 8.477625 8.320644 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988568 4.928007 4.985130 4.051202 45 H 3.462575 4.491584 5.717453 6.140467 5.434908 46 H 3.324001 3.654300 4.734721 5.439766 5.222877 47 H 4.008388 4.727613 5.639645 5.960346 5.406273 48 H 2.666762 3.192209 3.928299 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495147 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435995 5.005970 4.958752 0.000000 35 H 2.832798 7.123842 4.789509 3.483055 0.000000 36 H 7.857477 8.728021 8.554340 5.229407 5.206396 37 H 9.148614 8.359692 9.279005 5.640857 6.817413 38 H 11.046500 9.108856 10.906901 7.030400 8.943285 39 H 9.448900 7.389582 9.498279 5.025221 8.085040 40 H 7.131759 6.464426 7.579299 2.761441 5.629922 41 H 3.369445 5.293471 4.221907 3.170549 4.522595 42 H 3.390731 8.017033 4.853250 6.933335 6.064456 43 H 2.136240 8.028698 4.130994 6.557886 4.576312 44 H 2.806428 5.154480 2.687425 3.641696 2.564510 45 H 4.106440 4.594272 3.791855 2.555327 3.019872 46 H 4.248285 7.414981 6.252139 2.655725 3.062789 47 H 4.428778 8.594208 6.840481 3.887188 2.514402 48 H 3.065556 7.890613 5.742592 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301532 4.959275 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811202 10.096623 7.340883 5.439274 42 H 11.095208 12.250926 13.927996 11.582124 9.496005 43 H 9.728922 11.173581 13.144597 11.552266 9.241165 44 H 6.036945 7.111102 9.066890 8.311482 6.116858 45 H 4.829003 5.526246 7.347001 6.683726 4.608238 46 H 5.810311 6.879194 8.455292 6.376673 4.040565 47 H 5.373038 6.965500 8.863767 7.540655 5.153437 48 H 6.703479 8.112983 9.925170 8.087687 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985230 4.530365 0.000000 45 H 4.567431 7.199676 6.085399 1.772527 0.000000 46 H 3.495125 6.394540 6.057686 4.767557 4.406539 47 H 4.897051 6.874105 5.985673 4.912786 4.822191 48 H 3.556633 5.132396 4.544120 4.416970 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584171710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000016 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3284 3023. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1333 709. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000024 -0.000000034 -0.000000282 2 9 0.000000263 0.000000515 0.000000388 3 9 0.000000256 0.000000878 0.000000201 4 8 0.000000146 0.000000087 0.000000062 5 7 0.000000046 -0.000000110 0.000000516 6 7 0.000000054 0.000000076 0.000000461 7 7 0.000000419 0.000000012 0.000001008 8 7 -0.000000108 -0.000000078 -0.000000218 9 7 -0.000000460 -0.000001273 -0.000000680 10 6 0.000000252 -0.000000108 0.000000623 11 6 0.000000184 0.000000115 0.000000676 12 6 -0.000000027 0.000000030 0.000000292 13 6 0.000000003 0.000000248 0.000000031 14 6 0.000000051 0.000000344 -0.000000129 15 6 0.000000058 0.000000389 -0.000000315 16 6 -0.000000028 -0.000000047 -0.000000140 17 6 -0.000000168 -0.000000376 -0.000000220 18 6 -0.000000140 -0.000000348 -0.000000461 19 6 -0.000000287 -0.000001180 -0.000000489 20 6 -0.000000167 -0.000000594 -0.000000359 21 6 -0.000000261 -0.000000812 -0.000000335 22 6 -0.000000346 -0.000000958 -0.000000461 23 6 -0.000000325 -0.000000931 -0.000000574 24 6 -0.000000246 -0.000000715 -0.000000489 25 6 -0.000000197 -0.000000500 -0.000000427 26 6 0.000000006 0.000000532 0.000000187 27 6 0.000000150 0.000000612 0.000000162 28 6 0.000000231 0.000000794 0.000000302 29 6 0.000000259 0.000000967 0.000000327 30 6 0.000000292 0.000000867 0.000000341 31 6 0.000000208 0.000000611 0.000000417 32 1 0.000000066 -0.000000255 0.000000706 33 1 0.000000179 0.000000347 0.000000648 34 1 -0.000000027 0.000000002 -0.000000017 35 1 0.000000017 0.000000359 -0.000000039 36 1 -0.000000192 -0.000000483 -0.000000380 37 1 -0.000000255 -0.000000839 -0.000000353 38 1 -0.000000346 -0.000001172 -0.000000474 39 1 -0.000000261 -0.000000678 -0.000000533 40 1 -0.000000168 -0.000000347 -0.000000406 41 1 0.000000124 0.000000472 0.000000061 42 1 0.000000323 0.000001135 0.000000402 43 1 0.000000303 0.000000979 0.000000454 44 1 0.000000091 0.000000209 0.000000364 45 1 0.000000054 -0.000000172 0.000000228 46 1 -0.000000044 0.000000357 -0.000000395 47 1 -0.000000029 0.000000446 -0.000000434 48 1 0.000000068 0.000000628 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000053 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= 1.27D-11 DEPred=-1.10D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.48209164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -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 0.000143 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.180617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977254 6.694373 2 9 0 -2.005378 10.811605 2.790463 3 9 0 2.380426 9.362863 -0.051222 4 8 0 1.084754 8.431536 4.468650 5 7 0 1.112907 11.207000 5.095356 6 7 0 2.111512 10.935108 5.962667 7 7 0 2.702804 12.624616 4.577924 8 7 0 -0.487055 7.380681 6.491407 9 7 0 3.763376 4.203120 11.978391 10 6 0 3.037975 11.809902 5.611624 11 6 0 1.483573 12.211745 4.279361 12 6 0 -0.111181 10.438717 5.109420 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350909 8.340590 4.375885 15 6 0 -1.363108 7.114367 3.453562 16 6 0 -1.472199 7.893357 5.806945 17 6 0 -2.182723 7.278570 8.051757 18 6 0 -0.862545 7.032628 7.771372 19 6 0 2.980401 4.686036 11.266886 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109185 6.369115 10.064293 22 6 0 0.820812 5.793647 10.914434 23 6 0 2.016788 5.278595 10.393126 24 6 0 2.266423 5.349691 9.015732 25 6 0 1.326846 5.924534 8.174055 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293446 1.967004 28 6 0 1.293240 9.720935 0.652484 29 6 0 0.324966 10.502235 0.040647 30 6 0 -0.793889 10.863893 0.784487 31 6 0 -0.902681 10.436142 2.097900 32 1 0 3.987959 11.865135 6.126179 33 1 0 0.841905 12.607210 3.504368 34 1 0 0.914042 7.995909 5.326341 35 1 0 -2.211647 8.972415 4.139676 36 1 0 -2.732898 7.070637 8.958192 37 1 0 -1.018908 6.784552 10.485368 38 1 0 0.632229 5.747672 11.981603 39 1 0 3.191816 4.952204 8.612745 40 1 0 1.515712 5.973333 7.107556 41 1 0 1.958474 8.684679 2.413067 42 1 0 0.446198 10.817708 -0.989491 43 1 0 -1.583712 11.472966 0.358730 44 1 0 -0.939516 11.090531 4.826707 45 1 0 -0.259682 10.114539 6.140907 46 1 0 -0.479551 6.497710 3.633358 47 1 0 -2.255036 6.509369 3.635959 48 1 0 -1.366246 7.421431 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246169 4.793264 0.000000 5 N 5.441762 3.897764 5.612015 2.845479 0.000000 6 N 5.920258 5.198741 6.221828 3.090986 1.350321 7 N 7.628555 5.352476 5.672033 4.495771 2.192064 8 N 2.556261 5.270059 7.413332 2.768831 4.376020 9 N 9.350310 12.703095 13.162337 9.025007 10.171308 10 C 7.203498 5.864380 6.203886 4.066303 2.082285 11 C 6.599084 4.043511 5.260649 3.805899 1.346386 12 C 4.088018 3.017381 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881852 1.402940 2.499594 14 C 2.847954 3.007957 5.879387 2.439125 3.847640 15 C 3.716404 3.810745 5.599401 2.959284 5.057251 16 C 1.738193 4.230793 7.163818 2.935758 4.262553 17 C 1.715143 6.339953 9.530209 4.984415 5.918957 18 C 2.543650 6.355799 8.782929 4.081285 5.337494 19 C 8.190297 11.585780 12.261005 7.989885 9.170511 20 C 3.983503 7.641126 9.482815 4.759613 6.048882 21 C 4.700519 8.731544 10.839019 6.081964 7.041943 22 C 6.074957 9.958220 11.636895 6.969667 7.953073 23 C 6.765799 10.227047 11.220423 6.775628 8.001834 24 C 6.297189 9.318516 9.916057 5.618724 7.141989 25 C 4.981781 7.998139 8.977044 4.480368 6.117892 26 C 5.265520 2.375785 3.626384 2.357952 3.023893 27 C 6.424481 3.625302 2.348207 2.647752 3.667841 28 C 7.594247 4.079387 1.343648 4.033502 4.688286 29 C 7.840134 3.617693 2.351920 4.946947 5.164071 30 C 6.926087 2.344010 3.609401 4.797782 4.726223 31 C 5.605755 1.355196 4.068102 3.686298 3.693448 32 H 7.985871 6.939525 6.856078 4.792244 3.124366 33 H 6.789756 3.441057 5.053223 4.292443 2.136650 34 H 4.112710 4.783495 5.739079 0.977009 3.225524 35 H 2.843150 2.290314 6.229223 3.356640 4.118173 36 H 2.449579 7.250173 10.609898 6.048347 6.842603 37 H 4.424842 8.740814 11.367625 6.583224 7.290741 38 H 6.772132 10.820232 12.685215 7.990768 8.800892 39 H 7.122529 9.759219 9.755849 5.806805 7.471034 40 H 4.925248 7.378633 7.967732 3.632122 5.621607 41 H 6.562392 4.514240 2.590502 2.247863 3.777798 42 H 8.873687 4.505366 2.595797 5.991066 6.133630 43 H 7.366597 2.555099 4.509434 5.767361 5.456934 44 H 4.157035 2.315200 6.148256 3.360971 2.073204 45 H 3.491413 3.841722 6.773305 2.726986 2.042216 46 H 4.211114 4.652774 5.474002 2.623822 5.181772 47 H 3.465807 4.391632 6.574591 3.942372 5.961595 48 H 4.611164 3.471374 4.882538 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434644 6.429267 0.000000 9 N 9.178085 11.261143 7.633483 0.000000 10 C 1.321678 1.358174 5.728687 9.946108 0.000000 11 C 2.204004 1.321411 5.667072 11.340664 2.086282 12 C 2.432036 3.602659 3.376797 10.053738 3.471245 13 C 3.301943 4.417500 2.973570 10.018738 4.295438 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741659 6.939646 3.172837 10.364792 6.787843 16 C 4.703135 6.428527 1.304543 8.894709 5.976549 17 C 6.014567 8.032192 2.306601 7.760989 7.330956 18 C 5.229318 7.360717 1.378566 6.863256 6.534593 19 C 8.242608 10.384620 6.487647 1.162970 9.095865 20 C 5.618637 7.859323 2.462813 5.393771 6.839188 21 C 6.527106 8.782871 3.732501 4.832395 7.702794 22 C 7.254000 9.505546 4.877742 3.510052 8.320513 23 C 7.185685 9.394212 5.090325 2.592351 8.158649 24 C 6.367266 8.532825 4.251915 3.511816 7.342858 25 C 5.532791 7.727647 2.870872 4.834555 6.643160 26 C 4.040237 4.387080 4.430797 11.355585 4.673335 27 C 4.418621 4.497353 5.187959 11.523990 4.802096 28 C 5.508342 5.082059 6.537527 12.838382 5.656939 29 C 6.200762 5.544862 7.212197 13.928793 6.332945 30 C 5.938011 5.451346 6.692970 13.799930 6.235332 31 C 4.926535 4.892797 5.367633 12.579617 5.455478 32 H 2.100652 2.150704 6.345823 9.643926 1.081798 33 H 3.232811 2.148434 6.164831 12.287099 3.146260 34 H 3.236933 5.018439 1.923267 8.170296 4.374817 35 H 5.085780 6.138604 3.322419 10.949545 6.146259 36 H 6.882994 8.920779 3.350368 7.716595 8.183100 37 H 6.890679 9.102493 4.073078 5.635881 8.091095 38 H 8.082410 10.314752 5.836246 3.491381 9.116736 39 H 6.632126 8.682443 4.892001 3.495051 7.487217 40 H 5.126885 7.214416 2.524152 5.648955 6.214550 41 H 4.205652 4.556725 4.930910 10.716225 4.600338 42 H 7.149794 6.273221 8.285406 14.930587 7.160760 43 H 6.734099 6.123898 7.453803 14.712531 7.004743 44 H 3.259345 3.960026 4.091324 10.986365 4.117526 45 H 2.515484 4.185657 2.765598 9.230715 3.745522 46 H 5.641789 6.968398 2.991344 9.638836 6.671275 47 H 6.638334 7.928665 3.469657 10.542118 7.746927 48 H 6.090857 6.953589 4.180227 11.327956 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523073 1.504214 2.481358 17 C 7.211721 4.789068 4.819099 3.915589 4.673557 18 C 6.672455 4.387708 4.272788 3.671321 4.347497 19 C 10.377972 8.975834 8.934457 8.921990 9.263416 20 C 7.387284 5.369417 5.286383 4.934339 5.478747 21 C 8.374881 6.411897 6.531470 6.147079 6.769748 22 C 9.255022 7.492895 7.598795 7.345469 7.885330 23 C 9.259104 7.685874 7.634348 7.544825 7.934186 24 C 8.374595 6.841817 6.603048 6.599905 6.872067 25 C 7.397447 5.642496 5.347179 5.237728 5.561889 26 C 3.316195 2.517891 1.524981 2.537841 2.998737 27 C 3.735553 3.585940 2.534092 3.623080 3.665549 28 C 4.403930 4.727779 3.809470 4.770807 4.657942 29 C 4.715028 5.087899 4.353907 5.125969 5.096590 30 C 4.383797 4.399081 3.851564 4.424418 4.637555 31 C 3.688596 3.113797 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861280 3.589944 4.875656 5.919121 34 H 4.381073 2.658091 1.923804 2.480358 3.077309 35 H 4.916037 2.739052 2.169165 1.093557 2.154789 36 H 8.130257 5.747209 5.878397 4.951789 5.672671 37 H 8.615762 6.563361 6.822467 6.313261 7.047946 38 H 10.091262 8.353769 8.560452 8.276654 8.864350 39 H 8.625384 7.299651 6.944822 7.075910 7.213838 40 H 6.849635 5.155481 4.630779 4.613399 4.789701 41 H 4.018554 3.824976 2.724824 3.863038 3.818562 42 H 5.547998 6.136043 5.437770 6.176809 6.060449 43 H 5.032433 5.080067 4.700884 5.099364 5.350144 44 H 2.725448 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177689 2.730014 4.176172 46 H 6.076295 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764459 2.453140 2.424959 25 C 4.161024 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128308 8.532099 7.909044 11.868540 8.753721 29 C 6.579228 8.992131 8.556428 12.919286 9.552184 30 C 5.874459 8.221717 7.968680 12.739382 9.100331 31 C 4.532892 6.859824 6.616177 11.498362 7.771877 32 H 6.759456 7.926017 7.041816 8.887153 7.135267 33 H 5.733877 7.630303 7.224156 11.294903 8.086358 34 H 2.436317 4.187174 3.172120 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742440 2.729792 4.583559 2.162950 38 H 6.867240 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782286 4.034052 2.686794 4.593743 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643534 10.058872 9.632879 13.936942 10.622502 43 H 6.519899 8.782622 8.670868 13.633834 9.877282 44 H 3.386227 5.145635 5.014334 9.892380 6.135876 45 H 2.552524 3.923284 3.538366 8.138945 4.486237 46 H 2.767248 4.799249 4.189986 8.574624 5.085812 47 H 2.690992 4.482875 4.394823 9.432146 5.580341 48 H 3.436270 5.707382 5.404079 10.242596 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082599 9.038867 7.930658 6.719314 27 C 8.705468 9.614344 9.370981 8.149451 7.063852 28 C 10.088788 10.997927 10.730238 9.486768 8.425427 29 C 10.851020 11.859845 11.718468 10.529488 9.386769 30 C 10.333762 11.442486 11.463917 10.369442 9.137861 31 C 8.979630 10.112095 10.194820 9.152682 7.889553 32 H 7.905793 8.355906 8.091654 7.332408 6.823932 33 H 9.102253 10.066487 10.126398 9.223663 8.166964 34 H 5.112890 6.007116 5.854243 4.737406 3.545487 35 H 6.804308 8.074511 8.404142 7.546732 6.171444 36 H 2.932484 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403523 6.419216 42 H 11.928309 12.926135 12.755881 11.546294 10.425415 43 H 11.064424 12.225355 12.329759 11.281034 10.016774 44 H 7.100248 8.259307 8.573409 7.796359 6.559623 45 H 5.426215 6.528716 6.830083 6.111432 4.920051 46 H 6.442875 7.429719 7.308380 6.150469 4.920319 47 H 6.778482 7.934059 8.088423 7.122527 5.810871 48 H 7.832886 8.935622 8.935808 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645145 5.637840 6.466872 7.232476 7.238938 33 H 3.156604 3.668821 4.082589 4.086014 3.621150 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764375 4.042399 5.000503 5.057350 4.104269 36 H 7.302353 8.315329 9.603055 10.032398 9.217267 37 H 8.342478 9.148849 10.519220 11.167782 10.526098 38 H 10.060719 10.638000 12.023839 12.856388 12.392939 39 H 8.154358 8.188484 9.471597 10.606722 10.588462 40 H 5.900465 6.128599 7.467394 8.477619 8.320639 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739522 3.988560 4.927995 4.985115 4.051187 45 H 3.462573 4.491587 5.717455 6.140464 5.434901 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406268 48 H 2.666759 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495183 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435994 5.005958 4.958718 0.000000 35 H 2.832796 7.123843 4.789523 3.483054 0.000000 36 H 7.857476 8.727968 8.554359 5.229402 5.206397 37 H 9.148619 8.359639 9.279026 5.640855 6.817417 38 H 11.046505 9.108802 10.906912 7.030399 8.943289 39 H 9.448899 7.389551 9.498248 5.025222 8.085039 40 H 7.131755 6.464397 7.579268 2.761440 5.629921 41 H 3.369445 5.293515 4.221838 3.170553 4.522596 42 H 3.390731 8.017102 4.853213 6.933337 6.064454 43 H 2.136241 8.028747 4.131001 6.557885 4.576310 44 H 2.806415 5.154478 2.687444 3.641701 2.564517 45 H 4.106432 4.594263 3.791865 2.555335 3.019858 46 H 4.248283 7.414988 6.252109 2.655728 3.062789 47 H 4.428774 8.594208 6.840470 3.887190 2.514400 48 H 3.065553 7.890630 5.742569 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301534 4.959276 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811204 10.096624 7.340879 5.439270 42 H 11.095206 12.250929 13.927999 11.582119 9.495999 43 H 9.728921 11.173586 13.144603 11.552263 9.241161 44 H 6.036964 7.111132 9.066921 8.311500 6.116872 45 H 4.828999 5.526262 7.347024 6.683751 4.608256 46 H 5.810309 6.879188 8.455283 6.376662 4.040557 47 H 5.373038 6.965496 8.863760 7.540647 5.153432 48 H 6.703479 8.112981 9.925165 8.087678 5.702437 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985215 4.530350 0.000000 45 H 4.567440 7.199673 6.085389 1.772528 0.000000 46 H 3.495125 6.394538 6.057684 4.767562 4.406541 47 H 4.897051 6.874100 5.985667 4.912792 4.822184 48 H 3.556631 5.132391 4.544115 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586689697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000015 0.000004 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3064 2963. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000097 -0.000000141 -0.000000133 2 9 0.000000103 0.000000632 0.000000244 3 9 0.000000203 0.000000902 0.000000254 4 8 -0.000000094 0.000000214 -0.000000046 5 7 0.000000172 0.000000201 0.000000475 6 7 0.000000145 -0.000000445 0.000000567 7 7 -0.000000066 0.000000071 0.000000607 8 7 -0.000000026 -0.000000232 -0.000000244 9 7 -0.000000360 -0.000001318 -0.000000590 10 6 -0.000000005 -0.000000144 0.000000710 11 6 0.000000258 0.000000249 0.000000681 12 6 0.000000219 0.000000136 0.000000351 13 6 0.000000156 0.000000215 0.000000197 14 6 0.000000012 0.000000166 -0.000000057 15 6 -0.000000041 0.000000467 -0.000000306 16 6 -0.000000093 0.000000098 -0.000000232 17 6 -0.000000120 -0.000000324 -0.000000421 18 6 -0.000000172 -0.000000373 -0.000000120 19 6 -0.000000471 -0.000001078 -0.000000695 20 6 -0.000000240 -0.000000520 -0.000000405 21 6 -0.000000249 -0.000000784 -0.000000455 22 6 -0.000000274 -0.000001009 -0.000000467 23 6 -0.000000292 -0.000000956 -0.000000441 24 6 -0.000000272 -0.000000703 -0.000000484 25 6 -0.000000213 -0.000000537 -0.000000420 26 6 0.000000299 0.000000452 0.000000191 27 6 0.000000172 0.000000546 0.000000170 28 6 0.000000216 0.000000832 0.000000164 29 6 0.000000297 0.000000940 0.000000387 30 6 0.000000243 0.000000876 0.000000408 31 6 0.000000196 0.000000689 0.000000137 32 1 0.000000161 -0.000000290 0.000000745 33 1 0.000000300 0.000000296 0.000000843 34 1 -0.000000008 -0.000000002 -0.000000140 35 1 0.000000124 0.000000316 0.000000020 36 1 -0.000000182 -0.000000495 -0.000000358 37 1 -0.000000252 -0.000000826 -0.000000359 38 1 -0.000000357 -0.000001156 -0.000000486 39 1 -0.000000264 -0.000000671 -0.000000522 40 1 -0.000000159 -0.000000334 -0.000000409 41 1 0.000000109 0.000000467 0.000000122 42 1 0.000000334 0.000001135 0.000000419 43 1 0.000000312 0.000000982 0.000000448 44 1 0.000000176 0.000000117 0.000000464 45 1 0.000000030 -0.000000014 0.000000301 46 1 0.000000014 0.000000354 -0.000000377 47 1 -0.000000003 0.000000410 -0.000000467 48 1 0.000000060 0.000000589 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001318 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000061 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= -3.37D-11 DEPred=-1.18D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.23163812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 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-0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 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 0.000021 0.000004 NO Predicted change in Energy=-1.284011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977244 6.694370 2 9 0 -2.005370 10.811611 2.790469 3 9 0 2.380433 9.362865 -0.051217 4 8 0 1.084753 8.431521 4.468646 5 7 0 1.112911 11.206997 5.095350 6 7 0 2.111546 10.935089 5.962621 7 7 0 2.702777 12.624645 4.577907 8 7 0 -0.487058 7.380674 6.491407 9 7 0 3.763372 4.203129 11.978402 10 6 0 3.037989 11.809903 5.611573 11 6 0 1.483540 12.211770 4.279371 12 6 0 -0.111170 10.438705 5.109430 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363111 7.114366 3.453559 16 6 0 -1.472200 7.893351 5.806944 17 6 0 -2.182728 7.278561 8.051755 18 6 0 -0.862549 7.032622 7.771372 19 6 0 2.980396 4.686043 11.266894 20 6 0 0.125100 6.437943 8.682746 21 6 0 -0.109190 6.369114 10.064295 22 6 0 0.820806 5.793650 10.914439 23 6 0 2.016783 5.278597 10.393133 24 6 0 2.266419 5.349691 9.015738 25 6 0 1.326842 5.924530 8.174060 26 6 0 0.065212 9.648514 2.725259 27 6 0 1.182090 9.293444 1.967008 28 6 0 1.293247 9.720938 0.652489 29 6 0 0.324975 10.502244 0.040654 30 6 0 -0.793879 10.863902 0.784494 31 6 0 -0.902674 10.436146 2.097906 32 1 0 3.987989 11.865130 6.126098 33 1 0 0.841843 12.607252 3.504412 34 1 0 0.914043 7.995894 5.326336 35 1 0 -2.211644 8.972415 4.139678 36 1 0 -2.732904 7.070626 8.958189 37 1 0 -1.018914 6.784552 10.485368 38 1 0 0.632222 5.747677 11.981607 39 1 0 3.191814 4.952204 8.612754 40 1 0 1.515710 5.973327 7.107560 41 1 0 1.958475 8.684673 2.413070 42 1 0 0.446210 10.817720 -0.989482 43 1 0 -1.583700 11.472980 0.358738 44 1 0 -0.939513 11.090515 4.826732 45 1 0 -0.259655 10.114522 6.140918 46 1 0 -0.479554 6.497708 3.633352 47 1 0 -2.255040 6.509368 3.635956 48 1 0 -1.366250 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793260 0.000000 5 N 5.441773 3.897753 5.612003 2.845491 0.000000 6 N 5.920292 5.198730 6.221771 3.090974 1.350321 7 N 7.628565 5.352446 5.672028 4.495800 2.192064 8 N 2.556261 5.270061 7.413333 2.768833 4.376028 9 N 9.350309 12.703092 13.162337 9.025006 10.171309 10 C 7.203526 5.864358 6.203835 4.066310 2.082285 11 C 6.599082 4.043485 5.260672 3.805934 1.346386 12 C 4.088022 3.017388 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499594 14 C 2.847954 3.007961 5.879388 2.439124 3.847642 15 C 3.716402 3.810749 5.599404 2.959280 5.057252 16 C 1.738193 4.230797 7.163819 2.935759 4.262560 17 C 1.715142 6.339956 9.530211 4.984418 5.918968 18 C 2.543650 6.355801 8.782931 4.081288 5.337504 19 C 8.190297 11.585778 12.261006 7.989885 9.170513 20 C 3.983503 7.641126 9.482816 4.759615 6.048889 21 C 4.700519 8.731542 10.839019 6.081966 7.041950 22 C 6.074956 9.958218 11.636896 6.969669 7.953078 23 C 6.765799 10.227045 11.220424 6.775630 8.001838 24 C 6.297189 9.318516 9.916060 5.618725 7.141994 25 C 4.981781 7.998140 8.977047 4.480369 6.117898 26 C 5.265523 2.375786 3.626384 2.357951 3.023883 27 C 6.424482 3.625303 2.348207 2.647749 3.667832 28 C 7.594249 4.079387 1.343648 4.033499 4.688273 29 C 7.840137 3.617692 2.351920 4.946945 5.164055 30 C 6.926090 2.344009 3.609401 4.797781 4.726207 31 C 5.605758 1.355196 4.068102 3.686298 3.693435 32 H 7.985909 6.939502 6.856004 4.792244 3.124365 33 H 6.789737 3.441026 5.053296 4.292491 2.136650 34 H 4.112715 4.783498 5.739075 0.977009 3.225536 35 H 2.843150 2.290318 6.229223 3.356639 4.118171 36 H 2.449579 7.250176 10.609900 6.048350 6.842615 37 H 4.424841 8.740811 11.367624 6.583227 7.290747 38 H 6.772131 10.820229 12.685215 7.990769 8.800897 39 H 7.122529 9.759220 9.755853 5.806805 7.471038 40 H 4.925249 7.378637 7.967735 3.632123 5.621614 41 H 6.562392 4.514240 2.590502 2.247858 3.777793 42 H 8.873690 4.505365 2.595797 5.991064 6.133613 43 H 7.366601 2.555098 4.509434 5.767361 5.456917 44 H 4.157021 2.315212 6.148268 3.360971 2.073202 45 H 3.491430 3.841739 6.773299 2.726980 2.042217 46 H 4.211113 4.652776 5.474002 2.623815 5.181775 47 H 3.465803 4.391638 6.574595 3.942368 5.961597 48 H 4.611161 3.471378 4.882543 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434661 6.429289 0.000000 9 N 9.178095 11.261177 7.633483 0.000000 10 C 1.321678 1.358174 5.728711 9.946140 0.000000 11 C 2.204004 1.321411 5.667084 11.340681 2.086281 12 C 2.432036 3.602658 3.376789 10.053719 3.471244 13 C 3.301931 4.417506 2.973569 10.018733 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939653 3.172840 10.364800 6.787841 16 C 4.703153 6.428539 1.304543 8.894709 5.976568 17 C 6.014605 8.032210 2.306601 7.760989 7.330992 18 C 5.229348 7.360740 1.378566 6.863255 6.534627 19 C 8.242621 10.384653 6.487646 1.162970 9.095898 20 C 5.618663 7.859351 2.462813 5.393771 6.839224 21 C 6.527137 8.782896 3.732501 4.832395 7.702834 22 C 7.254027 9.505574 4.877742 3.510052 8.320552 23 C 7.185702 9.394245 5.090325 2.592351 8.158684 24 C 6.367275 8.532861 4.251915 3.511815 7.342889 25 C 5.532804 7.727680 2.870872 4.834555 6.643190 26 C 4.040207 4.387072 4.430798 11.355583 4.673309 27 C 4.418576 4.497352 5.187960 11.523990 4.802060 28 C 5.508292 5.082046 6.537529 12.838381 5.656891 29 C 6.200716 5.544834 7.212198 13.928792 6.332895 30 C 5.937976 5.451311 6.692972 13.799928 6.235288 31 C 4.926509 4.892771 5.367634 12.579614 5.455446 32 H 2.100652 2.150704 6.345852 9.643970 1.081798 33 H 3.232811 2.148434 6.164838 12.287112 3.146260 34 H 3.236934 5.018470 1.923270 8.170295 4.374834 35 H 5.085783 6.138596 3.322419 10.949544 6.146257 36 H 6.883037 8.920797 3.350368 7.716594 8.183141 37 H 6.890717 9.102514 4.073077 5.635881 8.091137 38 H 8.082440 10.314779 5.836246 3.491381 9.116778 39 H 6.632126 8.682482 4.892001 3.495051 7.487242 40 H 5.126889 7.214451 2.524153 5.648954 6.214575 41 H 4.205605 4.556740 4.930911 10.716225 4.600308 42 H 7.149746 6.273189 8.285408 14.930586 7.160704 43 H 6.734068 6.123855 7.453805 14.712528 7.004698 44 H 3.259350 3.960018 4.091305 10.986337 4.117526 45 H 2.515495 4.185657 2.765589 9.230685 3.745528 46 H 5.641777 6.968412 2.991348 9.638847 6.671274 47 H 6.638332 7.928671 3.469659 10.542126 7.746928 48 H 6.090842 6.953591 4.180230 11.327964 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673558 18 C 6.672465 4.387700 4.272788 3.671321 4.347500 19 C 10.377988 8.975817 8.934452 8.921990 9.263424 20 C 7.387296 5.369405 5.286381 4.934339 5.478752 21 C 8.374888 6.411884 6.531467 6.147078 6.769752 22 C 9.255031 7.492880 7.598791 7.345469 7.885335 23 C 9.259120 7.685858 7.634344 7.544825 7.934193 24 C 8.374617 6.841802 6.603044 6.599906 6.872075 25 C 7.397468 5.642483 5.347177 5.237729 5.561896 26 C 3.316202 2.517892 1.524982 2.537842 2.998740 27 C 3.735575 3.585939 2.534092 3.623081 3.665551 28 C 4.403945 4.727780 3.809470 4.770808 4.657945 29 C 4.715027 5.087902 4.353908 5.125971 5.096594 30 C 4.383783 4.399085 3.851566 4.424420 4.637559 31 C 3.688584 3.113801 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221272 6.632457 7.638488 33 H 1.081084 2.861278 3.589966 4.875660 5.919139 34 H 4.381104 2.658089 1.923804 2.480358 3.077307 35 H 4.916027 2.739054 2.169165 1.093557 2.154789 36 H 8.130258 5.747207 5.878398 4.951789 5.672671 37 H 8.615763 6.563349 6.822464 6.313259 7.047949 38 H 10.091267 8.353754 8.560448 8.276653 8.864355 39 H 8.625410 7.299636 6.944819 7.075911 7.213846 40 H 6.849661 5.155470 4.630777 4.613401 4.789708 41 H 4.018589 3.824973 2.724822 3.863038 3.818562 42 H 5.547995 6.136046 5.437770 6.176812 6.060453 43 H 5.032409 5.080072 4.700886 5.099368 5.350149 44 H 2.725436 1.091295 2.189206 2.816845 4.227860 45 H 3.301898 1.091380 2.177689 2.730022 4.176177 46 H 6.076314 4.224449 2.785716 2.169520 1.092367 47 H 6.848967 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299707 6.767792 27 C 4.873462 7.239192 6.556105 10.533278 7.373755 28 C 6.128310 8.532101 7.909045 11.868540 8.753722 29 C 6.579230 8.992132 8.556430 12.919285 9.552185 30 C 5.874462 8.221719 7.968682 12.739380 9.100331 31 C 4.532895 6.859825 6.616178 11.498360 7.771877 32 H 6.759479 7.926066 7.041860 8.887200 7.135315 33 H 5.733874 7.630289 7.224154 11.294915 8.086361 34 H 2.436320 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940126 37 H 4.829343 2.742440 2.729791 4.583559 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782288 4.034052 2.686795 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768499 6.907815 42 H 7.643537 10.058874 9.632881 13.936941 10.622503 43 H 6.519902 8.782624 8.670870 13.633831 9.877282 44 H 3.386212 5.145615 5.014313 9.892353 6.135852 45 H 2.552529 3.923288 3.538358 8.138917 4.486219 46 H 2.767250 4.799252 4.189992 8.574635 5.085820 47 H 2.690992 4.482875 4.394826 9.432154 5.580346 48 H 3.436270 5.707382 5.404082 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930658 6.719315 27 C 8.705467 9.614344 9.370981 8.149452 7.063854 28 C 10.088788 10.997927 10.730239 9.486770 8.425430 29 C 10.851019 11.859844 11.718468 10.529489 9.386771 30 C 10.333761 11.442484 11.463916 10.369442 9.137862 31 C 8.979628 10.112092 10.194819 9.152682 7.889554 32 H 7.905850 8.355963 8.091702 7.332447 6.823970 33 H 9.102246 10.066485 10.126408 9.223683 8.166982 34 H 5.112892 6.007118 5.854243 4.737405 3.545487 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275410 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676760 7.403524 6.419217 42 H 11.928309 12.926134 12.755881 11.546296 10.425417 43 H 11.064422 12.225353 12.329757 11.281034 10.016775 44 H 7.100220 8.259279 8.573383 7.796335 6.559601 45 H 5.426196 6.528694 6.830057 6.111405 4.920028 46 H 6.442882 7.429728 7.308390 6.150480 4.920328 47 H 6.778486 7.934065 8.088430 7.122535 5.810877 48 H 7.832890 8.935627 8.935815 7.822520 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645110 5.637790 6.466807 7.232410 7.238885 33 H 3.156638 3.668882 4.082651 4.086053 3.621161 34 H 3.196446 3.611173 4.996441 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104271 36 H 7.302354 8.315330 9.603057 10.032400 9.217269 37 H 8.342476 9.148848 10.519218 11.167780 10.526095 38 H 10.060716 10.637999 12.023838 12.856386 12.392936 39 H 8.154359 8.188486 9.471599 10.606724 10.588464 40 H 5.900467 6.128602 7.467397 8.477623 8.320642 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988569 4.928008 4.985131 4.051203 45 H 3.462575 4.491583 5.717453 6.140467 5.434909 46 H 3.324001 3.654300 4.734720 5.439766 5.222877 47 H 4.008389 4.727613 5.639645 5.960346 5.406273 48 H 2.666762 3.192209 3.928299 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495146 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005971 4.958754 0.000000 35 H 2.832798 7.123842 4.789508 3.483055 0.000000 36 H 7.857477 8.728024 8.554340 5.229407 5.206396 37 H 9.148616 8.359700 9.279008 5.640858 6.817414 38 H 11.046502 9.108863 10.906904 7.030401 8.943286 39 H 9.448899 7.389580 9.498278 5.025220 8.085040 40 H 7.131758 6.464424 7.579296 2.761438 5.629922 41 H 3.369445 5.293469 4.221909 3.170548 4.522595 42 H 3.390731 8.017029 4.853250 6.933335 6.064456 43 H 2.136240 8.028695 4.130992 6.557886 4.576313 44 H 2.806429 5.154480 2.687425 3.641696 2.564510 45 H 4.106441 4.594272 3.791855 2.555327 3.019873 46 H 4.248285 7.414981 6.252139 2.655724 3.062789 47 H 4.428779 8.594208 6.840481 3.887188 2.514402 48 H 3.065557 7.890613 5.742592 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811203 10.096623 7.340881 5.439272 42 H 11.095208 12.250927 13.927997 11.582122 9.496003 43 H 9.728923 11.173583 13.144599 11.552265 9.241164 44 H 6.036944 7.111103 9.066891 8.311479 6.116855 45 H 4.829004 5.526249 7.347002 6.683722 4.608234 46 H 5.810311 6.879194 8.455292 6.376674 4.040566 47 H 5.373038 6.965499 8.863766 7.540656 5.153438 48 H 6.703479 8.112983 9.925170 8.087688 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985231 4.530366 0.000000 45 H 4.567430 7.199676 6.085400 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874106 5.985674 4.912786 4.822191 48 H 3.556634 5.132397 4.544120 4.416970 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583974147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000014 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 726. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000016 -0.000000297 2 9 0.000000295 0.000000495 0.000000406 3 9 0.000000268 0.000000873 0.000000188 4 8 0.000000171 0.000000068 0.000000073 5 7 0.000000044 -0.000000134 0.000000505 6 7 0.000000030 0.000000137 0.000000432 7 7 0.000000466 0.000000040 0.000001024 8 7 -0.000000140 -0.000000062 -0.000000212 9 7 -0.000000471 -0.000001268 -0.000000690 10 6 0.000000285 -0.000000132 0.000000633 11 6 0.000000152 0.000000072 0.000000713 12 6 -0.000000039 0.000000004 0.000000278 13 6 -0.000000008 0.000000273 0.000000013 14 6 0.000000057 0.000000361 -0.000000133 15 6 0.000000071 0.000000382 -0.000000314 16 6 0.000000006 -0.000000076 -0.000000124 17 6 -0.000000165 -0.000000385 -0.000000211 18 6 -0.000000121 -0.000000349 -0.000000482 19 6 -0.000000251 -0.000001201 -0.000000454 20 6 -0.000000165 -0.000000599 -0.000000347 21 6 -0.000000262 -0.000000804 -0.000000349 22 6 -0.000000355 -0.000000952 -0.000000459 23 6 -0.000000342 -0.000000922 -0.000000587 24 6 -0.000000249 -0.000000713 -0.000000513 25 6 -0.000000205 -0.000000501 -0.000000422 26 6 -0.000000028 0.000000542 0.000000186 27 6 0.000000155 0.000000617 0.000000155 28 6 0.000000227 0.000000789 0.000000332 29 6 0.000000262 0.000000974 0.000000308 30 6 0.000000295 0.000000867 0.000000333 31 6 0.000000190 0.000000603 0.000000461 32 1 0.000000067 -0.000000248 0.000000700 33 1 0.000000176 0.000000352 0.000000637 34 1 -0.000000030 -0.000000000 0.000000007 35 1 0.000000006 0.000000368 -0.000000050 36 1 -0.000000190 -0.000000486 -0.000000377 37 1 -0.000000254 -0.000000837 -0.000000353 38 1 -0.000000343 -0.000001173 -0.000000470 39 1 -0.000000260 -0.000000681 -0.000000531 40 1 -0.000000171 -0.000000348 -0.000000405 41 1 0.000000122 0.000000477 0.000000050 42 1 0.000000323 0.000001134 0.000000400 43 1 0.000000301 0.000000978 0.000000456 44 1 0.000000075 0.000000218 0.000000343 45 1 0.000000052 -0.000000182 0.000000218 46 1 -0.000000051 0.000000360 -0.000000397 47 1 -0.000000034 0.000000449 -0.000000430 48 1 0.000000070 0.000000633 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000066 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= 1.73D-11 DEPred=-1.28D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-5.03262797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 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-0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.424954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977254 6.694373 2 9 0 -2.005378 10.811604 2.790463 3 9 0 2.380426 9.362863 -0.051223 4 8 0 1.084754 8.431537 4.468650 5 7 0 1.112906 11.207000 5.095357 6 7 0 2.111510 10.935109 5.962670 7 7 0 2.702804 12.624616 4.577926 8 7 0 -0.487055 7.380681 6.491406 9 7 0 3.763376 4.203118 11.978391 10 6 0 3.037974 11.809902 5.611627 11 6 0 1.483573 12.211744 4.279361 12 6 0 -0.111182 10.438718 5.109420 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350909 8.340590 4.375885 15 6 0 -1.363107 7.114366 3.453562 16 6 0 -1.472198 7.893357 5.806945 17 6 0 -2.182722 7.278570 8.051757 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980401 4.686035 11.266885 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109183 6.369117 10.064293 22 6 0 0.820813 5.793649 10.914434 23 6 0 2.016788 5.278594 10.393126 24 6 0 2.266422 5.349689 9.015731 25 6 0 1.326845 5.924532 8.174055 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293446 1.967004 28 6 0 1.293240 9.720935 0.652483 29 6 0 0.324965 10.502235 0.040647 30 6 0 -0.793889 10.863892 0.784487 31 6 0 -0.902682 10.436141 2.097900 32 1 0 3.987957 11.865135 6.126183 33 1 0 0.841907 12.607209 3.504367 34 1 0 0.914042 7.995910 5.326341 35 1 0 -2.211647 8.972414 4.139675 36 1 0 -2.732897 7.070638 8.958193 37 1 0 -1.018906 6.784557 10.485368 38 1 0 0.632231 5.747675 11.981603 39 1 0 3.191814 4.952200 8.612744 40 1 0 1.515710 5.973329 7.107555 41 1 0 1.958474 8.684680 2.413067 42 1 0 0.446197 10.817707 -0.989492 43 1 0 -1.583713 11.472965 0.358729 44 1 0 -0.939516 11.090531 4.826705 45 1 0 -0.259684 10.114540 6.140907 46 1 0 -0.479550 6.497710 3.633358 47 1 0 -2.255035 6.509368 3.635959 48 1 0 -1.366245 7.421431 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246168 4.793265 0.000000 5 N 5.441760 3.897764 5.612016 2.845479 0.000000 6 N 5.920255 5.198741 6.221831 3.090986 1.350321 7 N 7.628554 5.352478 5.672034 4.495770 2.192064 8 N 2.556261 5.270059 7.413332 2.768831 4.376020 9 N 9.350310 12.703095 13.162337 9.025007 10.171308 10 C 7.203496 5.864381 6.203889 4.066303 2.082285 11 C 6.599083 4.043512 5.260648 3.805898 1.346386 12 C 4.088018 3.017380 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881853 1.402940 2.499594 14 C 2.847954 3.007956 5.879387 2.439125 3.847640 15 C 3.716404 3.810745 5.599401 2.959284 5.057251 16 C 1.738193 4.230792 7.163818 2.935758 4.262552 17 C 1.715143 6.339952 9.530209 4.984415 5.918955 18 C 2.543650 6.355798 8.782929 4.081285 5.337494 19 C 8.190297 11.585780 12.261006 7.989885 9.170511 20 C 3.983503 7.641126 9.482815 4.759613 6.048881 21 C 4.700519 8.731542 10.839019 6.081963 7.041941 22 C 6.074957 9.958219 11.636895 6.969666 7.953072 23 C 6.765799 10.227047 11.220423 6.775629 8.001834 24 C 6.297189 9.318517 9.916059 5.618725 7.141991 25 C 4.981781 7.998139 8.977045 4.480369 6.117893 26 C 5.265520 2.375785 3.626384 2.357952 3.023893 27 C 6.424480 3.625302 2.348207 2.647753 3.667842 28 C 7.594247 4.079387 1.343648 4.033503 4.688287 29 C 7.840134 3.617693 2.351920 4.946947 5.164072 30 C 6.926086 2.344010 3.609401 4.797782 4.726224 31 C 5.605754 1.355196 4.068102 3.686298 3.693449 32 H 7.985869 6.939526 6.856082 4.792244 3.124366 33 H 6.789757 3.441059 5.053220 4.292442 2.136650 34 H 4.112710 4.783494 5.739080 0.977009 3.225523 35 H 2.843150 2.290314 6.229222 3.356640 4.118173 36 H 2.449580 7.250172 10.609898 6.048347 6.842602 37 H 4.424842 8.740812 11.367624 6.583223 7.290738 38 H 6.772132 10.820231 12.685215 7.990767 8.800890 39 H 7.122529 9.759220 9.755851 5.806807 7.471037 40 H 4.925248 7.378634 7.967733 3.632124 5.621610 41 H 6.562392 4.514240 2.590502 2.247863 3.777799 42 H 8.873686 4.505366 2.595797 5.991066 6.133631 43 H 7.366597 2.555099 4.509434 5.767361 5.456934 44 H 4.157035 2.315198 6.148255 3.360971 2.073204 45 H 3.491411 3.841720 6.773305 2.726986 2.042216 46 H 4.211114 4.652774 5.474002 2.623822 5.181772 47 H 3.465807 4.391631 6.574591 3.942372 5.961595 48 H 4.611164 3.471374 4.882537 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434643 6.429267 0.000000 9 N 9.178086 11.261142 7.633483 0.000000 10 C 1.321678 1.358174 5.728686 9.946108 0.000000 11 C 2.204004 1.321411 5.667072 11.340664 2.086282 12 C 2.432036 3.602659 3.376797 10.053739 3.471245 13 C 3.301944 4.417500 2.973570 10.018739 4.295438 14 C 4.608444 5.901380 2.478528 10.053491 5.729353 15 C 5.741660 6.939646 3.172836 10.364792 6.787843 16 C 4.703134 6.428526 1.304543 8.894709 5.976548 17 C 6.014565 8.032190 2.306601 7.760989 7.330953 18 C 5.229316 7.360716 1.378566 6.863256 6.534592 19 C 8.242608 10.384619 6.487647 1.162970 9.095864 20 C 5.618636 7.859322 2.462813 5.393771 6.839186 21 C 6.527102 8.782868 3.732501 4.832395 7.702790 22 C 7.253997 9.505543 4.877742 3.510052 8.320509 23 C 7.185685 9.394211 5.090325 2.592351 8.158648 24 C 6.367268 8.532826 4.251915 3.511816 7.342859 25 C 5.532793 7.727647 2.870872 4.834555 6.643161 26 C 4.040239 4.387081 4.430797 11.355586 4.673337 27 C 4.418623 4.497353 5.187959 11.523991 4.802098 28 C 5.508345 5.082060 6.537527 12.838382 5.656942 29 C 6.200765 5.544864 7.212197 13.928793 6.332948 30 C 5.938013 5.451348 6.692970 13.799930 6.235335 31 C 4.926537 4.892799 5.367633 12.579617 5.455480 32 H 2.100653 2.150704 6.345822 9.643925 1.081798 33 H 3.232810 2.148434 6.164831 12.287099 3.146260 34 H 3.236932 5.018437 1.923267 8.170296 4.374816 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882991 8.920777 3.350368 7.716595 8.183098 37 H 6.890674 9.102489 4.073078 5.635881 8.091089 38 H 8.082406 10.314748 5.836246 3.491381 9.116732 39 H 6.632130 8.682446 4.892001 3.495051 7.487220 40 H 5.126889 7.214418 2.524152 5.648955 6.214553 41 H 4.205655 4.556725 4.930910 10.716225 4.600340 42 H 7.149797 6.273223 8.285406 14.930587 7.160763 43 H 6.734101 6.123900 7.453803 14.712531 7.004745 44 H 3.259345 3.960026 4.091325 10.986367 4.117526 45 H 2.515484 4.185657 2.765599 9.230717 3.745522 46 H 5.641789 6.968397 2.991343 9.638836 6.671275 47 H 6.638334 7.928665 3.469657 10.542117 7.746927 48 H 6.090858 6.953590 4.180226 11.327955 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672455 4.387708 4.272788 3.671321 4.347497 19 C 10.377971 8.975835 8.934457 8.921990 9.263416 20 C 7.387283 5.369417 5.286383 4.934339 5.478747 21 C 8.374879 6.411897 6.531469 6.147078 6.769748 22 C 9.255020 7.492895 7.598795 7.345469 7.885330 23 C 9.259104 7.685875 7.634348 7.544825 7.934185 24 C 8.374597 6.841819 6.603049 6.599905 6.872066 25 C 7.397448 5.642498 5.347180 5.237728 5.561888 26 C 3.316195 2.517891 1.524981 2.537841 2.998737 27 C 3.735553 3.585940 2.534092 3.623080 3.665549 28 C 4.403930 4.727779 3.809470 4.770806 4.657941 29 C 4.715028 5.087899 4.353907 5.125968 5.096590 30 C 4.383798 4.399080 3.851564 4.424417 4.637555 31 C 3.688597 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221281 6.632455 7.638494 33 H 1.081084 2.861280 3.589943 4.875656 5.919120 34 H 4.381072 2.658091 1.923805 2.480358 3.077309 35 H 4.916037 2.739051 2.169165 1.093557 2.154789 36 H 8.130257 5.747209 5.878397 4.951789 5.672671 37 H 8.615759 6.563359 6.822466 6.313260 7.047947 38 H 10.091259 8.353769 8.560451 8.276654 8.864350 39 H 8.625386 7.299654 6.944823 7.075910 7.213836 40 H 6.849638 5.155484 4.630780 4.613399 4.789699 41 H 4.018553 3.824976 2.724824 3.863039 3.818562 42 H 5.547999 6.136043 5.437770 6.176809 6.060449 43 H 5.032434 5.080066 4.700884 5.099364 5.350144 44 H 2.725448 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177689 2.730013 4.176172 46 H 6.076295 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712428 3.515193 2.172167 1.093082 48 H 5.880666 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161024 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533279 7.373754 28 C 6.128308 8.532099 7.909044 11.868541 8.753721 29 C 6.579227 8.992130 8.556428 12.919286 9.552184 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771877 32 H 6.759455 7.926014 7.041813 8.887152 7.135265 33 H 5.733877 7.630304 7.224156 11.294903 8.086358 34 H 2.436317 4.187173 3.172120 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583559 2.162950 38 H 6.867240 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890205 7.135929 6.276850 9.768500 6.907814 42 H 7.643534 10.058871 9.632879 13.936942 10.622502 43 H 6.519899 8.782622 8.670868 13.633834 9.877281 44 H 3.386228 5.145636 5.014335 9.892382 6.135877 45 H 2.552523 3.923283 3.538366 8.138947 4.486238 46 H 2.767248 4.799250 4.189986 8.574623 5.085812 47 H 2.690992 4.482876 4.394823 9.432145 5.580341 48 H 3.436270 5.707382 5.404079 10.242596 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038867 7.930659 6.719315 27 C 8.705468 9.614344 9.370981 8.149452 7.063853 28 C 10.088787 10.997927 10.730239 9.486769 8.425428 29 C 10.851020 11.859844 11.718469 10.529489 9.386770 30 C 10.333762 11.442486 11.463918 10.369442 9.137861 31 C 8.979629 10.112094 10.194820 9.152683 7.889554 32 H 7.905788 8.355902 8.091652 7.332409 6.823933 33 H 9.102252 10.066486 10.126398 9.223664 8.166965 34 H 5.112889 6.007115 5.854243 4.737406 3.545488 35 H 6.804307 8.074511 8.404142 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403524 6.419217 42 H 11.928309 12.926135 12.755881 11.546295 10.425415 43 H 11.064423 12.225355 12.329759 11.281035 10.016774 44 H 7.100248 8.259308 8.573411 7.796361 6.559625 45 H 5.426214 6.528717 6.830085 6.111435 4.920054 46 H 6.442875 7.429719 7.308379 6.150468 4.920317 47 H 6.778482 7.934059 8.088422 7.122526 5.810870 48 H 7.832886 8.935622 8.935807 7.822511 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645146 5.637842 6.466876 7.232480 7.238941 33 H 3.156603 3.668818 4.082587 4.086013 3.621150 34 H 3.196447 3.611176 4.996444 5.879391 5.636559 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603055 10.032398 9.217267 37 H 8.342477 9.148848 10.519219 11.167781 10.526097 38 H 10.060718 10.637999 12.023838 12.856387 12.392938 39 H 8.154359 8.188485 9.471598 10.606723 10.588464 40 H 5.900466 6.128601 7.467395 8.477621 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988559 4.927994 4.985114 4.051186 45 H 3.462573 4.491587 5.717455 6.140464 5.434900 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406267 48 H 2.666758 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495185 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005957 4.958716 0.000000 35 H 2.832796 7.123843 4.789524 3.483054 0.000000 36 H 7.857475 8.727965 8.554359 5.229401 5.206397 37 H 9.148617 8.359632 9.279024 5.640853 6.817417 38 H 11.046504 9.108796 10.906911 7.030398 8.943289 39 H 9.448900 7.389554 9.498250 5.025223 8.085039 40 H 7.131757 6.464401 7.579270 2.761442 5.629921 41 H 3.369445 5.293518 4.221835 3.170553 4.522596 42 H 3.390731 8.017106 4.853212 6.933337 6.064453 43 H 2.136241 8.028750 4.131002 6.557885 4.576309 44 H 2.806414 5.154478 2.687445 3.641702 2.564517 45 H 4.106431 4.594263 3.791865 2.555336 3.019857 46 H 4.248283 7.414988 6.252108 2.655728 3.062789 47 H 4.428773 8.594208 6.840470 3.887190 2.514400 48 H 3.065552 7.890631 5.742568 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313412 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811203 10.096623 7.340881 5.439272 42 H 11.095206 12.250928 13.927998 11.582121 9.496000 43 H 9.728920 11.173585 13.144602 11.552264 9.241162 44 H 6.036965 7.111131 9.066921 8.311504 6.116875 45 H 4.828999 5.526261 7.347024 6.683755 4.608260 46 H 5.810309 6.879188 8.455283 6.376661 4.040555 47 H 5.373039 6.965497 8.863761 7.540645 5.153429 48 H 6.703479 8.112981 9.925165 8.087677 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985214 4.530348 0.000000 45 H 4.567440 7.199673 6.085388 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767563 4.406541 47 H 4.897051 6.874099 5.985667 4.912792 4.822183 48 H 3.556631 5.132391 4.544115 4.416969 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586760171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000014 0.000005 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2873 885. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2970 2793. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000093 -0.000000155 -0.000000124 2 9 0.000000071 0.000000651 0.000000224 3 9 0.000000193 0.000000906 0.000000264 4 8 -0.000000120 0.000000230 -0.000000058 5 7 0.000000196 0.000000216 0.000000498 6 7 0.000000146 -0.000000495 0.000000564 7 7 -0.000000089 0.000000066 0.000000582 8 7 -0.000000011 -0.000000243 -0.000000252 9 7 -0.000000353 -0.000001322 -0.000000583 10 6 -0.000000040 -0.000000133 0.000000717 11 6 0.000000264 0.000000266 0.000000662 12 6 0.000000233 0.000000167 0.000000372 13 6 0.000000165 0.000000198 0.000000208 14 6 0.000000004 0.000000151 -0.000000050 15 6 -0.000000051 0.000000473 -0.000000307 16 6 -0.000000108 0.000000119 -0.000000238 17 6 -0.000000125 -0.000000317 -0.000000419 18 6 -0.000000179 -0.000000371 -0.000000113 19 6 -0.000000499 -0.000001062 -0.000000723 20 6 -0.000000243 -0.000000518 -0.000000413 21 6 -0.000000249 -0.000000788 -0.000000442 22 6 -0.000000268 -0.000001015 -0.000000467 23 6 -0.000000277 -0.000000964 -0.000000431 24 6 -0.000000268 -0.000000704 -0.000000466 25 6 -0.000000208 -0.000000537 -0.000000426 26 6 0.000000334 0.000000441 0.000000193 27 6 0.000000160 0.000000543 0.000000180 28 6 0.000000222 0.000000834 0.000000142 29 6 0.000000293 0.000000936 0.000000400 30 6 0.000000237 0.000000877 0.000000416 31 6 0.000000221 0.000000692 0.000000099 32 1 0.000000162 -0.000000293 0.000000748 33 1 0.000000306 0.000000294 0.000000850 34 1 -0.000000003 0.000000001 -0.000000162 35 1 0.000000134 0.000000305 0.000000030 36 1 -0.000000185 -0.000000493 -0.000000361 37 1 -0.000000252 -0.000000828 -0.000000359 38 1 -0.000000360 -0.000001155 -0.000000490 39 1 -0.000000264 -0.000000669 -0.000000524 40 1 -0.000000157 -0.000000333 -0.000000409 41 1 0.000000112 0.000000462 0.000000131 42 1 0.000000334 0.000001135 0.000000421 43 1 0.000000313 0.000000983 0.000000446 44 1 0.000000191 0.000000107 0.000000482 45 1 0.000000031 -0.000000004 0.000000306 46 1 0.000000019 0.000000352 -0.000000375 47 1 0.000000001 0.000000408 -0.000000471 48 1 0.000000059 0.000000584 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001322 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000074 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= 2.23D-11 DEPred=-1.42D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.06059727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 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0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.612545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977244 6.694370 2 9 0 -2.005370 10.811612 2.790469 3 9 0 2.380433 9.362865 -0.051216 4 8 0 1.084753 8.431520 4.468645 5 7 0 1.112911 11.206997 5.095349 6 7 0 2.111548 10.935089 5.962618 7 7 0 2.702776 12.624646 4.577905 8 7 0 -0.487058 7.380674 6.491407 9 7 0 3.763373 4.203130 11.978402 10 6 0 3.037990 11.809903 5.611569 11 6 0 1.483539 12.211771 4.279371 12 6 0 -0.111169 10.438705 5.109430 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363112 7.114366 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182728 7.278560 8.051755 18 6 0 -0.862549 7.032621 7.771373 19 6 0 2.980396 4.686043 11.266895 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109191 6.369113 10.064295 22 6 0 0.820805 5.793648 10.914439 23 6 0 2.016783 5.278598 10.393133 24 6 0 2.266420 5.349692 9.015739 25 6 0 1.326843 5.924532 8.174060 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182090 9.293444 1.967008 28 6 0 1.293247 9.720938 0.652489 29 6 0 0.324976 10.502244 0.040655 30 6 0 -0.793878 10.863902 0.784495 31 6 0 -0.902674 10.436147 2.097906 32 1 0 3.987992 11.865130 6.126093 33 1 0 0.841840 12.607254 3.504413 34 1 0 0.914043 7.995893 5.326336 35 1 0 -2.211644 8.972415 4.139679 36 1 0 -2.732904 7.070626 8.958189 37 1 0 -1.018916 6.784549 10.485368 38 1 0 0.632220 5.747674 11.981607 39 1 0 3.191815 4.952207 8.612755 40 1 0 1.515711 5.973330 7.107561 41 1 0 1.958475 8.684673 2.413070 42 1 0 0.446212 10.817720 -0.989482 43 1 0 -1.583699 11.472980 0.358739 44 1 0 -0.939513 11.090514 4.826734 45 1 0 -0.259653 10.114522 6.140918 46 1 0 -0.479555 6.497708 3.633352 47 1 0 -2.255040 6.509368 3.635956 48 1 0 -1.366251 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793260 0.000000 5 N 5.441774 3.897753 5.612002 2.845492 0.000000 6 N 5.920294 5.198730 6.221767 3.090973 1.350321 7 N 7.628566 5.352444 5.672026 4.495802 2.192064 8 N 2.556261 5.270062 7.413333 2.768833 4.376029 9 N 9.350309 12.703092 13.162337 9.025006 10.171309 10 C 7.203528 5.864356 6.203831 4.066311 2.082285 11 C 6.599082 4.043483 5.260672 3.805936 1.346386 12 C 4.088023 3.017389 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499594 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716402 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230797 7.163819 2.935760 4.262561 17 C 1.715142 6.339957 9.530211 4.984419 5.918969 18 C 2.543650 6.355802 8.782930 4.081288 5.337505 19 C 8.190297 11.585778 12.261005 7.989885 9.170514 20 C 3.983503 7.641127 9.482816 4.759615 6.048890 21 C 4.700518 8.731543 10.839020 6.081967 7.041952 22 C 6.074956 9.958219 11.636896 6.969670 7.953080 23 C 6.765799 10.227046 11.220424 6.775630 8.001839 24 C 6.297189 9.318516 9.916059 5.618724 7.141993 25 C 4.981781 7.998140 8.977046 4.480368 6.117897 26 C 5.265523 2.375786 3.626384 2.357951 3.023883 27 C 6.424483 3.625303 2.348207 2.647749 3.667832 28 C 7.594249 4.079387 1.343648 4.033499 4.688272 29 C 7.840138 3.617692 2.351920 4.946944 5.164054 30 C 6.926091 2.344009 3.609401 4.797781 4.726206 31 C 5.605759 1.355196 4.068102 3.686298 3.693434 32 H 7.985912 6.939500 6.855999 4.792244 3.124365 33 H 6.789736 3.441024 5.053299 4.292493 2.136650 34 H 4.112715 4.783499 5.739075 0.977009 3.225537 35 H 2.843151 2.290319 6.229224 3.356639 4.118171 36 H 2.449579 7.250177 10.609900 6.048351 6.842616 37 H 4.424841 8.740812 11.367625 6.583228 7.290750 38 H 6.772131 10.820230 12.685215 7.990770 8.800899 39 H 7.122529 9.759220 9.755851 5.806804 7.471036 40 H 4.925249 7.378636 7.967734 3.632121 5.621612 41 H 6.562392 4.514240 2.590502 2.247858 3.777793 42 H 8.873690 4.505365 2.595797 5.991063 6.133612 43 H 7.366602 2.555098 4.509434 5.767360 5.456916 44 H 4.157020 2.315213 6.148269 3.360971 2.073202 45 H 3.491431 3.841741 6.773299 2.726980 2.042217 46 H 4.211113 4.652777 5.474002 2.623815 5.181775 47 H 3.465803 4.391638 6.574595 3.942367 5.961598 48 H 4.611161 3.471378 4.882543 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434663 6.429290 0.000000 9 N 9.178096 11.261179 7.633483 0.000000 10 C 1.321678 1.358174 5.728713 9.946142 0.000000 11 C 2.204004 1.321411 5.667085 11.340682 2.086281 12 C 2.432036 3.602658 3.376789 10.053718 3.471244 13 C 3.301931 4.417507 2.973569 10.018733 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729355 15 C 5.741651 6.939653 3.172840 10.364800 6.787841 16 C 4.703154 6.428539 1.304543 8.894709 5.976569 17 C 6.014608 8.032211 2.306601 7.760989 7.330995 18 C 5.229350 7.360742 1.378566 6.863255 6.534630 19 C 8.242622 10.384655 6.487646 1.162970 9.095901 20 C 5.618665 7.859353 2.462813 5.393771 6.839226 21 C 6.527141 8.782900 3.732501 4.832395 7.702839 22 C 7.254030 9.505578 4.877742 3.510052 8.320557 23 C 7.185703 9.394247 5.090325 2.592351 8.158687 24 C 6.367274 8.532861 4.251915 3.511815 7.342889 25 C 5.532804 7.727681 2.870872 4.834555 6.643191 26 C 4.040205 4.387071 4.430798 11.355582 4.673307 27 C 4.418573 4.497352 5.187960 11.523989 4.802058 28 C 5.508289 5.082045 6.537529 12.838381 5.656888 29 C 6.200713 5.544832 7.212198 13.928791 6.332891 30 C 5.937974 5.451309 6.692972 13.799927 6.235285 31 C 4.926507 4.892769 5.367635 12.579614 5.455444 32 H 2.100652 2.150704 6.345854 9.643973 1.081798 33 H 3.232811 2.148434 6.164839 12.287113 3.146260 34 H 3.236934 5.018472 1.923270 8.170295 4.374835 35 H 5.085783 6.138596 3.322419 10.949543 6.146256 36 H 6.883040 8.920798 3.350368 7.716594 8.183144 37 H 6.890722 9.102518 4.073077 5.635881 8.091143 38 H 8.082444 10.314783 5.836246 3.491381 9.116783 39 H 6.632124 8.682481 4.892001 3.495051 7.487241 40 H 5.126887 7.214450 2.524153 5.648954 6.214573 41 H 4.205602 4.556740 4.930910 10.716224 4.600306 42 H 7.149743 6.273186 8.285408 14.930586 7.160700 43 H 6.734066 6.123852 7.453806 14.712528 7.004695 44 H 3.259350 3.960018 4.091304 10.986335 4.117526 45 H 2.515495 4.185656 2.765588 9.230683 3.745529 46 H 5.641777 6.968413 2.991349 9.638848 6.671273 47 H 6.638332 7.928671 3.469659 10.542127 7.746928 48 H 6.090841 6.953591 4.180230 11.327965 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673557 18 C 6.672466 4.387700 4.272788 3.671321 4.347500 19 C 10.377989 8.975815 8.934452 8.921990 9.263424 20 C 7.387297 5.369405 5.286381 4.934339 5.478752 21 C 8.374890 6.411885 6.531467 6.147078 6.769752 22 C 9.255033 7.492880 7.598791 7.345469 7.885335 23 C 9.259121 7.685857 7.634344 7.544826 7.934193 24 C 8.374617 6.841800 6.603044 6.599906 6.872075 25 C 7.397468 5.642481 5.347176 5.237729 5.561896 26 C 3.316202 2.517893 1.524982 2.537842 2.998740 27 C 3.735576 3.585939 2.534092 3.623081 3.665551 28 C 4.403945 4.727780 3.809470 4.770809 4.657945 29 C 4.715026 5.087902 4.353908 5.125971 5.096594 30 C 4.383781 4.399086 3.851566 4.424421 4.637559 31 C 3.688582 3.113802 2.564738 3.127536 3.617185 32 H 3.130946 4.457736 5.221271 6.632457 7.638488 33 H 1.081084 2.861278 3.589967 4.875660 5.919140 34 H 4.381106 2.658089 1.923804 2.480358 3.077307 35 H 4.916027 2.739054 2.169165 1.093557 2.154789 36 H 8.130259 5.747207 5.878398 4.951789 5.672671 37 H 8.615765 6.563350 6.822465 6.313259 7.047949 38 H 10.091270 8.353754 8.560448 8.276653 8.864355 39 H 8.625410 7.299633 6.944818 7.075911 7.213847 40 H 6.849660 5.155467 4.630776 4.613401 4.789709 41 H 4.018590 3.824972 2.724822 3.863038 3.818562 42 H 5.547994 6.136046 5.437770 6.176812 6.060454 43 H 5.032407 5.080073 4.700886 5.099368 5.350149 44 H 2.725436 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730023 4.176177 46 H 6.076314 4.224449 2.785716 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533278 7.373754 28 C 6.128310 8.532101 7.909045 11.868540 8.753722 29 C 6.579230 8.992133 8.556430 12.919284 9.552185 30 C 5.874462 8.221719 7.968682 12.739380 9.100331 31 C 4.532895 6.859826 6.616178 11.498360 7.771877 32 H 6.759481 7.926070 7.041863 8.887203 7.135318 33 H 5.733874 7.630289 7.224155 11.294915 8.086362 34 H 2.436320 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768499 6.907814 42 H 7.643537 10.058874 9.632881 13.936941 10.622503 43 H 6.519903 8.782625 8.670870 13.633831 9.877282 44 H 3.386211 5.145614 5.014311 9.892351 6.135850 45 H 2.552530 3.923288 3.538357 8.138915 4.486218 46 H 2.767250 4.799252 4.189992 8.574635 5.085820 47 H 2.690992 4.482875 4.394826 9.432154 5.580346 48 H 3.436271 5.707382 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930657 6.719314 27 C 8.705468 9.614344 9.370981 8.149451 7.063853 28 C 10.088788 10.997927 10.730239 9.486769 8.425429 29 C 10.851020 11.859844 11.718468 10.529489 9.386771 30 C 10.333761 11.442485 11.463916 10.369442 9.137862 31 C 8.979628 10.112093 10.194819 9.152682 7.889554 32 H 7.905855 8.355969 8.091706 7.332448 6.823971 33 H 9.102247 10.066486 10.126408 9.223683 8.166982 34 H 5.112893 6.007118 5.854243 4.737404 3.545487 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403523 6.419216 42 H 11.928309 12.926134 12.755881 11.546295 10.425416 43 H 11.064423 12.225353 12.329757 11.281034 10.016775 44 H 7.100219 8.259278 8.573381 7.796333 6.559599 45 H 5.426196 6.528693 6.830055 6.111402 4.920025 46 H 6.442882 7.429728 7.308391 6.150481 4.920329 47 H 6.778486 7.934065 8.088431 7.122536 5.810878 48 H 7.832890 8.935628 8.935816 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645108 5.637786 6.466803 7.232406 7.238881 33 H 3.156639 3.668885 4.082654 4.086054 3.621161 34 H 3.196446 3.611173 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032400 9.217270 37 H 8.342477 9.148849 10.519219 11.167781 10.526097 38 H 10.060717 10.637999 12.023838 12.856386 12.392936 39 H 8.154357 8.188484 9.471598 10.606723 10.588463 40 H 5.900466 6.128601 7.467396 8.477622 8.320641 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739531 3.988570 4.928009 4.985132 4.051205 45 H 3.462575 4.491583 5.717452 6.140467 5.434910 46 H 3.324001 3.654299 4.734720 5.439765 5.222877 47 H 4.008389 4.727614 5.639645 5.960347 5.406274 48 H 2.666762 3.192210 3.928300 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495143 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005973 4.958756 0.000000 35 H 2.832799 7.123842 4.789507 3.483055 0.000000 36 H 7.857478 8.728028 8.554339 5.229407 5.206396 37 H 9.148617 8.359707 9.279010 5.640859 6.817414 38 H 11.046502 9.108870 10.906905 7.030402 8.943286 39 H 9.448898 7.389579 9.498277 5.025219 8.085039 40 H 7.131757 6.464423 7.579295 2.761437 5.629922 41 H 3.369445 5.293466 4.221912 3.170548 4.522595 42 H 3.390731 8.017024 4.853251 6.933334 6.064457 43 H 2.136240 8.028691 4.130991 6.557886 4.576314 44 H 2.806431 5.154480 2.687424 3.641696 2.564509 45 H 4.106442 4.594272 3.791854 2.555326 3.019874 46 H 4.248285 7.414981 6.252140 2.655724 3.062789 47 H 4.428779 8.594208 6.840481 3.887188 2.514403 48 H 3.065557 7.890612 5.742593 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811204 10.096623 7.340879 5.439270 42 H 11.095209 12.250928 13.927997 11.582121 9.496002 43 H 9.728924 11.173584 13.144600 11.552264 9.241163 44 H 6.036943 7.111103 9.066890 8.311476 6.116852 45 H 4.829005 5.526250 7.347002 6.683719 4.608230 46 H 5.810311 6.879194 8.455292 6.376675 4.040568 47 H 5.373037 6.965498 8.863765 7.540657 5.153440 48 H 6.703479 8.112983 9.925170 8.087689 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985233 4.530368 0.000000 45 H 4.567429 7.199677 6.085401 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874106 5.985675 4.912786 4.822192 48 H 3.556634 5.132397 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583795887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000014 -0.000005 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2206 1118. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000040 -0.000000000 -0.000000310 2 9 0.000000326 0.000000476 0.000000427 3 9 0.000000278 0.000000869 0.000000178 4 8 0.000000200 0.000000050 0.000000084 5 7 0.000000036 -0.000000151 0.000000486 6 7 0.000000024 0.000000188 0.000000429 7 7 0.000000492 0.000000045 0.000001050 8 7 -0.000000159 -0.000000051 -0.000000204 9 7 -0.000000481 -0.000001263 -0.000000699 10 6 0.000000322 -0.000000145 0.000000632 11 6 0.000000135 0.000000055 0.000000729 12 6 -0.000000060 -0.000000024 0.000000260 13 6 -0.000000020 0.000000291 -0.000000001 14 6 0.000000065 0.000000379 -0.000000141 15 6 0.000000083 0.000000374 -0.000000313 16 6 0.000000027 -0.000000098 -0.000000114 17 6 -0.000000162 -0.000000394 -0.000000204 18 6 -0.000000110 -0.000000348 -0.000000501 19 6 -0.000000220 -0.000001219 -0.000000423 20 6 -0.000000161 -0.000000603 -0.000000337 21 6 -0.000000262 -0.000000800 -0.000000359 22 6 -0.000000361 -0.000000946 -0.000000461 23 6 -0.000000357 -0.000000913 -0.000000601 24 6 -0.000000252 -0.000000711 -0.000000527 25 6 -0.000000210 -0.000000502 -0.000000416 26 6 -0.000000065 0.000000553 0.000000186 27 6 0.000000166 0.000000622 0.000000145 28 6 0.000000222 0.000000785 0.000000357 29 6 0.000000263 0.000000979 0.000000294 30 6 0.000000301 0.000000866 0.000000324 31 6 0.000000168 0.000000598 0.000000500 32 1 0.000000066 -0.000000244 0.000000697 33 1 0.000000171 0.000000355 0.000000627 34 1 -0.000000035 -0.000000002 0.000000030 35 1 -0.000000007 0.000000379 -0.000000061 36 1 -0.000000187 -0.000000488 -0.000000375 37 1 -0.000000254 -0.000000835 -0.000000352 38 1 -0.000000340 -0.000001173 -0.000000467 39 1 -0.000000259 -0.000000683 -0.000000530 40 1 -0.000000173 -0.000000349 -0.000000406 41 1 0.000000120 0.000000481 0.000000041 42 1 0.000000322 0.000001133 0.000000398 43 1 0.000000300 0.000000977 0.000000459 44 1 0.000000059 0.000000228 0.000000323 45 1 0.000000052 -0.000000195 0.000000212 46 1 -0.000000057 0.000000361 -0.000000400 47 1 -0.000000038 0.000000453 -0.000000426 48 1 0.000000071 0.000000640 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000080 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= 1.82D-12 DEPred=-1.61D-11 R=-1.13D-01 Trust test=-1.13D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-7.14715273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 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0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.807890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977255 6.694373 2 9 0 -2.005378 10.811603 2.790463 3 9 0 2.380426 9.362864 -0.051223 4 8 0 1.084754 8.431537 4.468650 5 7 0 1.112906 11.207000 5.095357 6 7 0 2.111508 10.935110 5.962673 7 7 0 2.702805 12.624615 4.577927 8 7 0 -0.487055 7.380681 6.491406 9 7 0 3.763376 4.203117 11.978391 10 6 0 3.037973 11.809903 5.611630 11 6 0 1.483575 12.211744 4.279361 12 6 0 -0.111182 10.438718 5.109419 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350908 8.340590 4.375885 15 6 0 -1.363106 7.114366 3.453562 16 6 0 -1.472198 7.893357 5.806944 17 6 0 -2.182722 7.278571 8.051757 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980400 4.686034 11.266885 20 6 0 0.125105 6.437948 8.682744 21 6 0 -0.109182 6.369119 10.064293 22 6 0 0.820814 5.793650 10.914434 23 6 0 2.016788 5.278594 10.393125 24 6 0 2.266421 5.349687 9.015731 25 6 0 1.326844 5.924531 8.174054 26 6 0 0.065208 9.648515 2.725254 27 6 0 1.182086 9.293447 1.967004 28 6 0 1.293240 9.720935 0.652483 29 6 0 0.324964 10.502235 0.040646 30 6 0 -0.793890 10.863892 0.784486 31 6 0 -0.902682 10.436141 2.097900 32 1 0 3.987955 11.865136 6.126188 33 1 0 0.841910 12.607207 3.504365 34 1 0 0.914042 7.995911 5.326341 35 1 0 -2.211647 8.972414 4.139675 36 1 0 -2.732896 7.070639 8.958193 37 1 0 -1.018904 6.784560 10.485368 38 1 0 0.632232 5.747678 11.981603 39 1 0 3.191813 4.952196 8.612743 40 1 0 1.515709 5.973327 7.107555 41 1 0 1.958474 8.684680 2.413067 42 1 0 0.446196 10.817707 -0.989492 43 1 0 -1.583714 11.472964 0.358729 44 1 0 -0.939516 11.090532 4.826704 45 1 0 -0.259685 10.114541 6.140906 46 1 0 -0.479549 6.497710 3.633358 47 1 0 -2.255034 6.509368 3.635959 48 1 0 -1.366244 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793265 0.000000 5 N 5.441759 3.897765 5.612017 2.845478 0.000000 6 N 5.920253 5.198742 6.221834 3.090987 1.350321 7 N 7.628553 5.352479 5.672035 4.495768 2.192064 8 N 2.556261 5.270058 7.413332 2.768831 4.376020 9 N 9.350309 12.703095 13.162338 9.025007 10.171309 10 C 7.203493 5.864382 6.203892 4.066303 2.082285 11 C 6.599083 4.043514 5.260648 3.805896 1.346386 12 C 4.088017 3.017379 5.830763 2.422731 1.445284 13 C 4.036466 2.887280 4.881853 1.402940 2.499594 14 C 2.847954 3.007956 5.879386 2.439125 3.847640 15 C 3.716405 3.810745 5.599401 2.959285 5.057250 16 C 1.738193 4.230792 7.163818 2.935758 4.262552 17 C 1.715143 6.339951 9.530209 4.984415 5.918954 18 C 2.543650 6.355798 8.782929 4.081285 5.337493 19 C 8.190297 11.585780 12.261006 7.989885 9.170512 20 C 3.983503 7.641125 9.482816 4.759613 6.048881 21 C 4.700519 8.731542 10.839019 6.081963 7.041940 22 C 6.074957 9.958219 11.636895 6.969666 7.953071 23 C 6.765799 10.227046 11.220424 6.775629 8.001834 24 C 6.297189 9.318517 9.916060 5.618726 7.141992 25 C 4.981781 7.998140 8.977046 4.480369 6.117895 26 C 5.265520 2.375785 3.626384 2.357952 3.023894 27 C 6.424480 3.625302 2.348207 2.647753 3.667843 28 C 7.594246 4.079387 1.343649 4.033503 4.688288 29 C 7.840133 3.617693 2.351920 4.946948 5.164073 30 C 6.926085 2.344010 3.609401 4.797783 4.726225 31 C 5.605753 1.355195 4.068102 3.686298 3.693449 32 H 7.985866 6.939527 6.856087 4.792244 3.124366 33 H 6.789757 3.441061 5.053217 4.292440 2.136650 34 H 4.112709 4.783494 5.739080 0.977009 3.225522 35 H 2.843150 2.290313 6.229222 3.356640 4.118173 36 H 2.449580 7.250171 10.609898 6.048346 6.842601 37 H 4.424842 8.740811 11.367623 6.583222 7.290735 38 H 6.772132 10.820230 12.685215 7.990766 8.800888 39 H 7.122528 9.759221 9.755852 5.806808 7.471040 40 H 4.925247 7.378635 7.967735 3.632126 5.621613 41 H 6.562392 4.514239 2.590502 2.247864 3.777799 42 H 8.873686 4.505366 2.595797 5.991067 6.133632 43 H 7.366596 2.555099 4.509434 5.767361 5.456935 44 H 4.157035 2.315197 6.148254 3.360971 2.073204 45 H 3.491410 3.841719 6.773306 2.726987 2.042216 46 H 4.211114 4.652773 5.474002 2.623823 5.181772 47 H 3.465808 4.391630 6.574591 3.942372 5.961595 48 H 4.611164 3.471374 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434642 6.429266 0.000000 9 N 9.178086 11.261141 7.633483 0.000000 10 C 1.321678 1.358174 5.728685 9.946107 0.000000 11 C 2.204004 1.321411 5.667071 11.340664 2.086282 12 C 2.432036 3.602660 3.376798 10.053741 3.471245 13 C 3.301944 4.417499 2.973570 10.018739 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939645 3.172836 10.364791 6.787844 16 C 4.703132 6.428525 1.304543 8.894709 5.976547 17 C 6.014562 8.032189 2.306601 7.760989 7.330951 18 C 5.229315 7.360714 1.378566 6.863256 6.534590 19 C 8.242608 10.384618 6.487647 1.162970 9.095863 20 C 5.618634 7.859320 2.462813 5.393771 6.839184 21 C 6.527099 8.782865 3.732501 4.832395 7.702787 22 C 7.253995 9.505540 4.877742 3.510052 8.320506 23 C 7.185684 9.394210 5.090325 2.592351 8.158646 24 C 6.367269 8.532826 4.251915 3.511816 7.342860 25 C 5.532794 7.727647 2.870872 4.834555 6.643161 26 C 4.040241 4.387082 4.430797 11.355586 4.673338 27 C 4.418626 4.497354 5.187959 11.523992 4.802101 28 C 5.508348 5.082061 6.537527 12.838383 5.656945 29 C 6.200767 5.544867 7.212196 13.928794 6.332951 30 C 5.938015 5.451350 6.692970 13.799931 6.235337 31 C 4.926538 4.892800 5.367633 12.579618 5.455482 32 H 2.100653 2.150704 6.345820 9.643923 1.081798 33 H 3.232810 2.148435 6.164831 12.287099 3.146260 34 H 3.236932 5.018436 1.923267 8.170297 4.374815 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882988 8.920776 3.350368 7.716594 8.183095 37 H 6.890669 9.102485 4.073077 5.635881 8.091084 38 H 8.082403 10.314745 5.836246 3.491381 9.116727 39 H 6.632133 8.682447 4.892001 3.495051 7.487222 40 H 5.126892 7.214420 2.524153 5.648955 6.214555 41 H 4.205658 4.556724 4.930911 10.716226 4.600342 42 H 7.149800 6.273225 8.285406 14.930588 7.160766 43 H 6.734102 6.123903 7.453803 14.712532 7.004748 44 H 3.259345 3.960026 4.091326 10.986369 4.117526 45 H 2.515483 4.185657 2.765599 9.230720 3.745522 46 H 5.641790 6.968397 2.991343 9.638835 6.671275 47 H 6.638334 7.928665 3.469656 10.542116 7.746927 48 H 6.090858 6.953590 4.180226 11.327954 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672454 4.387708 4.272788 3.671321 4.347497 19 C 10.377971 8.975837 8.934458 8.921990 9.263415 20 C 7.387283 5.369418 5.286384 4.934339 5.478746 21 C 8.374878 6.411897 6.531469 6.147078 6.769748 22 C 9.255019 7.492895 7.598794 7.345469 7.885329 23 C 9.259104 7.685876 7.634349 7.544825 7.934185 24 C 8.374597 6.841821 6.603049 6.599905 6.872065 25 C 7.397449 5.642500 5.347181 5.237728 5.561887 26 C 3.316195 2.517891 1.524981 2.537840 2.998737 27 C 3.735552 3.585940 2.534092 3.623079 3.665549 28 C 4.403930 4.727779 3.809470 4.770806 4.657941 29 C 4.715029 5.087899 4.353907 5.125968 5.096590 30 C 4.383799 4.399080 3.851564 4.424417 4.637555 31 C 3.688598 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221281 6.632454 7.638495 33 H 1.081084 2.861281 3.589942 4.875656 5.919120 34 H 4.381071 2.658091 1.923805 2.480358 3.077309 35 H 4.916038 2.739051 2.169165 1.093557 2.154789 36 H 8.130256 5.747209 5.878397 4.951789 5.672671 37 H 8.615756 6.563358 6.822465 6.313260 7.047947 38 H 10.091257 8.353768 8.560451 8.276654 8.864350 39 H 8.625388 7.299657 6.944825 7.075910 7.213835 40 H 6.849639 5.155487 4.630782 4.613399 4.789698 41 H 4.018552 3.824976 2.724824 3.863039 3.818562 42 H 5.548000 6.136043 5.437769 6.176808 6.060449 43 H 5.032436 5.080066 4.700884 5.099363 5.350144 44 H 2.725449 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177688 2.730013 4.176171 46 H 6.076294 4.224452 2.785718 2.169520 1.092366 47 H 6.848960 4.712428 3.515193 2.172166 1.093082 48 H 5.880666 4.241900 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533279 7.373754 28 C 6.128308 8.532099 7.909044 11.868541 8.753721 29 C 6.579227 8.992130 8.556428 12.919287 9.552184 30 C 5.874458 8.221716 7.968680 12.739383 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771877 32 H 6.759454 7.926011 7.041811 8.887150 7.135262 33 H 5.733877 7.630304 7.224156 11.294903 8.086358 34 H 2.436317 4.187173 3.172120 7.107403 3.783531 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583559 2.162950 38 H 6.867240 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675819 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768500 6.907815 42 H 7.643534 10.058871 9.632879 13.936943 10.622502 43 H 6.519898 8.782621 8.670867 13.633834 9.877281 44 H 3.386229 5.145637 5.014337 9.892384 6.135879 45 H 2.552523 3.923283 3.538367 8.138950 4.486239 46 H 2.767248 4.799250 4.189986 8.574622 5.085811 47 H 2.690992 4.482876 4.394823 9.432144 5.580341 48 H 3.436270 5.707383 5.404078 10.242595 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038867 7.930659 6.719316 27 C 8.705467 9.614344 9.370982 8.149453 7.063854 28 C 10.088787 10.997927 10.730239 9.486770 8.425429 29 C 10.851019 11.859844 11.718469 10.529489 9.386771 30 C 10.333761 11.442485 11.463918 10.369443 9.137862 31 C 8.979628 10.112094 10.194820 9.152683 7.889554 32 H 7.905783 8.355898 8.091650 7.332409 6.823933 33 H 9.102251 10.066485 10.126398 9.223665 8.166966 34 H 5.112888 6.007115 5.854243 4.737407 3.545489 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676760 7.403525 6.419218 42 H 11.928308 12.926134 12.755881 11.546296 10.425416 43 H 11.064423 12.225354 12.329759 11.281035 10.016775 44 H 7.100249 8.259309 8.573413 7.796364 6.559628 45 H 5.426214 6.528717 6.830087 6.111438 4.920057 46 H 6.442874 7.429718 7.308378 6.150467 4.920316 47 H 6.778483 7.934059 8.088422 7.122525 5.810869 48 H 7.832886 8.935621 8.935807 7.822510 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645148 5.637845 6.466880 7.232483 7.238944 33 H 3.156602 3.668816 4.082585 4.086011 3.621150 34 H 3.196447 3.611177 4.996444 5.879392 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104267 36 H 7.302353 8.315329 9.603055 10.032397 9.217266 37 H 8.342476 9.148848 10.519218 11.167780 10.526096 38 H 10.060718 10.637999 12.023838 12.856387 12.392937 39 H 8.154361 8.188487 9.471600 10.606724 10.588465 40 H 5.900468 6.128602 7.467397 8.477622 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988558 4.927993 4.985113 4.051184 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008385 4.727611 5.639640 5.960340 5.406267 48 H 2.666758 3.192205 3.928293 4.235701 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495188 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005956 4.958715 0.000000 35 H 2.832795 7.123843 4.789525 3.483054 0.000000 36 H 7.857475 8.727961 8.554360 5.229401 5.206397 37 H 9.148616 8.359626 9.279023 5.640852 6.817417 38 H 11.046503 9.108791 10.906910 7.030397 8.943289 39 H 9.448901 7.389556 9.498251 5.025224 8.085040 40 H 7.131757 6.464403 7.579271 2.761444 5.629921 41 H 3.369445 5.293521 4.221832 3.170554 4.522596 42 H 3.390731 8.017110 4.853210 6.933337 6.064453 43 H 2.136241 8.028753 4.131003 6.557885 4.576309 44 H 2.806413 5.154478 2.687445 3.641702 2.564517 45 H 4.106430 4.594263 3.791866 2.555336 3.019856 46 H 4.248283 7.414988 6.252107 2.655729 3.062789 47 H 4.428773 8.594208 6.840470 3.887190 2.514400 48 H 3.065552 7.890631 5.742568 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811203 10.096623 7.340882 5.439274 42 H 11.095206 12.250927 13.927998 11.582122 9.496001 43 H 9.728919 11.173584 13.144601 11.552265 9.241163 44 H 6.036966 7.111131 9.066922 8.311507 6.116878 45 H 4.828998 5.526259 7.347024 6.683758 4.608263 46 H 5.810309 6.879188 8.455283 6.376660 4.040553 47 H 5.373039 6.965498 8.863761 7.540644 5.153428 48 H 6.703480 8.112981 9.925165 8.087676 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473490 5.985212 4.530347 0.000000 45 H 4.567441 7.199673 6.085387 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767563 4.406541 47 H 4.897051 6.874099 5.985666 4.912792 4.822183 48 H 3.556630 5.132390 4.544115 4.416968 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586826171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000014 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3594 1035. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000090 -0.000000171 -0.000000113 2 9 0.000000039 0.000000671 0.000000203 3 9 0.000000184 0.000000910 0.000000272 4 8 -0.000000149 0.000000248 -0.000000070 5 7 0.000000210 0.000000230 0.000000519 6 7 0.000000147 -0.000000544 0.000000561 7 7 -0.000000111 0.000000066 0.000000554 8 7 0.000000002 -0.000000254 -0.000000261 9 7 -0.000000344 -0.000001325 -0.000000575 10 6 -0.000000077 -0.000000124 0.000000722 11 6 0.000000274 0.000000278 0.000000651 12 6 0.000000253 0.000000195 0.000000392 13 6 0.000000175 0.000000186 0.000000220 14 6 -0.000000004 0.000000135 -0.000000042 15 6 -0.000000061 0.000000479 -0.000000308 16 6 -0.000000122 0.000000137 -0.000000246 17 6 -0.000000128 -0.000000309 -0.000000423 18 6 -0.000000187 -0.000000370 -0.000000098 19 6 -0.000000525 -0.000001048 -0.000000749 20 6 -0.000000247 -0.000000515 -0.000000421 21 6 -0.000000249 -0.000000790 -0.000000435 22 6 -0.000000263 -0.000001020 -0.000000465 23 6 -0.000000264 -0.000000971 -0.000000419 24 6 -0.000000266 -0.000000705 -0.000000455 25 6 -0.000000204 -0.000000537 -0.000000432 26 6 0.000000373 0.000000429 0.000000194 27 6 0.000000149 0.000000539 0.000000191 28 6 0.000000227 0.000000837 0.000000120 29 6 0.000000291 0.000000932 0.000000413 30 6 0.000000230 0.000000879 0.000000424 31 6 0.000000244 0.000000696 0.000000062 32 1 0.000000164 -0.000000297 0.000000750 33 1 0.000000312 0.000000292 0.000000859 34 1 0.000000002 0.000000002 -0.000000184 35 1 0.000000146 0.000000294 0.000000041 36 1 -0.000000187 -0.000000492 -0.000000362 37 1 -0.000000252 -0.000000829 -0.000000359 38 1 -0.000000362 -0.000001154 -0.000000493 39 1 -0.000000264 -0.000000667 -0.000000525 40 1 -0.000000156 -0.000000331 -0.000000408 41 1 0.000000114 0.000000458 0.000000140 42 1 0.000000335 0.000001135 0.000000423 43 1 0.000000315 0.000000984 0.000000443 44 1 0.000000208 0.000000097 0.000000501 45 1 0.000000031 0.000000009 0.000000311 46 1 0.000000025 0.000000351 -0.000000374 47 1 0.000000006 0.000000405 -0.000000475 48 1 0.000000058 0.000000578 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001325 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000087 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= -4.09D-12 DEPred=-1.81D-11 R= 2.26D-01 Trust test= 2.26D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-8.42745438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 0.00000 0.00000 -0.00001 -0.00001 1.26254 D6 -0.84226 0.00000 0.00000 -0.00001 -0.00001 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00001 -0.00001 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56876 0.00000 0.00000 0.00003 0.00003 -1.56873 D15 2.56796 0.00000 0.00000 0.00004 0.00004 2.56799 D16 0.52848 0.00000 0.00000 0.00004 0.00004 0.52852 D17 1.53700 0.00000 0.00000 0.00003 0.00003 1.53703 D18 -0.60947 0.00000 0.00000 0.00004 0.00004 -0.60944 D19 -2.64895 0.00000 0.00000 0.00004 0.00004 -2.64891 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12401 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91559 0.00000 0.00000 0.00002 0.00002 0.91561 D31 3.03149 -0.00000 0.00000 0.00002 0.00002 3.03152 D32 -1.13780 0.00000 0.00000 0.00003 0.00003 -1.13777 D33 3.04615 -0.00000 0.00000 0.00002 0.00002 3.04618 D34 -1.12113 -0.00000 0.00000 0.00002 0.00002 -1.12111 D35 0.99276 0.00000 0.00000 0.00002 0.00002 0.99279 D36 -1.14975 0.00000 0.00000 0.00002 0.00002 -1.14973 D37 0.96615 -0.00000 0.00000 0.00002 0.00002 0.96617 D38 3.08005 0.00000 0.00000 0.00002 0.00002 3.08007 D39 -1.05279 0.00000 0.00000 0.00001 0.00001 -1.05278 D40 1.07699 0.00000 0.00000 0.00001 0.00001 1.07699 D41 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00001 0.00001 -1.03440 D44 1.02945 0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 -0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D50 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 -0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96193 -0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 -0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 0.00000 0.00000 -0.00000 -0.00000 -1.10264 D62 0.98848 0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 0.00000 0.00000 0.00001 0.00001 2.36089 D64 -0.80861 0.00000 0.00000 0.00001 0.00001 -0.80861 D65 -1.77172 0.00000 0.00000 0.00001 0.00001 -1.77172 D66 1.34196 0.00000 0.00000 0.00001 0.00001 1.34197 D67 0.30059 0.00000 0.00000 0.00001 0.00001 0.30060 D68 -2.86891 0.00000 0.00000 0.00001 0.00001 -2.86890 D69 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01284 D70 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D71 3.10298 -0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 -0.00000 0.00000 -0.00000 -0.00000 -0.02294 D73 2.86892 -0.00000 0.00000 0.00000 0.00000 2.86892 D74 -0.27440 0.00000 0.00000 0.00000 0.00000 -0.27440 D75 -0.28915 0.00000 0.00000 0.00000 0.00000 -0.28915 D76 2.85072 0.00000 0.00000 0.00000 0.00000 2.85072 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12914 D78 -0.03177 0.00000 0.00000 0.00000 0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11153 -0.00000 0.00000 -0.00000 -0.00000 3.11153 D81 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D82 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D83 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.052326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977243 6.694370 2 9 0 -2.005369 10.811613 2.790469 3 9 0 2.380434 9.362864 -0.051215 4 8 0 1.084753 8.431519 4.468645 5 7 0 1.112912 11.206997 5.095349 6 7 0 2.111551 10.935087 5.962615 7 7 0 2.702774 12.624647 4.577903 8 7 0 -0.487058 7.380674 6.491408 9 7 0 3.763373 4.203131 11.978403 10 6 0 3.037992 11.809903 5.611565 11 6 0 1.483537 12.211773 4.279371 12 6 0 -0.111169 10.438704 5.109431 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363112 7.114366 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182729 7.278560 8.051755 18 6 0 -0.862550 7.032621 7.771373 19 6 0 2.980396 4.686044 11.266895 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109192 6.369111 10.064295 22 6 0 0.820804 5.793647 10.914439 23 6 0 2.016783 5.278598 10.393133 24 6 0 2.266421 5.349694 9.015740 25 6 0 1.326843 5.924533 8.174061 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293444 1.967009 28 6 0 1.293248 9.720937 0.652490 29 6 0 0.324977 10.502244 0.040655 30 6 0 -0.793877 10.863903 0.784495 31 6 0 -0.902673 10.436147 2.097907 32 1 0 3.987994 11.865129 6.126087 33 1 0 0.841836 12.607256 3.504416 34 1 0 0.914042 7.995892 5.326336 35 1 0 -2.211645 8.972416 4.139679 36 1 0 -2.732905 7.070625 8.958189 37 1 0 -1.018918 6.784546 10.485368 38 1 0 0.632218 5.747672 11.981607 39 1 0 3.191816 4.952210 8.612755 40 1 0 1.515712 5.973332 7.107562 41 1 0 1.958475 8.684672 2.413071 42 1 0 0.446213 10.817721 -0.989481 43 1 0 -1.583697 11.472981 0.358739 44 1 0 -0.939512 11.090513 4.826736 45 1 0 -0.259651 10.114520 6.140919 46 1 0 -0.479556 6.497708 3.633351 47 1 0 -2.255041 6.509369 3.635956 48 1 0 -1.366252 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918730 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793259 0.000000 5 N 5.441775 3.897752 5.612001 2.845492 0.000000 6 N 5.920297 5.198729 6.221763 3.090973 1.350321 7 N 7.628567 5.352441 5.672025 4.495804 2.192064 8 N 2.556261 5.270062 7.413333 2.768833 4.376030 9 N 9.350309 12.703092 13.162336 9.025006 10.171309 10 C 7.203530 5.864355 6.203827 4.066311 2.082284 11 C 6.599082 4.043481 5.260673 3.805938 1.346386 12 C 4.088023 3.017390 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499595 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230798 7.163819 2.935760 4.262562 17 C 1.715142 6.339957 9.530211 4.984419 5.918970 18 C 2.543650 6.355802 8.782930 4.081288 5.337506 19 C 8.190297 11.585778 12.261005 7.989885 9.170514 20 C 3.983503 7.641127 9.482816 4.759615 6.048891 21 C 4.700518 8.731544 10.839020 6.081967 7.041953 22 C 6.074956 9.958219 11.636895 6.969670 7.953081 23 C 6.765799 10.227046 11.220423 6.775630 8.001839 24 C 6.297189 9.318516 9.916058 5.618724 7.141992 25 C 4.981781 7.998140 8.977045 4.480367 6.117897 26 C 5.265523 2.375786 3.626384 2.357951 3.023882 27 C 6.424483 3.625303 2.348207 2.647748 3.667831 28 C 7.594250 4.079387 1.343648 4.033498 4.688271 29 C 7.840138 3.617692 2.351920 4.946944 5.164053 30 C 6.926092 2.344009 3.609401 4.797781 4.726205 31 C 5.605759 1.355196 4.068102 3.686298 3.693433 32 H 7.985915 6.939499 6.855993 4.792244 3.124365 33 H 6.789735 3.441022 5.053303 4.292496 2.136650 34 H 4.112716 4.783499 5.739074 0.977009 3.225538 35 H 2.843151 2.290320 6.229224 3.356639 4.118171 36 H 2.449579 7.250178 10.609900 6.048351 6.842618 37 H 4.424841 8.740814 11.367625 6.583229 7.290753 38 H 6.772131 10.820230 12.685215 7.990771 8.800901 39 H 7.122529 9.759219 9.755850 5.806803 7.471035 40 H 4.925249 7.378636 7.967733 3.632120 5.621610 41 H 6.562392 4.514240 2.590502 2.247857 3.777792 42 H 8.873691 4.505365 2.595797 5.991063 6.133611 43 H 7.366603 2.555098 4.509434 5.767360 5.456915 44 H 4.157019 2.315215 6.148270 3.360971 2.073202 45 H 3.491433 3.841743 6.773298 2.726979 2.042217 46 H 4.211113 4.652777 5.474002 2.623814 5.181775 47 H 3.465802 4.391639 6.574595 3.942367 5.961598 48 H 4.611161 3.471378 4.882544 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434664 6.429291 0.000000 9 N 9.178097 11.261181 7.633483 0.000000 10 C 1.321678 1.358174 5.728715 9.946144 0.000000 11 C 2.204004 1.321411 5.667086 11.340682 2.086281 12 C 2.432036 3.602658 3.376788 10.053716 3.471244 13 C 3.301930 4.417507 2.973568 10.018733 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729356 15 C 5.741651 6.939653 3.172840 10.364801 6.787841 16 C 4.703156 6.428540 1.304543 8.894709 5.976571 17 C 6.014611 8.032213 2.306601 7.760989 7.330998 18 C 5.229352 7.360743 1.378566 6.863255 6.534632 19 C 8.242623 10.384658 6.487646 1.162970 9.095903 20 C 5.618667 7.859355 2.462813 5.393771 6.839229 21 C 6.527145 8.782903 3.732501 4.832395 7.702843 22 C 7.254033 9.505581 4.877742 3.510052 8.320561 23 C 7.185704 9.394250 5.090325 2.592351 8.158689 24 C 6.367274 8.532863 4.251915 3.511815 7.342890 25 C 5.532803 7.727682 2.870872 4.834555 6.643192 26 C 4.040203 4.387070 4.430798 11.355582 4.673305 27 C 4.418570 4.497351 5.187960 11.523989 4.802055 28 C 5.508285 5.082043 6.537529 12.838380 5.656884 29 C 6.200710 5.544829 7.212199 13.928791 6.332887 30 C 5.937971 5.451306 6.692972 13.799927 6.235282 31 C 4.926506 4.892767 5.367635 12.579614 5.455442 32 H 2.100652 2.150704 6.345856 9.643976 1.081798 33 H 3.232811 2.148434 6.164839 12.287113 3.146260 34 H 3.236935 5.018474 1.923271 8.170295 4.374837 35 H 5.085784 6.138595 3.322419 10.949543 6.146256 36 H 6.883043 8.920800 3.350368 7.716595 8.183147 37 H 6.890727 9.102522 4.073077 5.635881 8.091148 38 H 8.082448 10.314786 5.836246 3.491381 9.116788 39 H 6.632122 8.682482 4.892001 3.495051 7.487240 40 H 5.126885 7.214450 2.524153 5.648954 6.214572 41 H 4.205599 4.556740 4.930910 10.716223 4.600304 42 H 7.149739 6.273183 8.285408 14.930585 7.160696 43 H 6.734064 6.123848 7.453806 14.712528 7.004692 44 H 3.259350 3.960017 4.091302 10.986333 4.117526 45 H 2.515496 4.185656 2.765587 9.230680 3.745529 46 H 5.641776 6.968413 2.991349 9.638849 6.671273 47 H 6.638332 7.928672 3.469660 10.542127 7.746928 48 H 6.090840 6.953591 4.180230 11.327965 6.995630 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673557 18 C 6.672466 4.387700 4.272788 3.671321 4.347500 19 C 10.377990 8.975814 8.934452 8.921990 9.263425 20 C 7.387298 5.369404 5.286381 4.934339 5.478752 21 C 8.374892 6.411884 6.531467 6.147078 6.769752 22 C 9.255035 7.492880 7.598792 7.345469 7.885336 23 C 9.259122 7.685856 7.634344 7.544826 7.934194 24 C 8.374617 6.841798 6.603043 6.599906 6.872076 25 C 7.397468 5.642479 5.347175 5.237729 5.561897 26 C 3.316202 2.517893 1.524982 2.537843 2.998740 27 C 3.735577 3.585939 2.534091 3.623081 3.665551 28 C 4.403946 4.727780 3.809470 4.770809 4.657945 29 C 4.715025 5.087902 4.353908 5.125972 5.096595 30 C 4.383780 4.399086 3.851566 4.424421 4.637560 31 C 3.688581 3.113803 2.564739 3.127536 3.617185 32 H 3.130946 4.457736 5.221271 6.632458 7.638488 33 H 1.081084 2.861278 3.589968 4.875660 5.919140 34 H 4.381108 2.658089 1.923804 2.480358 3.077306 35 H 4.916026 2.739055 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615768 6.563351 6.822465 6.313259 7.047949 38 H 10.091272 8.353754 8.560449 8.276653 8.864355 39 H 8.625409 7.299631 6.944817 7.075911 7.213848 40 H 6.849660 5.155465 4.630775 4.613401 4.789710 41 H 4.018592 3.824972 2.724822 3.863038 3.818562 42 H 5.547993 6.136046 5.437770 6.176812 6.060454 43 H 5.032405 5.080074 4.700886 5.099368 5.350149 44 H 2.725435 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730024 4.176178 46 H 6.076315 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909045 11.868539 8.753722 29 C 6.579230 8.992133 8.556430 12.919284 9.552185 30 C 5.874462 8.221719 7.968683 12.739380 9.100331 31 C 4.532896 6.859826 6.616179 11.498359 7.771877 32 H 6.759483 7.926073 7.041866 8.887206 7.135322 33 H 5.733874 7.630288 7.224155 11.294916 8.086362 34 H 2.436321 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768498 6.907814 42 H 7.643537 10.058874 9.632881 13.936941 10.622503 43 H 6.519903 8.782626 8.670871 13.633831 9.877282 44 H 3.386210 5.145613 5.014310 9.892349 6.135848 45 H 2.552531 3.923289 3.538357 8.138912 4.486217 46 H 2.767250 4.799252 4.189992 8.574636 5.085821 47 H 2.690992 4.482875 4.394826 9.432155 5.580346 48 H 3.436271 5.707382 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930656 6.719314 27 C 8.705468 9.614344 9.370981 8.149450 7.063852 28 C 10.088788 10.997928 10.730238 9.486769 8.425428 29 C 10.851020 11.859844 11.718468 10.529488 9.386770 30 C 10.333762 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194819 9.152681 7.889553 32 H 7.905861 8.355974 8.091709 7.332449 6.823973 33 H 9.102248 10.066487 10.126409 9.223684 8.166982 34 H 5.112894 6.007119 5.854243 4.737404 3.545486 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403522 6.419215 42 H 11.928309 12.926135 12.755881 11.546295 10.425416 43 H 11.064424 12.225354 12.329757 11.281034 10.016775 44 H 7.100218 8.259276 8.573379 7.796330 6.559596 45 H 5.426196 6.528692 6.830053 6.111399 4.920022 46 H 6.442883 7.429729 7.308392 6.150482 4.920330 47 H 6.778486 7.934065 8.088431 7.122537 5.810879 48 H 7.832890 8.935628 8.935816 7.822521 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645106 5.637783 6.466798 7.232401 7.238877 33 H 3.156641 3.668889 4.082657 4.086056 3.621161 34 H 3.196446 3.611172 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032401 9.217270 37 H 8.342477 9.148849 10.519220 11.167782 10.526097 38 H 10.060717 10.637999 12.023838 12.856387 12.392937 39 H 8.154357 8.188483 9.471597 10.606722 10.588462 40 H 5.900465 6.128599 7.467395 8.477621 8.320641 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739532 3.988570 4.928010 4.985134 4.051206 45 H 3.462575 4.491583 5.717452 6.140468 5.434911 46 H 3.324001 3.654299 4.734720 5.439765 5.222877 47 H 4.008389 4.727614 5.639646 5.960347 5.406275 48 H 2.666763 3.192210 3.928300 4.235708 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495140 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005974 4.958758 0.000000 35 H 2.832799 7.123842 4.789506 3.483055 0.000000 36 H 7.857478 8.728033 8.554338 5.229408 5.206396 37 H 9.148618 8.359714 9.279011 5.640860 6.817414 38 H 11.046503 9.108876 10.906906 7.030402 8.943286 39 H 9.448898 7.389579 9.498277 5.025218 8.085039 40 H 7.131756 6.464422 7.579295 2.761435 5.629922 41 H 3.369445 5.293462 4.221916 3.170547 4.522595 42 H 3.390731 8.017019 4.853253 6.933334 6.064457 43 H 2.136240 8.028688 4.130989 6.557886 4.576315 44 H 2.806432 5.154480 2.687423 3.641695 2.564509 45 H 4.106443 4.594272 3.791854 2.555325 3.019875 46 H 4.248285 7.414981 6.252142 2.655723 3.062789 47 H 4.428780 8.594208 6.840481 3.887187 2.514403 48 H 3.065557 7.890611 5.742594 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811204 10.096623 7.340878 5.439269 42 H 11.095209 12.250929 13.927998 11.582120 9.496001 43 H 9.728924 11.173585 13.144600 11.552263 9.241163 44 H 6.036942 7.111102 9.066889 8.311473 6.116849 45 H 4.829005 5.526251 7.347001 6.683715 4.608227 46 H 5.810311 6.879194 8.455292 6.376676 4.040569 47 H 5.373037 6.965498 8.863765 7.540658 5.153441 48 H 6.703479 8.112983 9.925170 8.087690 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985235 4.530370 0.000000 45 H 4.567428 7.199677 6.085403 1.772527 0.000000 46 H 3.495123 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874107 5.985675 4.912785 4.822193 48 H 3.556634 5.132398 4.544120 4.416970 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583624863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000014 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1111 586. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000043 0.000000016 -0.000000323 2 9 0.000000358 0.000000457 0.000000448 3 9 0.000000287 0.000000865 0.000000169 4 8 0.000000230 0.000000031 0.000000098 5 7 0.000000027 -0.000000167 0.000000469 6 7 0.000000021 0.000000240 0.000000429 7 7 0.000000518 0.000000046 0.000001080 8 7 -0.000000174 -0.000000039 -0.000000195 9 7 -0.000000491 -0.000001259 -0.000000708 10 6 0.000000358 -0.000000156 0.000000630 11 6 0.000000120 0.000000042 0.000000738 12 6 -0.000000082 -0.000000050 0.000000242 13 6 -0.000000032 0.000000303 -0.000000014 14 6 0.000000072 0.000000396 -0.000000150 15 6 0.000000095 0.000000367 -0.000000312 16 6 0.000000045 -0.000000117 -0.000000104 17 6 -0.000000160 -0.000000402 -0.000000196 18 6 -0.000000101 -0.000000348 -0.000000522 19 6 -0.000000191 -0.000001235 -0.000000394 20 6 -0.000000156 -0.000000607 -0.000000327 21 6 -0.000000262 -0.000000798 -0.000000364 22 6 -0.000000367 -0.000000942 -0.000000462 23 6 -0.000000371 -0.000000905 -0.000000615 24 6 -0.000000254 -0.000000710 -0.000000537 25 6 -0.000000213 -0.000000502 -0.000000411 26 6 -0.000000104 0.000000566 0.000000184 27 6 0.000000176 0.000000626 0.000000134 28 6 0.000000218 0.000000781 0.000000380 29 6 0.000000264 0.000000984 0.000000282 30 6 0.000000308 0.000000865 0.000000316 31 6 0.000000148 0.000000593 0.000000537 32 1 0.000000064 -0.000000240 0.000000694 33 1 0.000000165 0.000000358 0.000000616 34 1 -0.000000039 -0.000000003 0.000000051 35 1 -0.000000020 0.000000390 -0.000000072 36 1 -0.000000186 -0.000000489 -0.000000374 37 1 -0.000000255 -0.000000834 -0.000000352 38 1 -0.000000338 -0.000001175 -0.000000464 39 1 -0.000000258 -0.000000685 -0.000000529 40 1 -0.000000175 -0.000000350 -0.000000407 41 1 0.000000118 0.000000485 0.000000031 42 1 0.000000321 0.000001133 0.000000395 43 1 0.000000299 0.000000975 0.000000462 44 1 0.000000042 0.000000239 0.000000304 45 1 0.000000052 -0.000000209 0.000000206 46 1 -0.000000063 0.000000362 -0.000000402 47 1 -0.000000043 0.000000456 -0.000000422 48 1 0.000000072 0.000000645 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000609 RMS 0.000000094 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= 3.50D-11 DEPred=-2.05D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-9.80219926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00001 0.00001 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 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0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.303332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977256 6.694373 2 9 0 -2.005379 10.811602 2.790463 3 9 0 2.380425 9.362864 -0.051224 4 8 0 1.084755 8.431539 4.468651 5 7 0 1.112905 11.207001 5.095357 6 7 0 2.111505 10.935111 5.962675 7 7 0 2.702806 12.624614 4.577929 8 7 0 -0.487054 7.380681 6.491406 9 7 0 3.763376 4.203116 11.978390 10 6 0 3.037972 11.809903 5.611634 11 6 0 1.483576 12.211743 4.279360 12 6 0 -0.111183 10.438719 5.109418 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350908 8.340590 4.375884 15 6 0 -1.363105 7.114366 3.453562 16 6 0 -1.472198 7.893358 5.806944 17 6 0 -2.182721 7.278572 8.051758 18 6 0 -0.862544 7.032630 7.771372 19 6 0 2.980400 4.686033 11.266885 20 6 0 0.125106 6.437948 8.682744 21 6 0 -0.109181 6.369120 10.064293 22 6 0 0.820815 5.793651 10.914434 23 6 0 2.016788 5.278593 10.393125 24 6 0 2.266421 5.349685 9.015730 25 6 0 1.326844 5.924529 8.174054 26 6 0 0.065208 9.648515 2.725254 27 6 0 1.182086 9.293447 1.967003 28 6 0 1.293239 9.720935 0.652482 29 6 0 0.324963 10.502234 0.040646 30 6 0 -0.793891 10.863891 0.784486 31 6 0 -0.902683 10.436140 2.097900 32 1 0 3.987953 11.865137 6.126193 33 1 0 0.841913 12.607205 3.504363 34 1 0 0.914043 7.995912 5.326342 35 1 0 -2.211646 8.972414 4.139674 36 1 0 -2.732896 7.070640 8.958193 37 1 0 -1.018902 6.784562 10.485369 38 1 0 0.632233 5.747680 11.981603 39 1 0 3.191812 4.952194 8.612743 40 1 0 1.515708 5.973325 7.107554 41 1 0 1.958475 8.684681 2.413066 42 1 0 0.446195 10.817706 -0.989493 43 1 0 -1.583716 11.472963 0.358729 44 1 0 -0.939517 11.090533 4.826702 45 1 0 -0.259687 10.114542 6.140905 46 1 0 -0.479548 6.497710 3.633359 47 1 0 -2.255033 6.509368 3.635959 48 1 0 -1.366243 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918719 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793266 0.000000 5 N 5.441758 3.897765 5.612018 2.845478 0.000000 6 N 5.920250 5.198742 6.221838 3.090987 1.350321 7 N 7.628551 5.352481 5.672036 4.495767 2.192064 8 N 2.556261 5.270058 7.413332 2.768831 4.376019 9 N 9.350310 12.703095 13.162339 9.025007 10.171309 10 C 7.203491 5.864383 6.203896 4.066302 2.082285 11 C 6.599082 4.043515 5.260647 3.805894 1.346386 12 C 4.088016 3.017378 5.830764 2.422731 1.445284 13 C 4.036465 2.887280 4.881853 1.402940 2.499593 14 C 2.847954 3.007955 5.879386 2.439125 3.847639 15 C 3.716405 3.810744 5.599401 2.959285 5.057250 16 C 1.738193 4.230791 7.163818 2.935758 4.262551 17 C 1.715143 6.339950 9.530209 4.984414 5.918953 18 C 2.543650 6.355797 8.782929 4.081284 5.337492 19 C 8.190297 11.585780 12.261007 7.989885 9.170512 20 C 3.983503 7.641125 9.482816 4.759612 6.048881 21 C 4.700519 8.731541 10.839019 6.081962 7.041939 22 C 6.074957 9.958218 11.636895 6.969666 7.953070 23 C 6.765799 10.227046 11.220424 6.775629 8.001835 24 C 6.297189 9.318517 9.916061 5.618726 7.141993 25 C 4.981781 7.998140 8.977047 4.480370 6.117895 26 C 5.265519 2.375785 3.626384 2.357952 3.023894 27 C 6.424480 3.625302 2.348207 2.647754 3.667843 28 C 7.594246 4.079387 1.343649 4.033504 4.688289 29 C 7.840133 3.617693 2.351920 4.946948 5.164074 30 C 6.926085 2.344010 3.609401 4.797783 4.726226 31 C 5.605753 1.355195 4.068102 3.686298 3.693450 32 H 7.985864 6.939528 6.856092 4.792244 3.124366 33 H 6.789758 3.441063 5.053213 4.292437 2.136650 34 H 4.112709 4.783494 5.739081 0.977009 3.225521 35 H 2.843150 2.290312 6.229222 3.356640 4.118174 36 H 2.449580 7.250170 10.609898 6.048346 6.842600 37 H 4.424842 8.740810 11.367623 6.583221 7.290733 38 H 6.772132 10.820229 12.685215 7.990765 8.800887 39 H 7.122528 9.759221 9.755854 5.806809 7.471042 40 H 4.925247 7.378635 7.967736 3.632127 5.621615 41 H 6.562392 4.514239 2.590502 2.247865 3.777800 42 H 8.873685 4.505366 2.595797 5.991067 6.133633 43 H 7.366595 2.555099 4.509434 5.767361 5.456936 44 H 4.157036 2.315196 6.148253 3.360971 2.073205 45 H 3.491408 3.841717 6.773306 2.726987 2.042216 46 H 4.211114 4.652773 5.474002 2.623823 5.181772 47 H 3.465809 4.391630 6.574591 3.942373 5.961595 48 H 4.611165 3.471374 4.882536 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434641 6.429265 0.000000 9 N 9.178086 11.261140 7.633483 0.000000 10 C 1.321678 1.358174 5.728684 9.946106 0.000000 11 C 2.204004 1.321411 5.667071 11.340664 2.086282 12 C 2.432036 3.602660 3.376798 10.053742 3.471245 13 C 3.301945 4.417499 2.973570 10.018740 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939645 3.172836 10.364790 6.787844 16 C 4.703131 6.428524 1.304543 8.894709 5.976546 17 C 6.014559 8.032188 2.306601 7.760989 7.330948 18 C 5.229313 7.360713 1.378566 6.863256 6.534587 19 C 8.242608 10.384616 6.487647 1.162970 9.095862 20 C 5.618633 7.859319 2.462813 5.393771 6.839182 21 C 6.527096 8.782862 3.732501 4.832395 7.702783 22 C 7.253992 9.505538 4.877742 3.510052 8.320503 23 C 7.185684 9.394208 5.090325 2.592351 8.158645 24 C 6.367270 8.532825 4.251915 3.511816 7.342859 25 C 5.532795 7.727647 2.870872 4.834555 6.643161 26 C 4.040242 4.387083 4.430797 11.355587 4.673340 27 C 4.418629 4.497355 5.187960 11.523992 4.802103 28 C 5.508351 5.082063 6.537527 12.838384 5.656948 29 C 6.200770 5.544869 7.212196 13.928794 6.332955 30 C 5.938017 5.451353 6.692969 13.799931 6.235340 31 C 4.926540 4.892802 5.367632 12.579618 5.455484 32 H 2.100653 2.150704 6.345819 9.643921 1.081798 33 H 3.232810 2.148435 6.164831 12.287099 3.146260 34 H 3.236932 5.018434 1.923267 8.170297 4.374814 35 H 5.085780 6.138606 3.322420 10.949546 6.146259 36 H 6.882985 8.920774 3.350368 7.716594 8.183092 37 H 6.890665 9.102482 4.073077 5.635881 8.091080 38 H 8.082400 10.314742 5.836246 3.491381 9.116723 39 H 6.632136 8.682447 4.892001 3.495052 7.487223 40 H 5.126895 7.214420 2.524153 5.648955 6.214557 41 H 4.205661 4.556724 4.930911 10.716227 4.600344 42 H 7.149803 6.273228 8.285405 14.930589 7.160770 43 H 6.734104 6.123906 7.453802 14.712532 7.004751 44 H 3.259345 3.960027 4.091328 10.986371 4.117527 45 H 2.515483 4.185657 2.765600 9.230722 3.745522 46 H 5.641791 6.968396 2.991342 9.638834 6.671275 47 H 6.638334 7.928665 3.469656 10.542115 7.746927 48 H 6.090859 6.953590 4.180226 11.327954 6.995645 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969473 2.523072 1.504214 2.481358 17 C 7.211719 4.789067 4.819099 3.915589 4.673557 18 C 6.672454 4.387709 4.272789 3.671321 4.347497 19 C 10.377971 8.975838 8.934458 8.921990 9.263415 20 C 7.387282 5.369419 5.286384 4.934339 5.478746 21 C 8.374877 6.411897 6.531469 6.147078 6.769748 22 C 9.255018 7.492896 7.598794 7.345469 7.885329 23 C 9.259103 7.685878 7.634349 7.544825 7.934184 24 C 8.374597 6.841823 6.603050 6.599905 6.872065 25 C 7.397449 5.642502 5.347182 5.237728 5.561887 26 C 3.316195 2.517891 1.524981 2.537840 2.998737 27 C 3.735551 3.585940 2.534092 3.623079 3.665549 28 C 4.403929 4.727779 3.809470 4.770806 4.657941 29 C 4.715030 5.087898 4.353907 5.125968 5.096589 30 C 4.383801 4.399079 3.851564 4.424416 4.637554 31 C 3.688599 3.113795 2.564736 3.127531 3.617181 32 H 3.130947 4.457737 5.221282 6.632454 7.638495 33 H 1.081084 2.861281 3.589941 4.875656 5.919119 34 H 4.381069 2.658091 1.923805 2.480358 3.077309 35 H 4.916039 2.739051 2.169165 1.093557 2.154789 36 H 8.130255 5.747208 5.878397 4.951789 5.672672 37 H 8.615755 6.563357 6.822465 6.313260 7.047947 38 H 10.091256 8.353769 8.560451 8.276654 8.864350 39 H 8.625388 7.299659 6.944826 7.075910 7.213834 40 H 6.849640 5.155489 4.630783 4.613399 4.789697 41 H 4.018550 3.824977 2.724825 3.863039 3.818562 42 H 5.548000 6.136042 5.437769 6.176808 6.060448 43 H 5.032437 5.080065 4.700883 5.099363 5.350143 44 H 2.725449 1.091295 2.189207 2.816854 4.227865 45 H 3.301904 1.091380 2.177688 2.730012 4.176171 46 H 6.076293 4.224452 2.785718 2.169521 1.092366 47 H 6.848960 4.712428 3.515193 2.172166 1.093082 48 H 5.880665 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299710 6.767793 27 C 4.873461 7.239191 6.556104 10.533280 7.373755 28 C 6.128308 8.532099 7.909044 11.868542 8.753722 29 C 6.579227 8.992130 8.556428 12.919287 9.552185 30 C 5.874458 8.221715 7.968679 12.739383 9.100330 31 C 4.532891 6.859822 6.616176 11.498363 7.771877 32 H 6.759452 7.926008 7.041808 8.887148 7.135259 33 H 5.733877 7.630304 7.224156 11.294903 8.086358 34 H 2.436316 4.187173 3.172120 7.107403 3.783531 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675819 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768501 6.907815 42 H 7.643533 10.058871 9.632879 13.936943 10.622502 43 H 6.519898 8.782620 8.670867 13.633834 9.877281 44 H 3.386230 5.145638 5.014338 9.892387 6.135880 45 H 2.552522 3.923282 3.538367 8.138952 4.486241 46 H 2.767248 4.799249 4.189985 8.574621 5.085811 47 H 2.690992 4.482876 4.394823 9.432144 5.580340 48 H 3.436270 5.707383 5.404078 10.242594 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038867 7.930660 6.719317 27 C 8.705467 9.614344 9.370982 8.149453 7.063854 28 C 10.088787 10.997927 10.730240 9.486771 8.425430 29 C 10.851019 11.859844 11.718469 10.529490 9.386771 30 C 10.333761 11.442485 11.463918 10.369443 9.137862 31 C 8.979628 10.112093 10.194820 9.152684 7.889555 32 H 7.905779 8.355893 8.091647 7.332409 6.823933 33 H 9.102251 10.066485 10.126398 9.223665 8.166966 34 H 5.112888 6.007114 5.854243 4.737408 3.545490 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676760 7.403526 6.419219 42 H 11.928308 12.926134 12.755882 11.546296 10.425417 43 H 11.064422 12.225354 12.329759 11.281035 10.016775 44 H 7.100250 8.259310 8.573415 7.796366 6.559630 45 H 5.426215 6.528718 6.830089 6.111440 4.920059 46 H 6.442874 7.429718 7.308377 6.150466 4.920315 47 H 6.778482 7.934059 8.088421 7.122524 5.810868 48 H 7.832885 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645151 5.637849 6.466884 7.232488 7.238947 33 H 3.156601 3.668813 4.082581 4.086010 3.621150 34 H 3.196447 3.611177 4.996444 5.879392 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104267 36 H 7.302353 8.315329 9.603055 10.032397 9.217265 37 H 8.342476 9.148847 10.519218 11.167779 10.526095 38 H 10.060718 10.637999 12.023838 12.856387 12.392937 39 H 8.154361 8.188488 9.471601 10.606725 10.588465 40 H 5.900469 6.128603 7.467398 8.477623 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988557 4.927992 4.985111 4.051183 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324001 3.654300 4.734720 5.439765 5.222875 47 H 4.008385 4.727611 5.639640 5.960339 5.406266 48 H 2.666758 3.192204 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495190 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005955 4.958713 0.000000 35 H 2.832795 7.123843 4.789526 3.483054 0.000000 36 H 7.857474 8.727957 8.554360 5.229401 5.206397 37 H 9.148615 8.359620 9.279022 5.640851 6.817417 38 H 11.046503 9.108785 10.906909 7.030396 8.943289 39 H 9.448901 7.389558 9.498251 5.025225 8.085040 40 H 7.131758 6.464404 7.579272 2.761445 5.629921 41 H 3.369445 5.293524 4.221828 3.170555 4.522596 42 H 3.390731 8.017115 4.853209 6.933338 6.064452 43 H 2.136241 8.028757 4.131004 6.557885 4.576308 44 H 2.806412 5.154478 2.687446 3.641702 2.564517 45 H 4.106429 4.594262 3.791866 2.555337 3.019855 46 H 4.248283 7.414989 6.252106 2.655729 3.062789 47 H 4.428772 8.594208 6.840469 3.887191 2.514400 48 H 3.065552 7.890632 5.742567 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811203 10.096623 7.340884 5.439275 42 H 11.095205 12.250927 13.927997 11.582123 9.496002 43 H 9.728918 11.173583 13.144600 11.552266 9.241163 44 H 6.036967 7.111132 9.066923 8.311509 6.116881 45 H 4.828997 5.526259 7.347024 6.683762 4.608267 46 H 5.810309 6.879188 8.455282 6.376658 4.040552 47 H 5.373039 6.965498 8.863761 7.540642 5.153426 48 H 6.703480 8.112981 9.925164 8.087675 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473490 5.985211 4.530345 0.000000 45 H 4.567442 7.199672 6.085386 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767563 4.406541 47 H 4.897051 6.874098 5.985665 4.912792 4.822182 48 H 3.556630 5.132390 4.544114 4.416968 4.736577 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586899138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000015 0.000007 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2658 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1103 309. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000089 -0.000000186 -0.000000101 2 9 0.000000007 0.000000691 0.000000181 3 9 0.000000175 0.000000914 0.000000281 4 8 -0.000000179 0.000000266 -0.000000085 5 7 0.000000222 0.000000246 0.000000537 6 7 0.000000149 -0.000000595 0.000000558 7 7 -0.000000136 0.000000068 0.000000523 8 7 0.000000015 -0.000000265 -0.000000270 9 7 -0.000000334 -0.000001329 -0.000000566 10 6 -0.000000114 -0.000000114 0.000000726 11 6 0.000000286 0.000000290 0.000000643 12 6 0.000000276 0.000000221 0.000000411 13 6 0.000000186 0.000000176 0.000000232 14 6 -0.000000012 0.000000117 -0.000000033 15 6 -0.000000072 0.000000486 -0.000000308 16 6 -0.000000135 0.000000154 -0.000000255 17 6 -0.000000129 -0.000000301 -0.000000431 18 6 -0.000000195 -0.000000370 -0.000000079 19 6 -0.000000551 -0.000001034 -0.000000775 20 6 -0.000000252 -0.000000511 -0.000000429 21 6 -0.000000250 -0.000000792 -0.000000431 22 6 -0.000000258 -0.000001024 -0.000000463 23 6 -0.000000252 -0.000000978 -0.000000406 24 6 -0.000000264 -0.000000706 -0.000000447 25 6 -0.000000201 -0.000000537 -0.000000437 26 6 0.000000413 0.000000416 0.000000197 27 6 0.000000138 0.000000534 0.000000202 28 6 0.000000231 0.000000840 0.000000098 29 6 0.000000291 0.000000927 0.000000425 30 6 0.000000223 0.000000881 0.000000432 31 6 0.000000265 0.000000701 0.000000026 32 1 0.000000167 -0.000000300 0.000000752 33 1 0.000000318 0.000000289 0.000000870 34 1 0.000000007 0.000000002 -0.000000205 35 1 0.000000159 0.000000283 0.000000052 36 1 -0.000000188 -0.000000491 -0.000000362 37 1 -0.000000252 -0.000000830 -0.000000360 38 1 -0.000000364 -0.000001153 -0.000000495 39 1 -0.000000264 -0.000000665 -0.000000526 40 1 -0.000000154 -0.000000330 -0.000000408 41 1 0.000000116 0.000000455 0.000000149 42 1 0.000000335 0.000001136 0.000000425 43 1 0.000000316 0.000000986 0.000000441 44 1 0.000000224 0.000000086 0.000000519 45 1 0.000000031 0.000000024 0.000000316 46 1 0.000000030 0.000000350 -0.000000372 47 1 0.000000010 0.000000401 -0.000000479 48 1 0.000000057 0.000000572 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001329 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000664 RMS 0.000000101 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= -1.91D-11 DEPred=-2.30D-11 R= 8.29D-01 Trust test= 8.29D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.13625925D-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= 2.33368366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.605759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964433 7.977242 6.694370 2 9 0 -2.005368 10.811614 2.790469 3 9 0 2.380435 9.362864 -0.051215 4 8 0 1.084752 8.431518 4.468645 5 7 0 1.112912 11.206997 5.095348 6 7 0 2.111554 10.935086 5.962611 7 7 0 2.702773 12.624649 4.577901 8 7 0 -0.487059 7.380674 6.491408 9 7 0 3.763373 4.203132 11.978403 10 6 0 3.037993 11.809903 5.611561 11 6 0 1.483535 12.211774 4.279372 12 6 0 -0.111168 10.438703 5.109432 13 6 0 -0.054417 9.196615 4.176827 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363113 7.114366 3.453559 16 6 0 -1.472201 7.893350 5.806945 17 6 0 -2.182729 7.278559 8.051755 18 6 0 -0.862550 7.032620 7.771373 19 6 0 2.980396 4.686044 11.266896 20 6 0 0.125099 6.437942 8.682747 21 6 0 -0.109193 6.369110 10.064295 22 6 0 0.820804 5.793646 10.914439 23 6 0 2.016783 5.278598 10.393134 24 6 0 2.266421 5.349695 9.015740 25 6 0 1.326843 5.924534 8.174061 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293443 1.967009 28 6 0 1.293248 9.720937 0.652491 29 6 0 0.324978 10.502245 0.040656 30 6 0 -0.793876 10.863904 0.784495 31 6 0 -0.902672 10.436148 2.097907 32 1 0 3.987996 11.865129 6.126080 33 1 0 0.841832 12.607258 3.504419 34 1 0 0.914042 7.995891 5.326335 35 1 0 -2.211645 8.972416 4.139679 36 1 0 -2.732905 7.070624 8.958189 37 1 0 -1.018919 6.784544 10.485367 38 1 0 0.632217 5.747670 11.981607 39 1 0 3.191817 4.952212 8.612756 40 1 0 1.515712 5.973334 7.107562 41 1 0 1.958475 8.684671 2.413072 42 1 0 0.446214 10.817721 -0.989481 43 1 0 -1.583696 11.472983 0.358739 44 1 0 -0.939512 11.090512 4.826738 45 1 0 -0.259649 10.114519 6.140920 46 1 0 -0.479556 6.497708 3.633351 47 1 0 -2.255042 6.509369 3.635956 48 1 0 -1.366253 7.421434 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918731 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793258 0.000000 5 N 5.441776 3.897752 5.612000 2.845493 0.000000 6 N 5.920300 5.198729 6.221759 3.090972 1.350321 7 N 7.628568 5.352439 5.672024 4.495806 2.192064 8 N 2.556261 5.270063 7.413333 2.768833 4.376030 9 N 9.350309 12.703092 13.162335 9.025006 10.171309 10 C 7.203533 5.864353 6.203823 4.066312 2.082284 11 C 6.599083 4.043479 5.260674 3.805941 1.346386 12 C 4.088024 3.017391 5.830762 2.422731 1.445284 13 C 4.036470 2.887286 4.881852 1.402939 2.499595 14 C 2.847954 3.007963 5.879388 2.439124 3.847642 15 C 3.716401 3.810751 5.599405 2.959279 5.057252 16 C 1.738193 4.230799 7.163819 2.935760 4.262562 17 C 1.715142 6.339958 9.530211 4.984419 5.918971 18 C 2.543650 6.355803 8.782930 4.081289 5.337507 19 C 8.190297 11.585778 12.261004 7.989885 9.170514 20 C 3.983503 7.641128 9.482815 4.759615 6.048891 21 C 4.700518 8.731544 10.839020 6.081968 7.041955 22 C 6.074956 9.958220 11.636895 6.969670 7.953082 23 C 6.765799 10.227046 11.220423 6.775630 8.001839 24 C 6.297189 9.318516 9.916058 5.618723 7.141991 25 C 4.981781 7.998140 8.977045 4.480367 6.117896 26 C 5.265524 2.375786 3.626384 2.357950 3.023881 27 C 6.424483 3.625303 2.348207 2.647748 3.667830 28 C 7.594250 4.079387 1.343648 4.033498 4.688270 29 C 7.840139 3.617692 2.351920 4.946943 5.164052 30 C 6.926092 2.344009 3.609401 4.797781 4.726204 31 C 5.605760 1.355196 4.068102 3.686298 3.693432 32 H 7.985918 6.939497 6.855987 4.792244 3.124365 33 H 6.789734 3.441019 5.053308 4.292499 2.136650 34 H 4.112716 4.783500 5.739074 0.977009 3.225539 35 H 2.843151 2.290321 6.229224 3.356638 4.118171 36 H 2.449579 7.250178 10.609899 6.048351 6.842619 37 H 4.424840 8.740815 11.367625 6.583230 7.290755 38 H 6.772131 10.820231 12.685215 7.990772 8.800902 39 H 7.122529 9.759219 9.755849 5.806802 7.471033 40 H 4.925249 7.378636 7.967732 3.632118 5.621609 41 H 6.562392 4.514240 2.590502 2.247856 3.777792 42 H 8.873691 4.505365 2.595797 5.991062 6.133609 43 H 7.366604 2.555098 4.509434 5.767360 5.456914 44 H 4.157019 2.315216 6.148271 3.360971 2.073202 45 H 3.491435 3.841745 6.773298 2.726979 2.042217 46 H 4.211113 4.652777 5.474001 2.623814 5.181775 47 H 3.465802 4.391640 6.574596 3.942367 5.961598 48 H 4.611161 3.471378 4.882544 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434666 6.429293 0.000000 9 N 9.178097 11.261183 7.633483 0.000000 10 C 1.321678 1.358174 5.728717 9.946146 0.000000 11 C 2.204004 1.321411 5.667087 11.340683 2.086281 12 C 2.432036 3.602658 3.376788 10.053715 3.471244 13 C 3.301929 4.417507 2.973568 10.018732 4.295432 14 C 4.608446 5.901385 2.478528 10.053491 5.729356 15 C 5.741651 6.939653 3.172840 10.364802 6.787841 16 C 4.703157 6.428541 1.304543 8.894709 5.976572 17 C 6.014614 8.032215 2.306601 7.760989 7.331001 18 C 5.229355 7.360745 1.378566 6.863255 6.534635 19 C 8.242623 10.384660 6.487646 1.162970 9.095905 20 C 5.618669 7.859357 2.462813 5.393771 6.839232 21 C 6.527148 8.782906 3.732501 4.832395 7.702847 22 C 7.254036 9.505584 4.877742 3.510052 8.320565 23 C 7.185706 9.394252 5.090325 2.592351 8.158692 24 C 6.367273 8.532864 4.251915 3.511815 7.342891 25 C 5.532803 7.727683 2.870872 4.834555 6.643193 26 C 4.040200 4.387069 4.430798 11.355582 4.673303 27 C 4.418566 4.497350 5.187960 11.523988 4.802052 28 C 5.508281 5.082042 6.537529 12.838380 5.656880 29 C 6.200706 5.544827 7.212199 13.928790 6.332883 30 C 5.937969 5.451303 6.692972 13.799927 6.235278 31 C 4.926504 4.892764 5.367635 12.579613 5.455439 32 H 2.100652 2.150704 6.345859 9.643979 1.081798 33 H 3.232811 2.148434 6.164839 12.287114 3.146260 34 H 3.236935 5.018477 1.923271 8.170295 4.374838 35 H 5.085784 6.138594 3.322419 10.949543 6.146256 36 H 6.883047 8.920802 3.350368 7.716595 8.183150 37 H 6.890732 9.102526 4.073077 5.635881 8.091153 38 H 8.082452 10.314790 5.836246 3.491381 9.116793 39 H 6.632120 8.682483 4.892001 3.495051 7.487240 40 H 5.126883 7.214450 2.524152 5.648954 6.214572 41 H 4.205595 4.556741 4.930910 10.716223 4.600301 42 H 7.149735 6.273180 8.285408 14.930584 7.160691 43 H 6.734061 6.123845 7.453806 14.712528 7.004689 44 H 3.259351 3.960017 4.091301 10.986330 4.117526 45 H 2.515497 4.185656 2.765586 9.230678 3.745529 46 H 5.641775 6.968414 2.991350 9.638850 6.671273 47 H 6.638332 7.928672 3.469660 10.542128 7.746929 48 H 6.090839 6.953591 4.180231 11.327966 6.995630 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386295 1.554270 0.000000 14 C 4.798904 2.545023 1.566303 0.000000 15 C 5.896519 3.919248 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673557 18 C 6.672467 4.387699 4.272788 3.671321 4.347501 19 C 10.377991 8.975812 8.934451 8.921990 9.263425 20 C 7.387299 5.369403 5.286380 4.934339 5.478753 21 C 8.374893 6.411884 6.531467 6.147078 6.769753 22 C 9.255036 7.492879 7.598792 7.345469 7.885336 23 C 9.259123 7.685855 7.634343 7.544826 7.934194 24 C 8.374618 6.841796 6.603042 6.599906 6.872077 25 C 7.397469 5.642477 5.347175 5.237729 5.561898 26 C 3.316203 2.517893 1.524982 2.537843 2.998740 27 C 3.735578 3.585939 2.534091 3.623081 3.665552 28 C 4.403946 4.727780 3.809470 4.770809 4.657945 29 C 4.715024 5.087903 4.353908 5.125972 5.096595 30 C 4.383778 4.399087 3.851566 4.424422 4.637560 31 C 3.688580 3.113803 2.564739 3.127536 3.617186 32 H 3.130946 4.457736 5.221270 6.632458 7.638487 33 H 1.081084 2.861277 3.589970 4.875660 5.919141 34 H 4.381110 2.658088 1.923804 2.480358 3.077306 35 H 4.916025 2.739055 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615769 6.563351 6.822466 6.313260 7.047949 38 H 10.091274 8.353754 8.560449 8.276654 8.864356 39 H 8.625409 7.299628 6.944816 7.075911 7.213849 40 H 6.849660 5.155462 4.630773 4.613400 4.789711 41 H 4.018594 3.824972 2.724821 3.863038 3.818562 42 H 5.547993 6.136047 5.437770 6.176813 6.060454 43 H 5.032402 5.080074 4.700886 5.099369 5.350150 44 H 2.725434 1.091295 2.189206 2.816843 4.227860 45 H 3.301898 1.091380 2.177690 2.730024 4.176178 46 H 6.076316 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880677 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248319 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909045 11.868539 8.753722 29 C 6.579231 8.992133 8.556430 12.919284 9.552185 30 C 5.874463 8.221720 7.968683 12.739380 9.100331 31 C 4.532896 6.859827 6.616179 11.498359 7.771877 32 H 6.759485 7.926078 7.041870 8.887210 7.135325 33 H 5.733874 7.630287 7.224154 11.294917 8.086362 34 H 2.436321 4.187180 3.172125 7.107402 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768498 6.907813 42 H 7.643538 10.058875 9.632882 13.936940 10.622503 43 H 6.519904 8.782626 8.670871 13.633831 9.877283 44 H 3.386209 5.145611 5.014308 9.892346 6.135846 45 H 2.552531 3.923290 3.538356 8.138910 4.486216 46 H 2.767250 4.799252 4.189993 8.574637 5.085821 47 H 2.690992 4.482874 4.394826 9.432156 5.580347 48 H 3.436271 5.707382 5.404082 10.242606 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930656 6.719313 27 C 8.705468 9.614344 9.370980 8.149450 7.063851 28 C 10.088788 10.997927 10.730238 9.486768 8.425428 29 C 10.851020 11.859844 11.718468 10.529487 9.386770 30 C 10.333762 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194819 9.152681 7.889553 32 H 7.905866 8.355980 8.091713 7.332451 6.823974 33 H 9.102248 10.066487 10.126409 9.223684 8.166982 34 H 5.112894 6.007119 5.854243 4.737403 3.545486 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676758 7.403522 6.419215 42 H 11.928310 12.926135 12.755880 11.546294 10.425415 43 H 11.064424 12.225354 12.329757 11.281033 10.016775 44 H 7.100216 8.259274 8.573377 7.796328 6.559594 45 H 5.426195 6.528691 6.830051 6.111396 4.920020 46 H 6.442883 7.429730 7.308393 6.150483 4.920331 47 H 6.778486 7.934066 8.088432 7.122538 5.810880 48 H 7.832890 8.935628 8.935817 7.822522 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645103 5.637779 6.466793 7.232396 7.238873 33 H 3.156642 3.668893 4.082661 4.086058 3.621161 34 H 3.196446 3.611172 4.996439 5.879389 5.636558 35 H 2.764375 4.042399 5.000505 5.057354 4.104273 36 H 7.302355 8.315330 9.603057 10.032401 9.217271 37 H 8.342478 9.148849 10.519220 11.167782 10.526098 38 H 10.060717 10.638000 12.023838 12.856387 12.392937 39 H 8.154356 8.188482 9.471596 10.606721 10.588461 40 H 5.900464 6.128598 7.467394 8.477621 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739533 3.988571 4.928012 4.985136 4.051208 45 H 3.462576 4.491582 5.717452 6.140468 5.434912 46 H 3.324001 3.654299 4.734720 5.439765 5.222877 47 H 4.008389 4.727614 5.639646 5.960348 5.406275 48 H 2.666763 3.192210 3.928300 4.235709 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495137 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005975 4.958760 0.000000 35 H 2.832800 7.123842 4.789505 3.483055 0.000000 36 H 7.857479 8.728037 8.554337 5.229408 5.206396 37 H 9.148618 8.359721 9.279011 5.640861 6.817414 38 H 11.046503 9.108883 10.906907 7.030403 8.943286 39 H 9.448897 7.389579 9.498278 5.025217 8.085039 40 H 7.131756 6.464422 7.579295 2.761434 5.629921 41 H 3.369445 5.293459 4.221921 3.170546 4.522595 42 H 3.390731 8.017013 4.853255 6.933334 6.064458 43 H 2.136240 8.028683 4.130988 6.557886 4.576315 44 H 2.806434 5.154480 2.687421 3.641695 2.564508 45 H 4.106444 4.594273 3.791853 2.555325 3.019876 46 H 4.248285 7.414980 6.252143 2.655723 3.062789 47 H 4.428780 8.594208 6.840482 3.887187 2.514403 48 H 3.065558 7.890610 5.742595 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811204 10.096623 7.340877 5.439268 42 H 11.095209 12.250930 13.927998 11.582119 9.496000 43 H 9.728925 11.173586 13.144601 11.552262 9.241162 44 H 6.036940 7.111101 9.066887 8.311470 6.116846 45 H 4.829006 5.526251 7.347000 6.683712 4.608223 46 H 5.810311 6.879194 8.455293 6.376678 4.040570 47 H 5.373037 6.965497 8.863765 7.540660 5.153443 48 H 6.703479 8.112983 9.925170 8.087691 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473498 5.985236 4.530372 0.000000 45 H 4.567427 7.199677 6.085404 1.772527 0.000000 46 H 3.495123 6.394540 6.057686 4.767555 4.406539 47 H 4.897051 6.874108 5.985676 4.912785 4.822193 48 H 3.556635 5.132398 4.544121 4.416970 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583451352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000015 -0.000007 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000045 0.000000032 -0.000000337 2 9 0.000000390 0.000000437 0.000000471 3 9 0.000000297 0.000000861 0.000000160 4 8 0.000000259 0.000000012 0.000000114 5 7 0.000000018 -0.000000187 0.000000454 6 7 0.000000017 0.000000294 0.000000428 7 7 0.000000547 0.000000045 0.000001112 8 7 -0.000000188 -0.000000026 -0.000000186 9 7 -0.000000502 -0.000001254 -0.000000718 10 6 0.000000395 -0.000000166 0.000000626 11 6 0.000000105 0.000000029 0.000000746 12 6 -0.000000106 -0.000000075 0.000000224 13 6 -0.000000043 0.000000313 -0.000000028 14 6 0.000000080 0.000000414 -0.000000159 15 6 0.000000106 0.000000360 -0.000000313 16 6 0.000000061 -0.000000134 -0.000000094 17 6 -0.000000159 -0.000000410 -0.000000187 18 6 -0.000000093 -0.000000347 -0.000000544 19 6 -0.000000164 -0.000001249 -0.000000366 20 6 -0.000000151 -0.000000612 -0.000000318 21 6 -0.000000262 -0.000000796 -0.000000367 22 6 -0.000000372 -0.000000937 -0.000000464 23 6 -0.000000383 -0.000000898 -0.000000630 24 6 -0.000000255 -0.000000710 -0.000000546 25 6 -0.000000216 -0.000000501 -0.000000406 26 6 -0.000000145 0.000000579 0.000000182 27 6 0.000000186 0.000000631 0.000000124 28 6 0.000000214 0.000000778 0.000000402 29 6 0.000000264 0.000000989 0.000000269 30 6 0.000000314 0.000000863 0.000000308 31 6 0.000000128 0.000000588 0.000000575 32 1 0.000000060 -0.000000236 0.000000692 33 1 0.000000158 0.000000361 0.000000604 34 1 -0.000000044 -0.000000002 0.000000071 35 1 -0.000000033 0.000000401 -0.000000083 36 1 -0.000000185 -0.000000490 -0.000000374 37 1 -0.000000255 -0.000000833 -0.000000352 38 1 -0.000000335 -0.000001176 -0.000000461 39 1 -0.000000258 -0.000000687 -0.000000528 40 1 -0.000000177 -0.000000351 -0.000000407 41 1 0.000000117 0.000000489 0.000000022 42 1 0.000000321 0.000001133 0.000000393 43 1 0.000000297 0.000000974 0.000000464 44 1 0.000000026 0.000000249 0.000000286 45 1 0.000000052 -0.000000223 0.000000200 46 1 -0.000000069 0.000000364 -0.000000404 47 1 -0.000000047 0.000000459 -0.000000418 48 1 0.000000073 0.000000651 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000716 RMS 0.000000108 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= -5.46D-12 DEPred=-2.61D-11 R= 2.09D-01 Trust test= 2.09D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.30581584D-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= 2.33368445D-03 Quartic linear search produced a step of -0.41915. Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 -0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 -0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 -0.00000 0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 -0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 -0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 -0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 -0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 -0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 -0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 -0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 -0.00000 0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 -0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 -0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 -0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 -0.00000 0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R34 2.65003 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 -0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 -0.00000 0.00000 0.00000 -0.01145 D106 3.12795 0.00000 -0.00000 0.00000 0.00000 3.12795 D107 -3.13883 0.00000 -0.00000 0.00000 0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 -0.00000 0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.821192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977250 6.694372 2 9 0 -2.005371 10.811608 2.790468 3 9 0 2.380431 9.362864 -0.051219 4 8 0 1.084755 8.431526 4.468649 5 7 0 1.112909 11.207001 5.095350 6 7 0 2.111536 10.935099 5.962633 7 7 0 2.702783 12.624641 4.577910 8 7 0 -0.487056 7.380677 6.491408 9 7 0 3.763371 4.203120 11.978398 10 6 0 3.037984 11.809909 5.611586 11 6 0 1.483548 12.211766 4.279367 12 6 0 -0.111173 10.438710 5.109426 13 6 0 -0.054417 9.196619 4.176825 14 6 0 -1.350908 8.340588 4.375886 15 6 0 -1.363109 7.114366 3.453561 16 6 0 -1.472199 7.893354 5.806945 17 6 0 -2.182726 7.278566 8.051757 18 6 0 -0.862547 7.032624 7.771373 19 6 0 2.980396 4.686036 11.266891 20 6 0 0.125102 6.437944 8.682746 21 6 0 -0.109189 6.369114 10.064295 22 6 0 0.820808 5.793647 10.914438 23 6 0 2.016783 5.278593 10.393131 24 6 0 2.266419 5.349688 9.015736 25 6 0 1.326843 5.924530 8.174059 26 6 0 0.065212 9.648514 2.725258 27 6 0 1.182090 9.293444 1.967007 28 6 0 1.293245 9.720936 0.652487 29 6 0 0.324972 10.502239 0.040652 30 6 0 -0.793882 10.863897 0.784492 31 6 0 -0.902676 10.436144 2.097905 32 1 0 3.987979 11.865138 6.126120 33 1 0 0.841859 12.607242 3.504397 34 1 0 0.914043 7.995900 5.326340 35 1 0 -2.211644 8.972416 4.139677 36 1 0 -2.732901 7.070632 8.958191 37 1 0 -1.018912 6.784552 10.485369 38 1 0 0.632223 5.747673 11.981606 39 1 0 3.191813 4.952200 8.612751 40 1 0 1.515710 5.973327 7.107559 41 1 0 1.958476 8.684675 2.413069 42 1 0 0.446206 10.817714 -0.989486 43 1 0 -1.583704 11.472973 0.358736 44 1 0 -0.939514 11.090520 4.826723 45 1 0 -0.259663 10.114529 6.140914 46 1 0 -0.479552 6.497709 3.633355 47 1 0 -2.255037 6.509368 3.635959 48 1 0 -1.366248 7.421432 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918723 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793263 0.000000 5 N 5.441769 3.897754 5.612007 2.845489 0.000000 6 N 5.920281 5.198731 6.221788 3.090978 1.350321 7 N 7.628561 5.352453 5.672032 4.495794 2.192064 8 N 2.556261 5.270059 7.413334 2.768832 4.376028 9 N 9.350309 12.703093 13.162339 9.025007 10.171315 10 C 7.203517 5.864362 6.203851 4.066310 2.082285 11 C 6.599081 4.043491 5.260667 3.805926 1.346386 12 C 4.088020 3.017384 5.830763 2.422731 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439124 3.847641 15 C 3.716403 3.810747 5.599403 2.959282 5.057252 16 C 1.738193 4.230793 7.163819 2.935759 4.262559 17 C 1.715142 6.339953 9.530211 4.984417 5.918966 18 C 2.543650 6.355799 8.782931 4.081287 5.337504 19 C 8.190297 11.585778 12.261007 7.989885 9.170519 20 C 3.983503 7.641125 9.482817 4.759614 6.048891 21 C 4.700519 8.731541 10.839020 6.081965 7.041952 22 C 6.074956 9.958218 11.636897 6.969668 7.953082 23 C 6.765799 10.227045 11.220425 6.775629 8.001843 24 C 6.297189 9.318515 9.916061 5.618725 7.141998 25 C 4.981781 7.998139 8.977047 4.480368 6.117901 26 C 5.265521 2.375785 3.626384 2.357952 3.023886 27 C 6.424482 3.625302 2.348207 2.647752 3.667835 28 C 7.594248 4.079387 1.343648 4.033501 4.688277 29 C 7.840135 3.617692 2.351920 4.946946 5.164059 30 C 6.926087 2.344010 3.609401 4.797782 4.726211 31 C 5.605756 1.355196 4.068102 3.686298 3.693438 32 H 7.985898 6.939506 6.856027 4.792245 3.124365 33 H 6.789741 3.441034 5.053276 4.292479 2.136650 34 H 4.112713 4.783496 5.739078 0.977009 3.225534 35 H 2.843150 2.290315 6.229223 3.356639 4.118171 36 H 2.449579 7.250173 10.609899 6.048349 6.842612 37 H 4.424841 8.740811 11.367625 6.583226 7.290749 38 H 6.772132 10.820229 12.685216 7.990769 8.800900 39 H 7.122529 9.759219 9.755853 5.806806 7.471043 40 H 4.925248 7.378634 7.967735 3.632123 5.621616 41 H 6.562393 4.514240 2.590502 2.247861 3.777796 42 H 8.873687 4.505365 2.595797 5.991065 6.133617 43 H 7.366598 2.555099 4.509434 5.767361 5.456920 44 H 4.157023 2.315205 6.148264 3.360971 2.073203 45 H 3.491424 3.841732 6.773301 2.726982 2.042217 46 H 4.211114 4.652774 5.474002 2.623818 5.181775 47 H 3.465805 4.391634 6.574594 3.942369 5.961597 48 H 4.611162 3.471375 4.882541 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434659 6.429285 0.000000 9 N 9.178101 11.261176 7.633483 0.000000 10 C 1.321678 1.358174 5.728707 9.946141 0.000000 11 C 2.204004 1.321411 5.667083 11.340683 2.086282 12 C 2.432036 3.602659 3.376793 10.053729 3.471245 13 C 3.301935 4.417505 2.973569 10.018736 4.295435 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741655 6.939652 3.172838 10.364796 6.787843 16 C 4.703149 6.428536 1.304543 8.894709 5.976564 17 C 6.014595 8.032205 2.306601 7.760989 7.330983 18 C 5.229342 7.360736 1.378566 6.863256 6.534620 19 C 8.242625 10.384652 6.487647 1.162970 9.095898 20 C 5.618660 7.859347 2.462813 5.393771 6.839219 21 C 6.527133 8.782894 3.732501 4.832395 7.702828 22 C 7.254025 9.505572 4.877742 3.510052 8.320548 23 C 7.185704 9.394243 5.090325 2.592351 8.158682 24 C 6.367280 8.532858 4.251915 3.511815 7.342888 25 C 5.532807 7.727677 2.870872 4.834555 6.643188 26 C 4.040215 4.387075 4.430798 11.355584 4.673317 27 C 4.418589 4.497354 5.187960 11.523991 4.802072 28 C 5.508307 5.082052 6.537529 12.838383 5.656906 29 C 6.200729 5.544843 7.212198 13.928793 6.332910 30 C 5.937985 5.451321 6.692970 13.799929 6.235300 31 C 4.926515 4.892778 5.367633 12.579616 5.455455 32 H 2.100652 2.150704 6.345847 9.643969 1.081798 33 H 3.232811 2.148434 6.164838 12.287115 3.146260 34 H 3.236935 5.018463 1.923269 8.170296 4.374831 35 H 5.085782 6.138598 3.322419 10.949545 6.146257 36 H 6.883026 8.920792 3.350368 7.716595 8.183130 37 H 6.890710 9.102512 4.073077 5.635881 8.091129 38 H 8.082437 10.314777 5.836246 3.491381 9.116772 39 H 6.632134 8.682479 4.892001 3.495051 7.487244 40 H 5.126894 7.214447 2.524153 5.648955 6.214574 41 H 4.205620 4.556738 4.930911 10.716226 4.600319 42 H 7.149759 6.273199 8.285407 14.930588 7.160720 43 H 6.734076 6.123867 7.453804 14.712530 7.004710 44 H 3.259349 3.960020 4.091311 10.986349 4.117526 45 H 2.515492 4.185657 2.765593 9.230698 3.745527 46 H 5.641782 6.968410 2.991347 9.638842 6.671276 47 H 6.638333 7.928670 3.469658 10.542121 7.746929 48 H 6.090847 6.953592 4.180229 11.327960 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545022 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969472 2.523073 1.504214 2.481359 17 C 7.211723 4.789066 4.819100 3.915589 4.673557 18 C 6.672464 4.387704 4.272788 3.671321 4.347499 19 C 10.377990 8.975826 8.934455 8.921990 9.263420 20 C 7.387297 5.369411 5.286382 4.934339 5.478749 21 C 8.374890 6.411891 6.531468 6.147078 6.769750 22 C 9.255034 7.492888 7.598793 7.345469 7.885333 23 C 9.259122 7.685866 7.634346 7.544825 7.934189 24 C 8.374617 6.841810 6.603046 6.599905 6.872071 25 C 7.397467 5.642489 5.347178 5.237728 5.561892 26 C 3.316201 2.517892 1.524981 2.537841 2.998738 27 C 3.735570 3.585939 2.534092 3.623080 3.665551 28 C 4.403942 4.727779 3.809470 4.770807 4.657944 29 C 4.715027 5.087900 4.353908 5.125970 5.096592 30 C 4.383787 4.399083 3.851565 4.424418 4.637557 31 C 3.688587 3.113799 2.564737 3.127533 3.617182 32 H 3.130946 4.457736 5.221275 6.632457 7.638491 33 H 1.081084 2.861279 3.589961 4.875659 5.919134 34 H 4.381097 2.658089 1.923804 2.480358 3.077308 35 H 4.916029 2.739052 2.169165 1.093557 2.154789 36 H 8.130258 5.747208 5.878398 4.951789 5.672671 37 H 8.615766 6.563354 6.822465 6.313260 7.047948 38 H 10.091271 8.353761 8.560450 8.276654 8.864353 39 H 8.625409 7.299644 6.944820 7.075910 7.213842 40 H 6.849659 5.155475 4.630778 4.613400 4.789704 41 H 4.018581 3.824974 2.724823 3.863039 3.818563 42 H 5.547996 6.136044 5.437770 6.176810 6.060451 43 H 5.032415 5.080069 4.700885 5.099365 5.350146 44 H 2.725440 1.091295 2.189206 2.816846 4.227860 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076310 4.224450 2.785716 2.169520 1.092367 47 H 6.848966 4.712429 3.515193 2.172167 1.093082 48 H 5.880674 4.241901 2.830542 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767792 27 C 4.873462 7.239192 6.556105 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868541 8.753722 29 C 6.579228 8.992131 8.556429 12.919286 9.552185 30 C 5.874460 8.221717 7.968681 12.739381 9.100330 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759474 7.926054 7.041850 8.887197 7.135307 33 H 5.733875 7.630294 7.224157 11.294918 8.086364 34 H 2.436319 4.187176 3.172123 7.107403 3.783533 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768501 6.907816 42 H 7.643535 10.058872 9.632880 13.936943 10.622503 43 H 6.519900 8.782622 8.670868 13.633832 9.877281 44 H 3.386216 5.145621 5.014320 9.892365 6.135861 45 H 2.552528 3.923287 3.538362 8.138929 4.486227 46 H 2.767249 4.799251 4.189990 8.574630 5.085817 47 H 2.690991 4.482874 4.394824 9.432149 5.580343 48 H 3.436270 5.707382 5.404080 10.242601 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930658 6.719315 27 C 8.705468 9.614345 9.370982 8.149453 7.063854 28 C 10.088788 10.997928 10.730240 9.486771 8.425430 29 C 10.851020 11.859845 11.718469 10.529489 9.386771 30 C 10.333761 11.442485 11.463917 10.369442 9.137862 31 C 8.979628 10.112093 10.194819 9.152682 7.889554 32 H 7.905839 8.355954 8.091698 7.332445 6.823967 33 H 9.102252 10.066490 10.126410 9.223683 8.166981 34 H 5.112891 6.007117 5.854243 4.737406 3.545488 35 H 6.804307 8.074510 8.404142 7.546732 6.171444 36 H 2.932484 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676761 7.403525 6.419218 42 H 11.928309 12.926135 12.755882 11.546296 10.425417 43 H 11.064423 12.225353 12.329758 11.281034 10.016774 44 H 7.100231 8.259290 8.573394 7.796345 6.559610 45 H 5.426205 6.528704 6.830068 6.111416 4.920038 46 H 6.442879 7.429724 7.308386 6.150475 4.920324 47 H 6.778483 7.934061 8.088425 7.122530 5.810873 48 H 7.832888 8.935625 8.935812 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645121 5.637805 6.466827 7.232430 7.238900 33 H 3.156629 3.668866 4.082635 4.086042 3.621158 34 H 3.196447 3.611175 4.996443 5.879391 5.636559 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302354 8.315330 9.603056 10.032399 9.217267 37 H 8.342477 9.148849 10.519220 11.167781 10.526096 38 H 10.060718 10.638000 12.023839 12.856387 12.392937 39 H 8.154359 8.188486 9.471600 10.606724 10.588464 40 H 5.900466 6.128602 7.467397 8.477622 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988566 4.928003 4.985125 4.051197 45 H 3.462574 4.491584 5.717453 6.140465 5.434905 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008387 4.727613 5.639643 5.960344 5.406270 48 H 2.666761 3.192209 3.928297 4.235705 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495156 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435994 5.005970 4.958745 0.000000 35 H 2.832796 7.123842 4.789511 3.483054 0.000000 36 H 7.857476 8.728010 8.554345 5.229405 5.206397 37 H 9.148617 8.359687 9.279016 5.640856 6.817416 38 H 11.046503 9.108853 10.906911 7.030400 8.943287 39 H 9.448899 7.389583 9.498275 5.025221 8.085039 40 H 7.131757 6.464424 7.579292 2.761439 5.629921 41 H 3.369445 5.293484 4.221891 3.170551 4.522596 42 H 3.390731 8.017051 4.853240 6.933336 6.064454 43 H 2.136240 8.028709 4.130994 6.557886 4.576310 44 H 2.806423 5.154479 2.687430 3.641697 2.564510 45 H 4.106437 4.594269 3.791858 2.555329 3.019868 46 H 4.248283 7.414985 6.252131 2.655726 3.062789 47 H 4.428776 8.594209 6.840478 3.887189 2.514402 48 H 3.065554 7.890619 5.742586 3.750286 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811205 10.096625 7.340882 5.439273 42 H 11.095207 12.250928 13.927998 11.582122 9.496002 43 H 9.728920 11.173584 13.144600 11.552264 9.241162 44 H 6.036950 7.111114 9.066903 8.311488 6.116862 45 H 4.829003 5.526255 7.347012 6.683734 4.608243 46 H 5.810310 6.879192 8.455288 6.376668 4.040562 47 H 5.373037 6.965497 8.863762 7.540650 5.153434 48 H 6.703479 8.112982 9.925167 8.087684 5.702441 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985225 4.530360 0.000000 45 H 4.567434 7.199675 6.085396 1.772527 0.000000 46 H 3.495125 6.394538 6.057684 4.767557 4.406540 47 H 4.897052 6.874103 5.985670 4.912786 4.822189 48 H 3.556634 5.132394 4.544117 4.416968 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583822568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000008 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2625. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1615 1400. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2359 1319. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000068 -0.000000078 -0.000000236 2 9 0.000000149 0.000000589 0.000000302 3 9 0.000000219 0.000000894 0.000000231 4 8 0.000000049 0.000000177 -0.000000028 5 7 0.000000206 0.000000135 0.000000447 6 7 0.000000070 -0.000000222 0.000000525 7 7 0.000000095 0.000000083 0.000000739 8 7 -0.000000097 -0.000000153 -0.000000237 9 7 -0.000000405 -0.000001294 -0.000000631 10 6 0.000000124 -0.000000173 0.000000728 11 6 0.000000208 0.000000147 0.000000683 12 6 0.000000050 0.000000077 0.000000351 13 6 0.000000050 0.000000257 0.000000085 14 6 0.000000027 0.000000269 -0.000000067 15 6 0.000000026 0.000000417 -0.000000303 16 6 -0.000000030 0.000000005 -0.000000172 17 6 -0.000000148 -0.000000365 -0.000000290 18 6 -0.000000136 -0.000000341 -0.000000333 19 6 -0.000000443 -0.000001096 -0.000000642 20 6 -0.000000202 -0.000000566 -0.000000372 21 6 -0.000000254 -0.000000796 -0.000000375 22 6 -0.000000264 -0.000001007 -0.000000479 23 6 -0.000000286 -0.000000952 -0.000000507 24 6 -0.000000261 -0.000000714 -0.000000427 25 6 -0.000000193 -0.000000529 -0.000000422 26 6 0.000000146 0.000000479 0.000000215 27 6 0.000000152 0.000000579 0.000000174 28 6 0.000000238 0.000000803 0.000000235 29 6 0.000000263 0.000000959 0.000000366 30 6 0.000000268 0.000000874 0.000000365 31 6 0.000000244 0.000000657 0.000000257 32 1 0.000000143 -0.000000271 0.000000729 33 1 0.000000264 0.000000310 0.000000767 34 1 -0.000000011 -0.000000016 -0.000000068 35 1 0.000000061 0.000000314 0.000000001 36 1 -0.000000189 -0.000000487 -0.000000365 37 1 -0.000000258 -0.000000831 -0.000000356 38 1 -0.000000356 -0.000001161 -0.000000487 39 1 -0.000000271 -0.000000667 -0.000000532 40 1 -0.000000166 -0.000000336 -0.000000413 41 1 0.000000123 0.000000462 0.000000089 42 1 0.000000327 0.000001132 0.000000415 43 1 0.000000311 0.000000978 0.000000453 44 1 0.000000160 0.000000178 0.000000421 45 1 0.000000043 -0.000000120 0.000000259 46 1 -0.000000023 0.000000355 -0.000000386 47 1 -0.000000020 0.000000434 -0.000000452 48 1 0.000000066 0.000000613 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000443 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 0.000000020 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= 1.50D-11 DEPred=-1.82D-11 R=-8.24D-01 Trust test=-8.24D-01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.03496969D-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= 2.33368419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11693 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94040 0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 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D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.816066D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977246 6.694370 2 9 0 -2.005371 10.811611 2.790469 3 9 0 2.380429 9.362863 -0.051220 4 8 0 1.084754 8.431525 4.468646 5 7 0 1.112911 11.206998 5.095352 6 7 0 2.111537 10.935094 5.962635 7 7 0 2.702786 12.624636 4.577912 8 7 0 -0.487057 7.380676 6.491407 9 7 0 3.763374 4.203128 11.978400 10 6 0 3.037986 11.809902 5.611588 11 6 0 1.483550 12.211763 4.279368 12 6 0 -0.111173 10.438708 5.109427 13 6 0 -0.054418 9.196618 4.176825 14 6 0 -1.350909 8.340588 4.375885 15 6 0 -1.363110 7.114366 3.453559 16 6 0 -1.472200 7.893352 5.806944 17 6 0 -2.182727 7.278563 8.051755 18 6 0 -0.862548 7.032623 7.771372 19 6 0 2.980397 4.686042 11.266893 20 6 0 0.125102 6.437944 8.682746 21 6 0 -0.109190 6.369113 10.064294 22 6 0 0.820807 5.793648 10.914437 23 6 0 2.016785 5.278598 10.393131 24 6 0 2.266421 5.349693 9.015737 25 6 0 1.326844 5.924533 8.174059 26 6 0 0.065211 9.648515 2.725258 27 6 0 1.182088 9.293444 1.967006 28 6 0 1.293244 9.720936 0.652487 29 6 0 0.324972 10.502241 0.040652 30 6 0 -0.793882 10.863900 0.784493 31 6 0 -0.902676 10.436146 2.097905 32 1 0 3.987982 11.865131 6.126122 33 1 0 0.841862 12.607240 3.504400 34 1 0 0.914043 7.995898 5.326337 35 1 0 -2.211645 8.972415 4.139677 36 1 0 -2.732902 7.070629 8.958190 37 1 0 -1.018914 6.784549 10.485367 38 1 0 0.632222 5.747673 11.981606 39 1 0 3.191816 4.952208 8.612753 40 1 0 1.515712 5.973332 7.107560 41 1 0 1.958474 8.684674 2.413068 42 1 0 0.446206 10.817717 -0.989485 43 1 0 -1.583703 11.472977 0.358737 44 1 0 -0.939513 11.090519 4.826725 45 1 0 -0.259662 10.114526 6.140915 46 1 0 -0.479554 6.497708 3.633353 47 1 0 -2.255039 6.509369 3.635956 48 1 0 -1.366249 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441770 3.897755 5.612008 2.845488 0.000000 6 N 5.920282 5.198732 6.221789 3.090978 1.350321 7 N 7.628562 5.352453 5.672031 4.495792 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376026 9 N 9.350309 12.703092 13.162339 9.025007 10.171307 10 C 7.203518 5.864363 6.203851 4.066309 2.082285 11 C 6.599083 4.043491 5.260667 3.805925 1.346386 12 C 4.088021 3.017385 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879387 2.439124 3.847641 15 C 3.716402 3.810749 5.599402 2.959282 5.057252 16 C 1.738193 4.230795 7.163819 2.935759 4.262558 17 C 1.715142 6.339954 9.530210 4.984418 5.918965 18 C 2.543650 6.355800 8.782930 4.081287 5.337501 19 C 8.190297 11.585778 12.261007 7.989885 9.170512 20 C 3.983503 7.641126 9.482817 4.759614 6.048887 21 C 4.700519 8.731542 10.839020 6.081966 7.041949 22 C 6.074956 9.958218 11.636897 6.969669 7.953077 23 C 6.765799 10.227045 11.220425 6.775629 8.001836 24 C 6.297189 9.318515 9.916060 5.618724 7.141991 25 C 4.981781 7.998139 8.977047 4.480368 6.117895 26 C 5.265522 2.375786 3.626384 2.357951 3.023886 27 C 6.424482 3.625302 2.348207 2.647751 3.667836 28 C 7.594248 4.079387 1.343648 4.033500 4.688278 29 C 7.840136 3.617692 2.351920 4.946945 5.164060 30 C 6.926089 2.344009 3.609401 4.797782 4.726212 31 C 5.605757 1.355196 4.068102 3.686298 3.693438 32 H 7.985899 6.939507 6.856028 4.792244 3.124365 33 H 6.789743 3.441034 5.053276 4.292477 2.136650 34 H 4.112714 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290317 6.229223 3.356639 4.118172 36 H 2.449579 7.250174 10.609899 6.048350 6.842612 37 H 4.424841 8.740812 11.367626 6.583227 7.290747 38 H 6.772131 10.820229 12.685217 7.990770 8.800896 39 H 7.122529 9.759219 9.755852 5.806804 7.471034 40 H 4.925249 7.378634 7.967734 3.632121 5.621609 41 H 6.562392 4.514240 2.590502 2.247860 3.777796 42 H 8.873688 4.505365 2.595797 5.991064 6.133618 43 H 7.366600 2.555098 4.509434 5.767361 5.456921 44 H 4.157025 2.315207 6.148265 3.360971 2.073203 45 H 3.491425 3.841734 6.773301 2.726981 2.042217 46 H 4.211113 4.652776 5.474002 2.623818 5.181774 47 H 3.465804 4.391636 6.574593 3.942369 5.961597 48 H 4.611162 3.471377 4.882540 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434656 6.429282 0.000000 9 N 9.178091 11.261166 7.633483 0.000000 10 C 1.321678 1.358174 5.728704 9.946130 0.000000 11 C 2.204004 1.321411 5.667081 11.340675 2.086282 12 C 2.432036 3.602659 3.376791 10.053724 3.471245 13 C 3.301935 4.417505 2.973569 10.018735 4.295435 14 C 4.608445 5.901383 2.478528 10.053491 5.729355 15 C 5.741654 6.939651 3.172839 10.364799 6.787842 16 C 4.703148 6.428535 1.304543 8.894709 5.976563 17 C 6.014594 8.032205 2.306601 7.760989 7.330982 18 C 5.229339 7.360733 1.378566 6.863255 6.534618 19 C 8.242616 10.384642 6.487647 1.162970 9.095888 20 C 5.618655 7.859343 2.462813 5.393771 6.839213 21 C 6.527129 8.782890 3.732501 4.832395 7.702824 22 C 7.254020 9.505566 4.877742 3.510052 8.320542 23 C 7.185696 9.394235 5.090325 2.592351 8.158673 24 C 6.367270 8.532848 4.251915 3.511815 7.342878 25 C 5.532798 7.727669 2.870872 4.834555 6.643179 26 C 4.040216 4.387075 4.430798 11.355584 4.673317 27 C 4.418590 4.497354 5.187960 11.523991 4.802072 28 C 5.508308 5.082051 6.537528 12.838382 5.656906 29 C 6.200730 5.544843 7.212198 13.928792 6.332910 30 C 5.937986 5.451321 6.692971 13.799928 6.235301 31 C 4.926516 4.892778 5.367634 12.579615 5.455455 32 H 2.100652 2.150704 6.345844 9.643956 1.081798 33 H 3.232811 2.148434 6.164836 12.287107 3.146260 34 H 3.236933 5.018461 1.923270 8.170296 4.374829 35 H 5.085782 6.138599 3.322419 10.949544 6.146257 36 H 6.883025 8.920792 3.350368 7.716594 8.183130 37 H 6.890708 9.102510 4.073077 5.635881 8.091127 38 H 8.082433 10.314772 5.836246 3.491381 9.116767 39 H 6.632123 8.682467 4.892001 3.495051 7.487231 40 H 5.126885 7.214438 2.524153 5.648955 6.214564 41 H 4.205621 4.556737 4.930911 10.716226 4.600319 42 H 7.149760 6.273199 8.285407 14.930587 7.160721 43 H 6.734076 6.123867 7.453804 14.712529 7.004711 44 H 3.259348 3.960020 4.091310 10.986344 4.117526 45 H 2.515492 4.185657 2.765590 9.230692 3.745526 46 H 5.641781 6.968409 2.991347 9.638845 6.671275 47 H 6.638333 7.928670 3.469659 10.542125 7.746928 48 H 6.090846 6.953591 4.180229 11.327963 6.995635 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386290 1.554270 0.000000 14 C 4.798903 2.545023 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969472 2.523073 1.504214 2.481359 17 C 7.211723 4.789066 4.819100 3.915589 4.673557 18 C 6.672462 4.387702 4.272788 3.671321 4.347499 19 C 10.377982 8.975821 8.934454 8.921990 9.263422 20 C 7.387293 5.369408 5.286382 4.934339 5.478751 21 C 8.374887 6.411889 6.531468 6.147078 6.769751 22 C 9.255029 7.492885 7.598793 7.345469 7.885334 23 C 9.259115 7.685862 7.634345 7.544826 7.934191 24 C 8.374609 6.841805 6.603045 6.599906 6.872074 25 C 7.397460 5.642485 5.347177 5.237729 5.561895 26 C 3.316201 2.517892 1.524981 2.537842 2.998739 27 C 3.735570 3.585940 2.534092 3.623080 3.665550 28 C 4.403942 4.727780 3.809470 4.770807 4.657943 29 C 4.715027 5.087901 4.353908 5.125970 5.096593 30 C 4.383787 4.399084 3.851565 4.424419 4.637558 31 C 3.688587 3.113800 2.564737 3.127534 3.617184 32 H 3.130947 4.457736 5.221275 6.632457 7.638490 33 H 1.081084 2.861279 3.589960 4.875659 5.919134 34 H 4.381095 2.658089 1.923804 2.480358 3.077308 35 H 4.916030 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747208 5.878398 4.951789 5.672671 37 H 8.615764 6.563353 6.822466 6.313260 7.047948 38 H 10.091267 8.353759 8.560450 8.276654 8.864354 39 H 8.625400 7.299638 6.944819 7.075911 7.213845 40 H 6.849651 5.155471 4.630776 4.613400 4.789707 41 H 4.018580 3.824974 2.724823 3.863038 3.818561 42 H 5.547996 6.136045 5.437770 6.176810 6.060452 43 H 5.032415 5.080070 4.700885 5.099366 5.350147 44 H 2.725440 1.091295 2.189206 2.816847 4.227861 45 H 3.301900 1.091380 2.177689 2.730020 4.176175 46 H 6.076309 4.224450 2.785716 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248318 5.759070 10.299707 6.767792 27 C 4.873461 7.239192 6.556105 10.533279 7.373755 28 C 6.128309 8.532100 7.909045 11.868541 8.753722 29 C 6.579229 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221718 7.968681 12.739381 9.100330 31 C 4.532894 6.859825 6.616177 11.498360 7.771877 32 H 6.759473 7.926053 7.041847 8.887185 7.135301 33 H 5.733875 7.630294 7.224155 11.294911 8.086360 34 H 2.436320 4.187178 3.172124 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729792 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768500 6.907815 42 H 7.643536 10.058873 9.632880 13.936942 10.622503 43 H 6.519901 8.782623 8.670869 13.633832 9.877282 44 H 3.386216 5.145621 5.014318 9.892360 6.135858 45 H 2.552528 3.923287 3.538360 8.138923 4.486224 46 H 2.767249 4.799251 4.189990 8.574633 5.085818 47 H 2.690992 4.482875 4.394825 9.432153 5.580345 48 H 3.436270 5.707382 5.404081 10.242603 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930657 6.719314 27 C 8.705468 9.614345 9.370982 8.149452 7.063853 28 C 10.088789 10.997928 10.730240 9.486770 8.425429 29 C 10.851020 11.859845 11.718469 10.529489 9.386771 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979628 10.112093 10.194819 9.152682 7.889553 32 H 7.905835 8.355948 8.091687 7.332433 6.823957 33 H 9.102249 10.066486 10.126404 9.223676 8.166976 34 H 5.112892 6.007118 5.854243 4.737405 3.545487 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676760 7.403524 6.419217 42 H 11.928309 12.926135 12.755882 11.546296 10.425416 43 H 11.064423 12.225353 12.329757 11.281034 10.016775 44 H 7.100228 8.259286 8.573389 7.796340 6.559606 45 H 5.426202 6.528700 6.830063 6.111410 4.920032 46 H 6.442880 7.429726 7.308388 6.150478 4.920326 47 H 6.778485 7.934064 8.088429 7.122535 5.810877 48 H 7.832889 8.935626 8.935814 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645121 5.637806 6.466828 7.232430 7.238900 33 H 3.156628 3.668865 4.082634 4.086042 3.621158 34 H 3.196446 3.611174 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315330 9.603056 10.032399 9.217268 37 H 8.342477 9.148849 10.519220 11.167781 10.526097 38 H 10.060718 10.638000 12.023839 12.856387 12.392937 39 H 8.154358 8.188485 9.471599 10.606723 10.588463 40 H 5.900465 6.128601 7.467396 8.477622 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988567 4.928004 4.985127 4.051198 45 H 3.462574 4.491584 5.717453 6.140466 5.434906 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639643 5.960344 5.406271 48 H 2.666761 3.192207 3.928297 4.235705 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495156 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435995 5.005968 4.958743 0.000000 35 H 2.832797 7.123842 4.789512 3.483055 0.000000 36 H 7.857477 8.728009 8.554345 5.229406 5.206396 37 H 9.148617 8.359685 9.279015 5.640858 6.817415 38 H 11.046503 9.108847 10.906907 7.030401 8.943287 39 H 9.448898 7.389568 9.498267 5.025219 8.085039 40 H 7.131756 6.464413 7.579286 2.761437 5.629922 41 H 3.369445 5.293484 4.221890 3.170550 4.522595 42 H 3.390731 8.017051 4.853240 6.933336 6.064455 43 H 2.136240 8.028710 4.130994 6.557886 4.576312 44 H 2.806425 5.154479 2.687430 3.641697 2.564511 45 H 4.106438 4.594269 3.791858 2.555328 3.019869 46 H 4.248285 7.414984 6.252131 2.655726 3.062789 47 H 4.428777 8.594208 6.840477 3.887189 2.514402 48 H 3.065556 7.890618 5.742585 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811205 10.096625 7.340880 5.439271 42 H 11.095207 12.250929 13.927998 11.582122 9.496002 43 H 9.728922 11.173584 13.144600 11.552264 9.241163 44 H 6.036950 7.111112 9.066900 8.311483 6.116857 45 H 4.829003 5.526254 7.347008 6.683728 4.608237 46 H 5.810310 6.879192 8.455289 6.376672 4.040565 47 H 5.373037 6.965498 8.863764 7.540656 5.153439 48 H 6.703479 8.112983 9.925169 8.087687 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985227 4.530361 0.000000 45 H 4.567433 7.199675 6.085397 1.772528 0.000000 46 H 3.495124 6.394539 6.057686 4.767558 4.406539 47 H 4.897050 6.874103 5.985672 4.912787 4.822189 48 H 3.556632 5.132394 4.544119 4.416969 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584857715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3164 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3117 1483. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 2 cycles NFock= 2 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 -0.000000074 -0.000000064 -0.000000224 2 9 0.000000148 0.000000575 0.000000384 3 9 0.000000215 0.000000895 0.000000241 4 8 0.000000066 0.000000120 0.000000022 5 7 0.000000178 0.000000086 0.000000438 6 7 0.000000023 -0.000000158 0.000000510 7 7 0.000000137 0.000000116 0.000000709 8 7 -0.000000108 -0.000000142 -0.000000222 9 7 -0.000000439 -0.000001291 -0.000000662 10 6 0.000000174 -0.000000182 0.000000733 11 6 0.000000196 0.000000103 0.000000753 12 6 0.000000085 0.000000070 0.000000322 13 6 0.000000052 0.000000239 0.000000121 14 6 0.000000040 0.000000252 -0.000000095 15 6 0.000000015 0.000000421 -0.000000308 16 6 -0.000000001 0.000000014 -0.000000175 17 6 -0.000000126 -0.000000355 -0.000000293 18 6 -0.000000136 -0.000000362 -0.000000319 19 6 -0.000000267 -0.000001188 -0.000000485 20 6 -0.000000210 -0.000000558 -0.000000371 21 6 -0.000000270 -0.000000774 -0.000000431 22 6 -0.000000361 -0.000000957 -0.000000451 23 6 -0.000000334 -0.000000932 -0.000000547 24 6 -0.000000259 -0.000000708 -0.000000546 25 6 -0.000000233 -0.000000509 -0.000000426 26 6 0.000000075 0.000000515 0.000000229 27 6 0.000000197 0.000000586 0.000000129 28 6 0.000000212 0.000000832 0.000000206 29 6 0.000000259 0.000000954 0.000000388 30 6 0.000000302 0.000000852 0.000000355 31 6 0.000000269 0.000000625 0.000000202 32 1 0.000000136 -0.000000253 0.000000733 33 1 0.000000268 0.000000309 0.000000758 34 1 -0.000000032 0.000000008 -0.000000057 35 1 0.000000054 0.000000351 -0.000000022 36 1 -0.000000185 -0.000000494 -0.000000372 37 1 -0.000000245 -0.000000831 -0.000000353 38 1 -0.000000347 -0.000001167 -0.000000458 39 1 -0.000000250 -0.000000689 -0.000000529 40 1 -0.000000165 -0.000000346 -0.000000406 41 1 0.000000123 0.000000472 0.000000094 42 1 0.000000326 0.000001127 0.000000423 43 1 0.000000311 0.000000969 0.000000463 44 1 0.000000111 0.000000171 0.000000394 45 1 0.000000039 -0.000000102 0.000000246 46 1 -0.000000019 0.000000356 -0.000000390 47 1 -0.000000019 0.000000432 -0.000000448 48 1 0.000000067 0.000000611 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001291 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000024 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 Trust test= 0.00D+00 RLast= 6.77D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-9.90680730D-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= 2.33368414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -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 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.458129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.977260 6.694376 2 9 0 -2.005375 10.811602 2.790462 3 9 0 2.380435 9.362864 -0.051217 4 8 0 1.084756 8.431534 4.468652 5 7 0 1.112904 11.207007 5.095350 6 7 0 2.111524 10.935113 5.962643 7 7 0 2.702781 12.624644 4.577910 8 7 0 -0.487054 7.380679 6.491409 9 7 0 3.763367 4.203100 11.978391 10 6 0 3.037975 11.809920 5.611596 11 6 0 1.483549 12.211765 4.279361 12 6 0 -0.111178 10.438716 5.109423 13 6 0 -0.054417 9.196623 4.176826 14 6 0 -1.350906 8.340589 4.375887 15 6 0 -1.363103 7.114365 3.453565 16 6 0 -1.472196 7.893358 5.806947 17 6 0 -2.182721 7.278575 8.051761 18 6 0 -0.862544 7.032629 7.771375 19 6 0 2.980393 4.686020 11.266886 20 6 0 0.125104 6.437945 8.682747 21 6 0 -0.109183 6.369119 10.064296 22 6 0 0.820812 5.793647 10.914437 23 6 0 2.016783 5.278584 10.393127 24 6 0 2.266415 5.349673 9.015732 25 6 0 1.326839 5.924521 8.174056 26 6 0 0.065212 9.648515 2.725257 27 6 0 1.182092 9.293447 1.967008 28 6 0 1.293247 9.720935 0.652487 29 6 0 0.324972 10.502233 0.040649 30 6 0 -0.793884 10.863890 0.784487 31 6 0 -0.902678 10.436140 2.097901 32 1 0 3.987966 11.865155 6.126137 33 1 0 0.841866 12.607234 3.504383 34 1 0 0.914044 7.995908 5.326342 35 1 0 -2.211644 8.972413 4.139677 36 1 0 -2.732896 7.070644 8.958197 37 1 0 -1.018901 6.784565 10.485372 38 1 0 0.632231 5.747677 11.981606 39 1 0 3.191804 4.952178 8.612745 40 1 0 1.515703 5.973315 7.107556 41 1 0 1.958480 8.684681 2.413073 42 1 0 0.446206 10.817706 -0.989489 43 1 0 -1.583708 11.472962 0.358728 44 1 0 -0.939518 11.090525 4.826715 45 1 0 -0.259670 10.114538 6.140911 46 1 0 -0.479545 6.497709 3.633362 47 1 0 -2.255031 6.509366 3.635963 48 1 0 -1.366241 7.421428 2.404888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642853 4.246170 4.793263 0.000000 5 N 5.441761 3.897758 5.612008 2.845486 0.000000 6 N 5.920269 5.198735 6.221799 3.090982 1.350321 7 N 7.628553 5.352460 5.672030 4.495788 2.192064 8 N 2.556261 5.270061 7.413333 2.768832 4.376030 9 N 9.350309 12.703100 13.162338 9.025010 10.171329 10 C 7.203506 5.864368 6.203861 4.066309 2.082285 11 C 6.599076 4.043497 5.260660 3.805918 1.346386 12 C 4.088014 3.017384 5.830763 2.422731 1.445284 13 C 4.036465 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879388 2.439124 3.847641 15 C 3.716406 3.810746 5.599404 2.959283 5.057251 16 C 1.738193 4.230794 7.163819 2.935758 4.262557 17 C 1.715143 6.339953 9.530210 4.984415 5.918961 18 C 2.543650 6.355800 8.782929 4.081286 5.337503 19 C 8.190297 11.585785 12.261006 7.989888 9.170532 20 C 3.983503 7.641128 9.482815 4.759614 6.048895 21 C 4.700519 8.731544 10.839017 6.081964 7.041952 22 C 6.074957 9.958222 11.636894 6.969668 7.953085 23 C 6.765799 10.227051 11.220424 6.775631 8.001853 24 C 6.297188 9.318521 9.916061 5.618730 7.142012 25 C 4.981781 7.998144 8.977047 4.480373 6.117913 26 C 5.265520 2.375785 3.626384 2.357952 3.023887 27 C 6.424481 3.625302 2.348207 2.647751 3.667836 28 C 7.594247 4.079387 1.343648 4.033501 4.688279 29 C 7.840134 3.617692 2.351920 4.946946 5.164062 30 C 6.926086 2.344010 3.609401 4.797782 4.726215 31 C 5.605754 1.355196 4.068102 3.686298 3.693441 32 H 7.985885 6.939513 6.856042 4.792247 3.124366 33 H 6.789740 3.441041 5.053258 4.292468 2.136650 34 H 4.112710 4.783496 5.739078 0.977009 3.225533 35 H 2.843150 2.290315 6.229223 3.356639 4.118172 36 H 2.449580 7.250173 10.609899 6.048347 6.842607 37 H 4.424842 8.740812 11.367621 6.583222 7.290743 38 H 6.772132 10.820233 12.685213 7.990767 8.800901 39 H 7.122528 9.759226 9.755854 5.806813 7.471063 40 H 4.925247 7.378639 7.967737 3.632131 5.621633 41 H 6.562392 4.514240 2.590502 2.247861 3.777795 42 H 8.873687 4.505365 2.595797 5.991065 6.133621 43 H 7.366597 2.555098 4.509434 5.767361 5.456925 44 H 4.157021 2.315205 6.148261 3.360971 2.073203 45 H 3.491415 3.841731 6.773302 2.726983 2.042217 46 H 4.211117 4.652774 5.474004 2.623819 5.181775 47 H 3.465811 4.391632 6.574594 3.942370 5.961596 48 H 4.611166 3.471375 4.882541 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434660 6.429284 0.000000 9 N 9.178116 11.261189 7.633483 0.000000 10 C 1.321678 1.358174 5.728706 9.946155 0.000000 11 C 2.204004 1.321411 5.667083 11.340695 2.086282 12 C 2.432036 3.602659 3.376797 10.053743 3.471245 13 C 3.301938 4.417504 2.973571 10.018741 4.295437 14 C 4.608446 5.901383 2.478528 10.053491 5.729355 15 C 5.741657 6.939650 3.172835 10.364788 6.787844 16 C 4.703145 6.428533 1.304543 8.894709 5.976560 17 C 6.014585 8.032199 2.306601 7.760988 7.330973 18 C 5.229338 7.360733 1.378566 6.863256 6.534616 19 C 8.242639 10.384662 6.487647 1.162970 9.095909 20 C 5.618661 7.859348 2.462813 5.393771 6.839218 21 C 6.527128 8.782890 3.732501 4.832395 7.702821 22 C 7.254025 9.505572 4.877742 3.510052 8.320545 23 C 7.185714 9.394250 5.090325 2.592351 8.158690 24 C 6.367298 8.532870 4.251915 3.511816 7.342903 25 C 5.532821 7.727686 2.870872 4.834555 6.643200 26 C 4.040222 4.387076 4.430799 11.355588 4.673322 27 C 4.418598 4.497353 5.187960 11.523993 4.802079 28 C 5.508317 5.082052 6.537528 12.838384 5.656915 29 C 6.200739 5.544848 7.212197 13.928795 6.332920 30 C 5.937994 5.451328 6.692971 13.799933 6.235310 31 C 4.926522 4.892783 5.367634 12.579621 5.455462 32 H 2.100653 2.150704 6.345845 9.643983 1.081798 33 H 3.232811 2.148434 6.164839 12.287126 3.146260 34 H 3.236938 5.018459 1.923269 8.170299 4.374830 35 H 5.085782 6.138600 3.322420 10.949546 6.146258 36 H 6.883013 8.920785 3.350368 7.716594 8.183118 37 H 6.890696 9.102502 4.073077 5.635882 8.091114 38 H 8.082433 10.314774 5.836246 3.491381 9.116766 39 H 6.632160 8.682497 4.892001 3.495051 7.487268 40 H 5.126916 7.214460 2.524153 5.648955 6.214593 41 H 4.205629 4.556733 4.930911 10.716227 4.600324 42 H 7.149770 6.273205 8.285407 14.930589 7.160732 43 H 6.734083 6.123876 7.453804 14.712535 7.004720 44 H 3.259347 3.960021 4.091318 10.986365 4.117526 45 H 2.515490 4.185657 2.765599 9.230715 3.745525 46 H 5.641786 6.968407 2.991341 9.638831 6.671277 47 H 6.638334 7.928669 3.469654 10.542111 7.746929 48 H 6.090850 6.953591 4.180225 11.327951 6.995638 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386287 1.554270 0.000000 14 C 4.798902 2.545022 1.566302 0.000000 15 C 5.896513 3.919247 2.563506 1.534423 0.000000 16 C 5.451477 2.969471 2.523072 1.504214 2.481358 17 C 7.211720 4.789064 4.819098 3.915589 4.673558 18 C 6.672464 4.387707 4.272789 3.671321 4.347496 19 C 10.378001 8.975838 8.934460 8.921989 9.263412 20 C 7.387299 5.369418 5.286384 4.934339 5.478745 21 C 8.374890 6.411894 6.531469 6.147078 6.769747 22 C 9.255037 7.492894 7.598795 7.345469 7.885328 23 C 9.259130 7.685878 7.634350 7.544825 7.934182 24 C 8.374628 6.841824 6.603052 6.599905 6.872062 25 C 7.397476 5.642502 5.347184 5.237728 5.561884 26 C 3.316198 2.517892 1.524981 2.537841 2.998738 27 C 3.735564 3.585939 2.534092 3.623081 3.665551 28 C 4.403937 4.727779 3.809470 4.770808 4.657944 29 C 4.715027 5.087900 4.353908 5.125969 5.096592 30 C 4.383789 4.399083 3.851565 4.424418 4.637556 31 C 3.688589 3.113799 2.564737 3.127533 3.617182 32 H 3.130947 4.457737 5.221277 6.632457 7.638494 33 H 1.081084 2.861279 3.589954 4.875657 5.919129 34 H 4.381092 2.658091 1.923805 2.480357 3.077306 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130255 5.747206 5.878396 4.951789 5.672672 37 H 8.615761 6.563353 6.822464 6.313259 7.047947 38 H 10.091272 8.353766 8.560451 8.276653 8.864349 39 H 8.625425 7.299661 6.944828 7.075910 7.213831 40 H 6.849671 5.155491 4.630785 4.613399 4.789694 41 H 4.018571 3.824974 2.724823 3.863039 3.818564 42 H 5.547996 6.136044 5.437770 6.176810 6.060451 43 H 5.032420 5.080070 4.700885 5.099365 5.350145 44 H 2.725442 1.091295 2.189206 2.816848 4.227862 45 H 3.301901 1.091380 2.177689 2.730018 4.176174 46 H 6.076306 4.224451 2.785717 2.169520 1.092367 47 H 6.848963 4.712429 3.515193 2.172167 1.093082 48 H 5.880670 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161024 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299712 6.767793 27 C 4.873461 7.239191 6.556105 10.533281 7.373755 28 C 6.128309 8.532100 7.909044 11.868542 8.753722 29 C 6.579228 8.992131 8.556429 12.919288 9.552185 30 C 5.874460 8.221717 7.968681 12.739385 9.100332 31 C 4.532893 6.859823 6.616178 11.498365 7.771878 32 H 6.759469 7.926041 7.041844 8.887209 7.135304 33 H 5.733875 7.630294 7.224158 11.294928 8.086367 34 H 2.436317 4.187174 3.172122 7.107406 3.783534 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782286 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768501 6.907815 42 H 7.643535 10.058872 9.632880 13.936944 10.622502 43 H 6.519899 8.782622 8.670869 13.633837 9.877283 44 H 3.386219 5.145623 5.014326 9.892380 6.135870 45 H 2.552526 3.923284 3.538365 8.138945 4.486236 46 H 2.767248 4.799251 4.189986 8.574619 5.085810 47 H 2.690992 4.482877 4.394822 9.432139 5.580338 48 H 3.436270 5.707383 5.404078 10.242592 6.527087 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038869 7.930662 6.719319 27 C 8.705467 9.614344 9.370983 8.149455 7.063856 28 C 10.088787 10.997927 10.730240 9.486772 8.425431 29 C 10.851019 11.859845 11.718470 10.529491 9.386773 30 C 10.333762 11.442486 11.463920 10.369446 9.137864 31 C 8.979629 10.112095 10.194823 9.152687 7.889557 32 H 7.905829 8.355949 8.091705 7.332462 6.823979 33 H 9.102254 10.066495 10.126418 9.223692 8.166989 34 H 5.112889 6.007116 5.854245 4.737410 3.545492 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252815 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051274 8.676760 7.403527 6.419220 42 H 11.928308 12.926135 12.755883 11.546298 10.425418 43 H 11.064424 12.225356 12.329761 11.281038 10.016777 44 H 7.100238 8.259300 8.573407 7.796361 6.559624 45 H 5.426210 6.528713 6.830083 6.111434 4.920054 46 H 6.442873 7.429717 7.308375 6.150463 4.920313 47 H 6.778481 7.934057 8.088417 7.122519 5.810863 48 H 7.832885 8.935620 8.935804 7.822507 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391376 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645128 5.637816 6.466841 7.232444 7.238912 33 H 3.156620 3.668850 4.082619 4.086032 3.621154 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104269 36 H 7.302353 8.315329 9.603055 10.032398 9.217267 37 H 8.342475 9.148846 10.519216 11.167779 10.526096 38 H 10.060718 10.637998 12.023837 12.856387 12.392938 39 H 8.154364 8.188490 9.471602 10.606727 10.588468 40 H 5.900471 6.128606 7.467399 8.477625 8.320644 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739526 3.988564 4.928001 4.985123 4.051195 45 H 3.462574 4.491585 5.717453 6.140465 5.434905 46 H 3.324002 3.654301 4.734721 5.439765 5.222876 47 H 4.008387 4.727613 5.639643 5.960343 5.406269 48 H 2.666760 3.192208 3.928297 4.235704 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495165 0.000000 33 H 3.120140 4.161997 0.000000 34 H 4.435994 5.005970 4.958738 0.000000 35 H 2.832797 7.123843 4.789514 3.483054 0.000000 36 H 7.857475 8.727994 8.554346 5.229403 5.206397 37 H 9.148616 8.359668 9.279016 5.640852 6.817416 38 H 11.046505 9.108843 10.906915 7.030398 8.943289 39 H 9.448905 7.389610 9.498287 5.025228 8.085040 40 H 7.131761 6.464444 7.579301 2.761448 5.629921 41 H 3.369445 5.293493 4.221872 3.170551 4.522597 42 H 3.390731 8.017066 4.853230 6.933336 6.064454 43 H 2.136240 8.028721 4.130995 6.557885 4.576310 44 H 2.806422 5.154479 2.687434 3.641700 2.564512 45 H 4.106436 4.594267 3.791860 2.555332 3.019866 46 H 4.248284 7.414988 6.252124 2.655725 3.062789 47 H 4.428775 8.594210 6.840474 3.887188 2.514401 48 H 3.065554 7.890623 5.742579 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811200 10.096621 7.340885 5.439277 42 H 11.095207 12.250926 13.927997 11.582125 9.496004 43 H 9.728920 11.173584 13.144602 11.552269 9.241166 44 H 6.036951 7.111117 9.066912 8.311506 6.116877 45 H 4.828999 5.526254 7.347019 6.683756 4.608262 46 H 5.810310 6.879188 8.455281 6.376655 4.040548 47 H 5.373040 6.965498 8.863759 7.540637 5.153421 48 H 6.703480 8.112981 9.925163 8.087673 5.702431 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473494 5.985223 4.530358 0.000000 45 H 4.567435 7.199675 6.085395 1.772528 0.000000 46 H 3.495128 6.394539 6.057684 4.767559 4.406540 47 H 4.897053 6.874102 5.985668 4.912787 4.822188 48 H 3.556633 5.132393 4.544116 4.416968 4.736582 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2582222615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000009 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1364 253. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000040 -0.000000111 -0.000000169 2 9 0.000000255 0.000000558 0.000000245 3 9 0.000000259 0.000000879 0.000000201 4 8 -0.000000030 0.000000192 0.000000011 5 7 -0.000000033 -0.000000159 0.000000702 6 7 0.000000155 -0.000000115 0.000000417 7 7 0.000000385 -0.000000015 0.000000982 8 7 -0.000000012 -0.000000185 -0.000000244 9 7 -0.000000366 -0.000001313 -0.000000591 10 6 0.000000068 -0.000000049 0.000000582 11 6 0.000000220 0.000000214 0.000000618 12 6 0.000000152 0.000000139 0.000000276 13 6 0.000000112 0.000000227 0.000000085 14 6 0.000000040 0.000000269 -0.000000098 15 6 -0.000000015 0.000000444 -0.000000315 16 6 -0.000000158 0.000000020 -0.000000200 17 6 -0.000000174 -0.000000351 -0.000000377 18 6 -0.000000155 -0.000000359 -0.000000232 19 6 -0.000000522 -0.000001042 -0.000000738 20 6 -0.000000197 -0.000000550 -0.000000407 21 6 -0.000000230 -0.000000834 -0.000000352 22 6 -0.000000254 -0.000001013 -0.000000480 23 6 -0.000000273 -0.000000964 -0.000000451 24 6 -0.000000268 -0.000000714 -0.000000418 25 6 -0.000000179 -0.000000525 -0.000000417 26 6 0.000000250 0.000000465 0.000000111 27 6 0.000000101 0.000000573 0.000000225 28 6 0.000000255 0.000000778 0.000000285 29 6 0.000000330 0.000000955 0.000000283 30 6 0.000000183 0.000000909 0.000000422 31 6 0.000000100 0.000000654 0.000000418 32 1 0.000000050 -0.000000290 0.000000689 33 1 0.000000179 0.000000363 0.000000689 34 1 0.000000003 -0.000000014 -0.000000102 35 1 0.000000103 0.000000337 0.000000002 36 1 -0.000000194 -0.000000475 -0.000000365 37 1 -0.000000258 -0.000000828 -0.000000358 38 1 -0.000000356 -0.000001154 -0.000000513 39 1 -0.000000280 -0.000000656 -0.000000526 40 1 -0.000000160 -0.000000334 -0.000000406 41 1 0.000000097 0.000000475 0.000000083 42 1 0.000000334 0.000001148 0.000000377 43 1 0.000000292 0.000001001 0.000000430 44 1 0.000000138 0.000000148 0.000000442 45 1 0.000000047 -0.000000071 0.000000269 46 1 -0.000000004 0.000000356 -0.000000380 47 1 -0.000000010 0.000000418 -0.000000457 48 1 0.000000062 0.000000603 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001313 RMS 0.000000446 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 0.000000035 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= -2.05D-11 DEPred=-2.46D-12 R= 8.32D+00 Trust test= 8.32D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.55074528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 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2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.973012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977245 6.694369 2 9 0 -2.005372 10.811611 2.790469 3 9 0 2.380428 9.362864 -0.051221 4 8 0 1.084753 8.431524 4.468645 5 7 0 1.112911 11.206995 5.095354 6 7 0 2.111535 10.935091 5.962640 7 7 0 2.702790 12.624630 4.577917 8 7 0 -0.487058 7.380675 6.491406 9 7 0 3.763376 4.203135 11.978400 10 6 0 3.037986 11.809897 5.611594 11 6 0 1.483555 12.211758 4.279370 12 6 0 -0.111173 10.438708 5.109427 13 6 0 -0.054419 9.196618 4.176824 14 6 0 -1.350910 8.340587 4.375884 15 6 0 -1.363112 7.114366 3.453558 16 6 0 -1.472201 7.893351 5.806943 17 6 0 -2.182727 7.278561 8.051754 18 6 0 -0.862548 7.032623 7.771371 19 6 0 2.980400 4.686048 11.266893 20 6 0 0.125102 6.437945 8.682745 21 6 0 -0.109190 6.369114 10.064293 22 6 0 0.820808 5.793650 10.914437 23 6 0 2.016786 5.278601 10.393131 24 6 0 2.266423 5.349697 9.015737 25 6 0 1.326845 5.924536 8.174058 26 6 0 0.065210 9.648515 2.725257 27 6 0 1.182087 9.293444 1.967005 28 6 0 1.293243 9.720937 0.652486 29 6 0 0.324971 10.502243 0.040652 30 6 0 -0.793882 10.863901 0.784493 31 6 0 -0.902677 10.436146 2.097905 32 1 0 3.987981 11.865124 6.126130 33 1 0 0.841869 12.607235 3.504399 34 1 0 0.914042 7.995897 5.326336 35 1 0 -2.211646 8.972415 4.139677 36 1 0 -2.732903 7.070628 8.958189 37 1 0 -1.018915 6.784549 10.485366 38 1 0 0.632222 5.747675 11.981605 39 1 0 3.191819 4.952213 8.612752 40 1 0 1.515713 5.973334 7.107559 41 1 0 1.958473 8.684673 2.413067 42 1 0 0.446205 10.817719 -0.989485 43 1 0 -1.583704 11.472979 0.358738 44 1 0 -0.939513 11.090520 4.826724 45 1 0 -0.259664 10.114525 6.140914 46 1 0 -0.479555 6.497709 3.633351 47 1 0 -2.255041 6.509369 3.635955 48 1 0 -1.366251 7.421433 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441770 3.897757 5.612009 2.845486 0.000000 6 N 5.920280 5.198734 6.221793 3.090978 1.350321 7 N 7.628562 5.352457 5.672032 4.495789 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376023 9 N 9.350309 12.703090 13.162337 9.025005 10.171300 10 C 7.203516 5.864366 6.203856 4.066307 2.082285 11 C 6.599084 4.043495 5.260665 3.805921 1.346386 12 C 4.088022 3.017385 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879387 2.439124 3.847641 15 C 3.716402 3.810748 5.599402 2.959282 5.057251 16 C 1.738193 4.230795 7.163819 2.935759 4.262558 17 C 1.715142 6.339954 9.530210 4.984417 5.918963 18 C 2.543650 6.355799 8.782930 4.081287 5.337499 19 C 8.190297 11.585776 12.261006 7.989884 9.170505 20 C 3.983503 7.641125 9.482816 4.759614 6.048883 21 C 4.700519 8.731541 10.839020 6.081966 7.041945 22 C 6.074956 9.958217 11.636896 6.969668 7.953072 23 C 6.765799 10.227044 11.220424 6.775628 8.001830 24 C 6.297189 9.318514 9.916059 5.618723 7.141984 25 C 4.981781 7.998138 8.977046 4.480367 6.117889 26 C 5.265522 2.375786 3.626384 2.357951 3.023887 27 C 6.424482 3.625302 2.348207 2.647751 3.667836 28 C 7.594248 4.079387 1.343648 4.033500 4.688279 29 C 7.840136 3.617692 2.351920 4.946945 5.164062 30 C 6.926089 2.344010 3.609401 4.797782 4.726213 31 C 5.605757 1.355196 4.068102 3.686298 3.693440 32 H 7.985896 6.939510 6.856033 4.792243 3.124365 33 H 6.789746 3.441038 5.053270 4.292473 2.136650 34 H 4.112714 4.783497 5.739077 0.977009 3.225531 35 H 2.843150 2.290317 6.229223 3.356639 4.118172 36 H 2.449579 7.250174 10.609899 6.048349 6.842610 37 H 4.424841 8.740811 11.367625 6.583227 7.290744 38 H 6.772131 10.820228 12.685216 7.990769 8.800891 39 H 7.122529 9.759217 9.755851 5.806803 7.471027 40 H 4.925249 7.378634 7.967733 3.632119 5.621603 41 H 6.562392 4.514240 2.590502 2.247860 3.777796 42 H 8.873688 4.505365 2.595797 5.991064 6.133620 43 H 7.366600 2.555099 4.509434 5.767361 5.456923 44 H 4.157027 2.315207 6.148264 3.360971 2.073203 45 H 3.491425 3.841732 6.773301 2.726982 2.042217 46 H 4.211113 4.652776 5.474001 2.623818 5.181774 47 H 3.465803 4.391636 6.574593 3.942369 5.961597 48 H 4.611161 3.471377 4.882540 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434653 6.429279 0.000000 9 N 9.178082 11.261153 7.633483 0.000000 10 C 1.321678 1.358174 5.728700 9.946117 0.000000 11 C 2.204004 1.321411 5.667078 11.340666 2.086282 12 C 2.432036 3.602659 3.376791 10.053721 3.471245 13 C 3.301936 4.417504 2.973569 10.018733 4.295435 14 C 4.608445 5.901383 2.478528 10.053491 5.729354 15 C 5.741654 6.939650 3.172840 10.364800 6.787842 16 C 4.703146 6.428534 1.304543 8.894709 5.976561 17 C 6.014590 8.032202 2.306601 7.760989 7.330978 18 C 5.229334 7.360729 1.378566 6.863255 6.534612 19 C 8.242607 10.384631 6.487646 1.162970 9.095875 20 C 5.618648 7.859336 2.462813 5.393771 6.839205 21 C 6.527122 8.782883 3.732501 4.832395 7.702815 22 C 7.254012 9.505558 4.877742 3.510052 8.320532 23 C 7.185687 9.394224 5.090325 2.592351 8.158662 24 C 6.367262 8.532837 4.251915 3.511815 7.342866 25 C 5.532791 7.727659 2.870872 4.834555 6.643170 26 C 4.040218 4.387076 4.430798 11.355582 4.673319 27 C 4.418594 4.497354 5.187960 11.523989 4.802075 28 C 5.508312 5.082053 6.537528 12.838381 5.656910 29 C 6.200734 5.544846 7.212198 13.928791 6.332915 30 C 5.937989 5.451325 6.692971 13.799927 6.235305 31 C 4.926519 4.892781 5.367633 12.579613 5.455459 32 H 2.100652 2.150704 6.345839 9.643940 1.081798 33 H 3.232811 2.148434 6.164834 12.287099 3.146260 34 H 3.236932 5.018457 1.923269 8.170294 4.374826 35 H 5.085782 6.138600 3.322419 10.949544 6.146257 36 H 6.883020 8.920789 3.350368 7.716595 8.183125 37 H 6.890702 9.102505 4.073078 5.635881 8.091120 38 H 8.082425 10.314764 5.836246 3.491381 9.116757 39 H 6.632114 8.682455 4.892001 3.495051 7.487219 40 H 5.126877 7.214428 2.524152 5.648954 6.214555 41 H 4.205624 4.556736 4.930910 10.716224 4.600321 42 H 7.149765 6.273202 8.285407 14.930586 7.160726 43 H 6.734080 6.123872 7.453804 14.712527 7.004716 44 H 3.259348 3.960021 4.091311 10.986342 4.117526 45 H 2.515491 4.185657 2.765590 9.230690 3.745526 46 H 5.641781 6.968407 2.991348 9.638848 6.671274 47 H 6.638332 7.928669 3.469660 10.542128 7.746927 48 H 6.090847 6.953591 4.180230 11.327964 6.995636 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386288 1.554270 0.000000 14 C 4.798903 2.545023 1.566302 0.000000 15 C 5.896514 3.919247 2.563506 1.534423 0.000000 16 C 5.451478 2.969472 2.523073 1.504214 2.481359 17 C 7.211722 4.789066 4.819100 3.915589 4.673558 18 C 6.672459 4.387702 4.272788 3.671321 4.347500 19 C 10.377973 8.975818 8.934452 8.921990 9.263424 20 C 7.387288 5.369407 5.286381 4.934339 5.478752 21 C 8.374883 6.411887 6.531468 6.147078 6.769752 22 C 9.255023 7.492883 7.598792 7.345469 7.885335 23 C 9.259107 7.685860 7.634344 7.544826 7.934193 24 C 8.374601 6.841802 6.603044 6.599906 6.872075 25 C 7.397454 5.642483 5.347176 5.237729 5.561896 26 C 3.316200 2.517892 1.524981 2.537842 2.998739 27 C 3.735568 3.585940 2.534092 3.623080 3.665550 28 C 4.403941 4.727780 3.809470 4.770807 4.657943 29 C 4.715028 5.087901 4.353908 5.125970 5.096593 30 C 4.383789 4.399083 3.851565 4.424419 4.637558 31 C 3.688589 3.113799 2.564737 3.127534 3.617184 32 H 3.130946 4.457736 5.221275 6.632456 7.638490 33 H 1.081084 2.861279 3.589958 4.875659 5.919133 34 H 4.381092 2.658089 1.923804 2.480358 3.077308 35 H 4.916031 2.739053 2.169165 1.093557 2.154789 36 H 8.130257 5.747208 5.878397 4.951789 5.672672 37 H 8.615762 6.563353 6.822465 6.313260 7.047949 38 H 10.091261 8.353757 8.560449 8.276654 8.864355 39 H 8.625390 7.299635 6.944817 7.075911 7.213847 40 H 6.849644 5.155468 4.630775 4.613400 4.789709 41 H 4.018577 3.824974 2.724823 3.863038 3.818561 42 H 5.547997 6.136045 5.437770 6.176811 6.060452 43 H 5.032418 5.080070 4.700885 5.099366 5.350147 44 H 2.725441 1.091295 2.189207 2.816848 4.227862 45 H 3.301900 1.091380 2.177689 2.730019 4.176175 46 H 6.076307 4.224450 2.785716 2.169520 1.092367 47 H 6.848965 4.712429 3.515193 2.172167 1.093082 48 H 5.880673 4.241901 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299706 6.767791 27 C 4.873461 7.239192 6.556105 10.533278 7.373754 28 C 6.128309 8.532100 7.909045 11.868540 8.753722 29 C 6.579229 8.992132 8.556429 12.919284 9.552185 30 C 5.874461 8.221718 7.968681 12.739379 9.100330 31 C 4.532894 6.859825 6.616177 11.498359 7.771876 32 H 6.759470 7.926047 7.041840 8.887170 7.135291 33 H 5.733876 7.630294 7.224154 11.294903 8.086357 34 H 2.436320 4.187177 3.172123 7.107401 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729792 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643536 10.058873 9.632880 13.936941 10.622502 43 H 6.519901 8.782623 8.670869 13.633830 9.877281 44 H 3.386218 5.145622 5.014319 9.892358 6.135858 45 H 2.552527 3.923286 3.538359 8.138921 4.486222 46 H 2.767249 4.799251 4.189991 8.574635 5.085820 47 H 2.690992 4.482875 4.394826 9.432155 5.580347 48 H 3.436270 5.707383 5.404082 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930656 6.719313 27 C 8.705468 9.614344 9.370981 8.149451 7.063852 28 C 10.088788 10.997928 10.730239 9.486769 8.425428 29 C 10.851020 11.859844 11.718468 10.529488 9.386770 30 C 10.333761 11.442484 11.463916 10.369441 9.137861 31 C 8.979628 10.112092 10.194818 9.152681 7.889552 32 H 7.905824 8.355936 8.091674 7.332420 6.823946 33 H 9.102246 10.066482 10.126398 9.223669 8.166970 34 H 5.112892 6.007117 5.854242 4.737403 3.545485 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676759 7.403523 6.419216 42 H 11.928309 12.926134 12.755881 11.546295 10.425416 43 H 11.064422 12.225352 12.329756 11.281033 10.016774 44 H 7.100228 8.259286 8.573388 7.796339 6.559605 45 H 5.426201 6.528699 6.830061 6.111409 4.920031 46 H 6.442882 7.429728 7.308390 6.150480 4.920329 47 H 6.778487 7.934066 8.088431 7.122537 5.810879 48 H 7.832890 8.935627 8.935815 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645124 5.637810 6.466833 7.232436 7.238905 33 H 3.156626 3.668860 4.082629 4.086039 3.621158 34 H 3.196446 3.611174 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342477 9.148849 10.519220 11.167781 10.526096 38 H 10.060717 10.638000 12.023838 12.856386 12.392936 39 H 8.154356 8.188484 9.471597 10.606722 10.588462 40 H 5.900464 6.128599 7.467395 8.477621 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739527 3.988566 4.928003 4.985125 4.051197 45 H 3.462574 4.491585 5.717453 6.140466 5.434906 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008387 4.727612 5.639643 5.960344 5.406272 48 H 2.666761 3.192207 3.928297 4.235705 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495160 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005965 4.958740 0.000000 35 H 2.832797 7.123842 4.789514 3.483055 0.000000 36 H 7.857476 8.728002 8.554346 5.229405 5.206396 37 H 9.148617 8.359676 9.279014 5.640858 6.817415 38 H 11.046502 9.108835 10.906903 7.030400 8.943286 39 H 9.448897 7.389554 9.498258 5.025218 8.085039 40 H 7.131756 6.464402 7.579279 2.761436 5.629922 41 H 3.369445 5.293488 4.221883 3.170550 4.522595 42 H 3.390731 8.017058 4.853237 6.933336 6.064455 43 H 2.136241 8.028715 4.130996 6.557886 4.576312 44 H 2.806424 5.154479 2.687432 3.641698 2.564512 45 H 4.106437 4.594268 3.791859 2.555329 3.019867 46 H 4.248284 7.414983 6.252128 2.655726 3.062789 47 H 4.428777 8.594207 6.840477 3.887189 2.514402 48 H 3.065555 7.890619 5.742584 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811205 10.096624 7.340879 5.439270 42 H 11.095207 12.250928 13.927998 11.582120 9.496001 43 H 9.728922 11.173584 13.144599 11.552262 9.241162 44 H 6.036951 7.111113 9.066899 8.311481 6.116856 45 H 4.829002 5.526253 7.347007 6.683726 4.608235 46 H 5.810311 6.879193 8.455291 6.376675 4.040568 47 H 5.373038 6.965499 8.863766 7.540658 5.153441 48 H 6.703479 8.112983 9.925170 8.087689 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473495 5.985225 4.530360 0.000000 45 H 4.567434 7.199675 6.085396 1.772527 0.000000 46 H 3.495123 6.394539 6.057685 4.767559 4.406539 47 H 4.897050 6.874103 5.985672 4.912788 4.822188 48 H 3.556632 5.132395 4.544118 4.416970 4.736583 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586312706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000011 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1158. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 2 cycles NFock= 2 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 -0.000000094 -0.000000071 -0.000000194 2 9 0.000000268 0.000000524 0.000000288 3 9 0.000000234 0.000000899 0.000000210 4 8 0.000000071 0.000000120 0.000000008 5 7 0.000000146 -0.000000167 0.000000645 6 7 0.000000067 -0.000000034 0.000000447 7 7 0.000000411 -0.000000012 0.000000990 8 7 -0.000000073 -0.000000131 -0.000000184 9 7 -0.000000448 -0.000001275 -0.000000672 10 6 0.000000039 -0.000000089 0.000000551 11 6 0.000000184 0.000000211 0.000000641 12 6 0.000000119 0.000000049 0.000000354 13 6 0.000000063 0.000000238 0.000000098 14 6 0.000000036 0.000000261 -0.000000145 15 6 0.000000026 0.000000422 -0.000000340 16 6 0.000000042 0.000000030 -0.000000140 17 6 -0.000000130 -0.000000328 -0.000000282 18 6 -0.000000205 -0.000000354 -0.000000381 19 6 -0.000000273 -0.000001199 -0.000000484 20 6 -0.000000210 -0.000000568 -0.000000342 21 6 -0.000000279 -0.000000759 -0.000000410 22 6 -0.000000336 -0.000000963 -0.000000468 23 6 -0.000000340 -0.000000933 -0.000000549 24 6 -0.000000251 -0.000000708 -0.000000522 25 6 -0.000000200 -0.000000528 -0.000000441 26 6 0.000000171 0.000000481 0.000000159 27 6 0.000000159 0.000000601 0.000000162 28 6 0.000000283 0.000000741 0.000000341 29 6 0.000000288 0.000000976 0.000000273 30 6 0.000000233 0.000000893 0.000000351 31 6 0.000000075 0.000000670 0.000000450 32 1 0.000000081 -0.000000260 0.000000724 33 1 0.000000172 0.000000354 0.000000643 34 1 -0.000000056 0.000000013 -0.000000044 35 1 0.000000037 0.000000346 -0.000000025 36 1 -0.000000165 -0.000000501 -0.000000392 37 1 -0.000000243 -0.000000829 -0.000000360 38 1 -0.000000348 -0.000001165 -0.000000455 39 1 -0.000000259 -0.000000699 -0.000000533 40 1 -0.000000176 -0.000000351 -0.000000409 41 1 0.000000114 0.000000494 0.000000068 42 1 0.000000323 0.000001139 0.000000389 43 1 0.000000295 0.000000981 0.000000443 44 1 0.000000094 0.000000200 0.000000361 45 1 0.000000026 -0.000000112 0.000000253 46 1 -0.000000014 0.000000349 -0.000000386 47 1 -0.000000027 0.000000435 -0.000000439 48 1 0.000000069 0.000000608 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000445 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 0.000000040 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.41D-11 DEPred=-2.97D-12 R= 4.74D+00 Trust test= 4.74D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.80184725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 -0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 -0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11694 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00001 0.00001 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 -0.00000 0.00000 -0.00000 -0.00000 0.03942 D14 -1.56874 -0.00000 0.00000 -0.00002 -0.00002 -1.56875 D15 2.56798 -0.00000 0.00000 -0.00001 -0.00001 2.56796 D16 0.52850 -0.00000 0.00000 -0.00002 -0.00002 0.52848 D17 1.53702 -0.00000 0.00000 -0.00001 -0.00001 1.53700 D18 -0.60945 -0.00000 0.00000 -0.00001 -0.00001 -0.60946 D19 -2.64893 -0.00000 0.00000 -0.00001 -0.00001 -2.64894 D20 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000021 0.000004 NO Predicted change in Energy=-8.741940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.977263 6.694377 2 9 0 -2.005381 10.811596 2.790457 3 9 0 2.380436 9.362869 -0.051216 4 8 0 1.084755 8.431540 4.468653 5 7 0 1.112901 11.207006 5.095356 6 7 0 2.111506 10.935116 5.962666 7 7 0 2.702792 12.624630 4.577926 8 7 0 -0.487054 7.380679 6.491407 9 7 0 3.763371 4.203100 11.978385 10 6 0 3.037966 11.809914 5.611624 11 6 0 1.483562 12.211754 4.279362 12 6 0 -0.111185 10.438720 5.109419 13 6 0 -0.054420 9.196625 4.176824 14 6 0 -1.350907 8.340588 4.375885 15 6 0 -1.363101 7.114363 3.453564 16 6 0 -1.472196 7.893358 5.806946 17 6 0 -2.182719 7.278580 8.051762 18 6 0 -0.862542 7.032632 7.771374 19 6 0 2.980397 4.686020 11.266881 20 6 0 0.125106 6.437947 8.682745 21 6 0 -0.109174 6.369131 10.064295 22 6 0 0.820821 5.793658 10.914435 23 6 0 2.016786 5.278585 10.393123 24 6 0 2.266412 5.349665 9.015726 25 6 0 1.326837 5.924513 8.174051 26 6 0 0.065210 9.648515 2.725255 27 6 0 1.182091 9.293450 1.967007 28 6 0 1.293246 9.720937 0.652486 29 6 0 0.324970 10.502232 0.040646 30 6 0 -0.793888 10.863886 0.784483 31 6 0 -0.902682 10.436137 2.097897 32 1 0 3.987950 11.865150 6.126179 33 1 0 0.841893 12.607218 3.504370 34 1 0 0.914043 7.995913 5.326343 35 1 0 -2.211646 8.972410 4.139674 36 1 0 -2.732892 7.070650 8.958198 37 1 0 -1.018888 6.784586 10.485373 38 1 0 0.632245 5.747695 11.981606 39 1 0 3.191797 4.952161 8.612737 40 1 0 1.515695 5.973300 7.107550 41 1 0 1.958480 8.684687 2.413073 42 1 0 0.446203 10.817703 -0.989492 43 1 0 -1.583714 11.472955 0.358723 44 1 0 -0.939521 11.090531 4.826703 45 1 0 -0.259687 10.114543 6.140906 46 1 0 -0.479542 6.497709 3.633363 47 1 0 -2.255028 6.509363 3.635962 48 1 0 -1.366238 7.421425 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918719 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642851 4.246169 4.793264 0.000000 5 N 5.441753 3.897767 5.612013 2.845480 0.000000 6 N 5.920249 5.198744 6.221822 3.090984 1.350321 7 N 7.628546 5.352479 5.672033 4.495774 2.192064 8 N 2.556261 5.270061 7.413332 2.768831 4.376024 9 N 9.350309 12.703101 13.162334 9.025009 10.171322 10 C 7.203489 5.864382 6.203881 4.066304 2.082285 11 C 6.599074 4.043514 5.260650 3.805903 1.346386 12 C 4.088010 3.017383 5.830762 2.422731 1.445284 13 C 4.036463 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007956 5.879388 2.439125 3.847640 15 C 3.716409 3.810744 5.599405 2.959284 5.057251 16 C 1.738193 4.230793 7.163819 2.935757 4.262551 17 C 1.715143 6.339952 9.530209 4.984413 5.918950 18 C 2.543650 6.355800 8.782928 4.081284 5.337494 19 C 8.190297 11.585786 12.261003 7.989886 9.170524 20 C 3.983503 7.641128 9.482814 4.759613 6.048886 21 C 4.700520 8.731542 10.839013 6.081958 7.041936 22 C 6.074957 9.958221 11.636889 6.969663 7.953071 23 C 6.765799 10.227052 11.220421 6.775630 8.001845 24 C 6.297188 9.318524 9.916060 5.618732 7.142012 25 C 4.981780 7.998147 8.977048 4.480376 6.117913 26 C 5.265519 2.375785 3.626384 2.357952 3.023892 27 C 6.424481 3.625302 2.348207 2.647752 3.667839 28 C 7.594247 4.079387 1.343648 4.033502 4.688284 29 C 7.840134 3.617693 2.351920 4.946947 5.164071 30 C 6.926086 2.344010 3.609401 4.797782 4.726224 31 C 5.605753 1.355195 4.068102 3.686298 3.693449 32 H 7.985863 6.939527 6.856072 4.792244 3.124365 33 H 6.789747 3.441061 5.053228 4.292448 2.136650 34 H 4.112708 4.783496 5.739078 0.977009 3.225526 35 H 2.843150 2.290314 6.229224 3.356640 4.118174 36 H 2.449580 7.250172 10.609898 6.048345 6.842595 37 H 4.424843 8.740808 11.367615 6.583214 7.290721 38 H 6.772133 10.820230 12.685206 7.990761 8.800883 39 H 7.122527 9.759231 9.755856 5.806818 7.471068 40 H 4.925246 7.378644 7.967741 3.632139 5.621641 41 H 6.562392 4.514240 2.590502 2.247862 3.777795 42 H 8.873687 4.505366 2.595797 5.991066 6.133630 43 H 7.366596 2.555099 4.509434 5.767361 5.456936 44 H 4.157026 2.315202 6.148254 3.360971 2.073204 45 H 3.491403 3.841724 6.773304 2.726987 2.042216 46 H 4.211119 4.652773 5.474006 2.623821 5.181773 47 H 3.465815 4.391630 6.574595 3.942371 5.961595 48 H 4.611169 3.471373 4.882542 3.359588 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434647 6.429272 0.000000 9 N 9.178103 11.261163 7.633483 0.000000 10 C 1.321677 1.358173 5.728691 9.946129 0.000000 11 C 2.204004 1.321411 5.667076 11.340681 2.086282 12 C 2.432036 3.602659 3.376800 10.053748 3.471245 13 C 3.301942 4.417501 2.973571 10.018742 4.295438 14 C 4.608444 5.901382 2.478528 10.053490 5.729353 15 C 5.741658 6.939648 3.172833 10.364784 6.787843 16 C 4.703133 6.428526 1.304543 8.894709 5.976548 17 C 6.014561 8.032185 2.306602 7.760988 7.330949 18 C 5.229318 7.360717 1.378566 6.863255 6.534593 19 C 8.242624 10.384638 6.487646 1.162970 9.095884 20 C 5.618642 7.859328 2.462813 5.393771 6.839193 21 C 6.527097 8.782862 3.732500 4.832395 7.702785 22 C 7.253997 9.505542 4.877741 3.510052 8.320509 23 C 7.185698 9.394227 5.090325 2.592351 8.158664 24 C 6.367294 8.532855 4.251915 3.511815 7.342890 25 C 5.532817 7.727673 2.870873 4.834555 6.643188 26 C 4.040235 4.387082 4.430798 11.355588 4.673335 27 C 4.418616 4.497353 5.187960 11.523991 4.802093 28 C 5.508338 5.082059 6.537527 12.838381 5.656936 29 C 6.200760 5.544864 7.212197 13.928794 6.332944 30 C 5.938011 5.451348 6.692971 13.799933 6.235333 31 C 4.926535 4.892799 5.367634 12.579621 5.455479 32 H 2.100652 2.150704 6.345827 9.643950 1.081798 33 H 3.232811 2.148435 6.164835 12.287114 3.146260 34 H 3.236934 5.018443 1.923267 8.170298 4.374819 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882986 8.920770 3.350368 7.716593 8.183092 37 H 6.890656 9.102469 4.073075 5.635882 8.091071 38 H 8.082399 10.314740 5.836245 3.491381 9.116724 39 H 6.632167 8.682488 4.892002 3.495051 7.487263 40 H 5.126925 7.214456 2.524154 5.648955 6.214593 41 H 4.205646 4.556724 4.930910 10.716224 4.600333 42 H 7.149792 6.273223 8.285406 14.930587 7.160758 43 H 6.734100 6.123901 7.453804 14.712535 7.004744 44 H 3.259345 3.960024 4.091328 10.986376 4.117526 45 H 2.515486 4.185657 2.765603 9.230727 3.745523 46 H 5.641787 6.968400 2.991339 9.638825 6.671275 47 H 6.638333 7.928667 3.469653 10.542106 7.746927 48 H 6.090856 6.953592 4.180224 11.327947 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386282 1.554270 0.000000 14 C 4.798902 2.545022 1.566302 0.000000 15 C 5.896510 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969471 2.523072 1.504214 2.481359 17 C 7.211714 4.789062 4.819097 3.915589 4.673559 18 C 6.672455 4.387707 4.272788 3.671320 4.347495 19 C 10.377986 8.975844 8.934460 8.921989 9.263408 20 C 7.387288 5.369420 5.286384 4.934339 5.478743 21 C 8.374873 6.411892 6.531466 6.147077 6.769746 22 C 9.255019 7.492893 7.598792 7.345468 7.885326 23 C 9.259117 7.685882 7.634351 7.544824 7.934178 24 C 8.374621 6.841833 6.603056 6.599905 6.872057 25 C 7.397470 5.642512 5.347188 5.237728 5.561879 26 C 3.316198 2.517891 1.524981 2.537841 2.998739 27 C 3.735555 3.585939 2.534092 3.623081 3.665552 28 C 4.403932 4.727778 3.809470 4.770808 4.657944 29 C 4.715031 5.087900 4.353908 5.125970 5.096592 30 C 4.383801 4.399082 3.851564 4.424418 4.637556 31 C 3.688599 3.113798 2.564737 3.127533 3.617182 32 H 3.130946 4.457736 5.221280 6.632455 7.638494 33 H 1.081085 2.861280 3.589946 4.875658 5.919125 34 H 4.381077 2.658092 1.923805 2.480357 3.077306 35 H 4.916038 2.739052 2.169165 1.093557 2.154789 36 H 8.130249 5.747203 5.878395 4.951789 5.672674 37 H 8.615741 6.563346 6.822458 6.313258 7.047948 38 H 10.091251 8.353763 8.560447 8.276652 8.864348 39 H 8.625421 7.299675 6.944834 7.075910 7.213825 40 H 6.849671 5.155506 4.630793 4.613400 4.789687 41 H 4.018555 3.824974 2.724824 3.863040 3.818565 42 H 5.548001 6.136043 5.437770 6.176810 6.060451 43 H 5.032436 5.080069 4.700884 5.099364 5.350144 44 H 2.725446 1.091295 2.189207 2.816853 4.227865 45 H 3.301902 1.091380 2.177689 2.730014 4.176172 46 H 6.076298 4.224452 2.785718 2.169520 1.092367 47 H 6.848962 4.712428 3.515193 2.172166 1.093082 48 H 5.880669 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611816 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979391 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486655 3.719371 1.402333 26 C 3.865361 6.248316 5.759070 10.299711 6.767793 27 C 4.873461 7.239190 6.556103 10.533279 7.373753 28 C 6.128309 8.532099 7.909043 11.868540 8.753720 29 C 6.579228 8.992130 8.556428 12.919286 9.552184 30 C 5.874459 8.221716 7.968680 12.739385 9.100331 31 C 4.532892 6.859823 6.616177 11.498365 7.771878 32 H 6.759455 7.926010 7.041816 8.887175 7.135273 33 H 5.733876 7.630297 7.224156 11.294917 8.086362 34 H 2.436316 4.187171 3.172119 7.107405 3.783532 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829342 2.742443 2.729792 4.583559 2.162950 38 H 6.867239 5.070631 4.648817 2.674286 3.408243 39 H 6.186755 5.883225 4.633996 2.675818 3.408380 40 H 3.782287 4.034049 2.686793 4.593743 2.151946 41 H 4.890206 7.135928 6.276849 9.768498 6.907813 42 H 7.643535 10.058872 9.632879 13.936942 10.622502 43 H 6.519899 8.782622 8.670868 13.633837 9.877283 44 H 3.386227 5.145631 5.014335 9.892391 6.135880 45 H 2.552522 3.923278 3.538366 8.138957 4.486242 46 H 2.767248 4.799252 4.189984 8.574613 5.085807 47 H 2.690992 4.482880 4.394822 9.432135 5.580337 48 H 3.436270 5.707385 5.404077 10.242588 6.527085 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040291 9.082596 9.038868 7.930664 6.719321 27 C 8.705462 9.614340 9.370981 8.149456 7.063857 28 C 10.088782 10.997923 10.730238 9.486772 8.425432 29 C 10.851016 11.859841 11.718469 10.529492 9.386774 30 C 10.333759 11.442484 11.463919 10.369447 9.137866 31 C 8.979626 10.112093 10.194823 9.152689 7.889560 32 H 7.905783 8.355903 8.091671 7.332443 6.823963 33 H 9.102246 10.066485 10.126409 9.223686 8.166984 34 H 5.112884 6.007112 5.854244 4.737413 3.545495 35 H 6.804307 8.074510 8.404143 7.546733 6.171445 36 H 2.932486 4.252816 5.275409 5.287546 4.290677 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257009 9.051269 8.676758 7.403528 6.419221 42 H 11.928305 12.926131 12.755881 11.546298 10.425419 43 H 11.064422 12.225354 12.329761 11.281040 10.016780 44 H 7.100244 8.259307 8.573418 7.796375 6.559638 45 H 5.426209 6.528716 6.830093 6.111451 4.920070 46 H 6.442872 7.429714 7.308370 6.150456 4.920306 47 H 6.778482 7.934057 8.088414 7.122512 5.810857 48 H 7.832884 8.935618 8.935801 7.822502 6.540386 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645143 5.637836 6.466868 7.232474 7.238938 33 H 3.156609 3.668825 4.082595 4.086020 3.621156 34 H 3.196447 3.611175 4.996442 5.879391 5.636559 35 H 2.764375 4.042400 5.000504 5.057351 4.104269 36 H 7.302352 8.315328 9.603055 10.032398 9.217266 37 H 8.342469 9.148839 10.519210 11.167774 10.526091 38 H 10.060713 10.637993 12.023831 12.856382 12.392935 39 H 8.154369 8.188493 9.471605 10.606730 10.588472 40 H 5.900477 6.128610 7.467403 8.477628 8.320648 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164844 1.084464 44 H 2.739521 3.988558 4.927994 4.985115 4.051188 45 H 3.462573 4.491587 5.717454 6.140464 5.434902 46 H 3.324002 3.654303 4.734723 5.439766 5.222876 47 H 4.008387 4.727614 5.639644 5.960343 5.406268 48 H 2.666760 3.192209 3.928297 4.235704 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495184 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005960 4.958722 0.000000 35 H 2.832796 7.123843 4.789524 3.483054 0.000000 36 H 7.857474 8.727959 8.554351 5.229399 5.206397 37 H 9.148611 8.359613 9.279006 5.640845 6.817415 38 H 11.046501 9.108788 10.906903 7.030392 8.943288 39 H 9.448909 7.389603 9.498281 5.025233 8.085041 40 H 7.131766 6.464443 7.579300 2.761457 5.629922 41 H 3.369445 5.293509 4.221842 3.170552 4.522598 42 H 3.390731 8.017100 4.853219 6.933336 6.064455 43 H 2.136241 8.028748 4.131007 6.557885 4.576310 44 H 2.806416 5.154478 2.687441 3.641703 2.564517 45 H 4.106433 4.594264 3.791864 2.555338 3.019858 46 H 4.248284 7.414987 6.252114 2.655725 3.062789 47 H 4.428774 8.594207 6.840473 3.887188 2.514400 48 H 3.065553 7.890629 5.742574 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313418 0.000000 38 H 4.713316 2.457660 0.000000 39 H 6.301530 4.959276 4.305051 0.000000 40 H 4.762307 4.300231 4.958609 2.473384 0.000000 41 H 8.212962 8.811194 10.096615 7.340888 5.439282 42 H 11.095206 12.250921 13.927993 11.582127 9.496007 43 H 9.728920 11.173580 13.144599 11.552272 9.241169 44 H 6.036959 7.111119 9.066916 8.311523 6.116894 45 H 4.828992 5.526246 7.347018 6.683777 4.608284 46 H 5.810311 6.879189 8.455280 6.376646 4.040539 47 H 5.373043 6.965502 8.863761 7.540628 5.153411 48 H 6.703482 8.112982 9.925162 8.087666 5.702425 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473489 5.985215 4.530351 0.000000 45 H 4.567439 7.199674 6.085390 1.772528 0.000000 46 H 3.495130 6.394540 6.057684 4.767562 4.406540 47 H 4.897054 6.874102 5.985667 4.912792 4.822184 48 H 3.556635 5.132393 4.544115 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722152 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584643306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000008 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2273 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1103 309. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000007 -0.000000124 -0.000000186 2 9 0.000000104 0.000000633 0.000000322 3 9 0.000000223 0.000000880 0.000000257 4 8 -0.000000093 0.000000206 0.000000046 5 7 0.000000126 0.000000326 0.000000389 6 7 0.000000060 -0.000000444 0.000000581 7 7 -0.000000141 0.000000071 0.000000574 8 7 -0.000000045 -0.000000204 -0.000000272 9 7 -0.000000350 -0.000001334 -0.000000573 10 6 0.000000203 -0.000000111 0.000000774 11 6 0.000000195 0.000000166 0.000000636 12 6 0.000000165 0.000000191 0.000000279 13 6 0.000000148 0.000000137 0.000000176 14 6 0.000000029 0.000000202 -0.000000028 15 6 -0.000000040 0.000000477 -0.000000285 16 6 -0.000000213 0.000000073 -0.000000277 17 6 -0.000000140 -0.000000358 -0.000000418 18 6 -0.000000102 -0.000000397 -0.000000094 19 6 -0.000000473 -0.000001057 -0.000000707 20 6 -0.000000212 -0.000000526 -0.000000451 21 6 -0.000000232 -0.000000830 -0.000000422 22 6 -0.000000322 -0.000000987 -0.000000440 23 6 -0.000000268 -0.000000966 -0.000000433 24 6 -0.000000264 -0.000000703 -0.000000499 25 6 -0.000000242 -0.000000497 -0.000000411 26 6 0.000000162 0.000000512 0.000000187 27 6 0.000000165 0.000000550 0.000000157 28 6 0.000000099 0.000000945 0.000000063 29 6 0.000000268 0.000000918 0.000000489 30 6 0.000000345 0.000000821 0.000000422 31 6 0.000000304 0.000000647 0.000000019 32 1 0.000000182 -0.000000295 0.000000752 33 1 0.000000368 0.000000259 0.000000933 34 1 0.000000031 -0.000000002 -0.000000173 35 1 0.000000129 0.000000331 0.000000015 36 1 -0.000000217 -0.000000479 -0.000000341 37 1 -0.000000262 -0.000000838 -0.000000352 38 1 -0.000000357 -0.000001162 -0.000000500 39 1 -0.000000259 -0.000000656 -0.000000521 40 1 -0.000000147 -0.000000332 -0.000000398 41 1 0.000000125 0.000000435 0.000000136 42 1 0.000000331 0.000001127 0.000000456 43 1 0.000000338 0.000000970 0.000000459 44 1 0.000000177 0.000000100 0.000000501 45 1 0.000000042 -0.000000044 0.000000283 46 1 0.000000002 0.000000359 -0.000000379 47 1 0.000000008 0.000000411 -0.000000472 48 1 0.000000060 0.000000598 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001334 RMS 0.000000450 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 0.000000062 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= 5.91D-12 DEPred=-8.74D-12 R=-6.76D-01 Trust test=-6.76D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.94839858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 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0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.392260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977244 6.694370 2 9 0 -2.005370 10.811613 2.790469 3 9 0 2.380430 9.362863 -0.051218 4 8 0 1.084753 8.431522 4.468645 5 7 0 1.112912 11.206996 5.095351 6 7 0 2.111543 10.935090 5.962627 7 7 0 2.702783 12.624637 4.577908 8 7 0 -0.487058 7.380675 6.491407 9 7 0 3.763375 4.203133 11.978402 10 6 0 3.037990 11.809900 5.611579 11 6 0 1.483547 12.211764 4.279369 12 6 0 -0.111171 10.438706 5.109429 13 6 0 -0.054418 9.196617 4.176826 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363113 7.114367 3.453559 16 6 0 -1.472201 7.893351 5.806944 17 6 0 -2.182728 7.278561 8.051755 18 6 0 -0.862549 7.032622 7.771372 19 6 0 2.980398 4.686046 11.266894 20 6 0 0.125101 6.437944 8.682746 21 6 0 -0.109193 6.369109 10.064294 22 6 0 0.820805 5.793645 10.914438 23 6 0 2.016785 5.278600 10.393133 24 6 0 2.266423 5.349698 9.015739 25 6 0 1.326845 5.924537 8.174060 26 6 0 0.065211 9.648514 2.725259 27 6 0 1.182088 9.293443 1.967007 28 6 0 1.293245 9.720937 0.652488 29 6 0 0.324974 10.502244 0.040654 30 6 0 -0.793879 10.863903 0.784494 31 6 0 -0.902675 10.436147 2.097906 32 1 0 3.987988 11.865127 6.126107 33 1 0 0.841854 12.607244 3.504405 34 1 0 0.914042 7.995894 5.326336 35 1 0 -2.211645 8.972416 4.139678 36 1 0 -2.732904 7.070627 8.958189 37 1 0 -1.018919 6.784542 10.485367 38 1 0 0.632218 5.747669 11.981606 39 1 0 3.191820 4.952217 8.612755 40 1 0 1.515715 5.973338 7.107561 41 1 0 1.958473 8.684672 2.413069 42 1 0 0.446209 10.817720 -0.989483 43 1 0 -1.583700 11.472981 0.358739 44 1 0 -0.939512 11.090516 4.826731 45 1 0 -0.259657 10.114523 6.140917 46 1 0 -0.479556 6.497709 3.633351 47 1 0 -2.255042 6.509369 3.635956 48 1 0 -1.366253 7.421434 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642856 4.246171 4.793260 0.000000 5 N 5.441773 3.897754 5.612005 2.845489 0.000000 6 N 5.920289 5.198731 6.221779 3.090976 1.350321 7 N 7.628565 5.352448 5.672027 4.495796 2.192064 8 N 2.556261 5.270061 7.413333 2.768832 4.376027 9 N 9.350309 12.703091 13.162337 9.025006 10.171305 10 C 7.203524 5.864360 6.203841 4.066310 2.082285 11 C 6.599083 4.043487 5.260668 3.805929 1.346386 12 C 4.088023 3.017387 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499594 14 C 2.847954 3.007961 5.879388 2.439124 3.847642 15 C 3.716401 3.810749 5.599403 2.959281 5.057252 16 C 1.738193 4.230797 7.163819 2.935760 4.262560 17 C 1.715142 6.339956 9.530210 4.984418 5.918967 18 C 2.543650 6.355801 8.782930 4.081288 5.337503 19 C 8.190297 11.585777 12.261005 7.989884 9.170509 20 C 3.983503 7.641126 9.482816 4.759614 6.048887 21 C 4.700518 8.731543 10.839021 6.081968 7.041952 22 C 6.074956 9.958219 11.636896 6.969670 7.953079 23 C 6.765799 10.227045 11.220424 6.775629 8.001835 24 C 6.297189 9.318514 9.916058 5.618722 7.141986 25 C 4.981782 7.998138 8.977045 4.480366 6.117891 26 C 5.265523 2.375786 3.626384 2.357951 3.023885 27 C 6.424482 3.625302 2.348207 2.647750 3.667834 28 C 7.594249 4.079387 1.343648 4.033499 4.688275 29 C 7.840137 3.617692 2.351920 4.946945 5.164057 30 C 6.926090 2.344009 3.609401 4.797781 4.726209 31 C 5.605758 1.355196 4.068102 3.686298 3.693436 32 H 7.985906 6.939504 6.856013 4.792244 3.124365 33 H 6.789741 3.441029 5.053284 4.292483 2.136650 34 H 4.112715 4.783498 5.739075 0.977009 3.225535 35 H 2.843151 2.290318 6.229223 3.356639 4.118171 36 H 2.449579 7.250176 10.609899 6.048350 6.842614 37 H 4.424840 8.740814 11.367627 6.583229 7.290753 38 H 6.772131 10.820230 12.685217 7.990771 8.800899 39 H 7.122529 9.759217 9.755849 5.806801 7.471028 40 H 4.925249 7.378633 7.967731 3.632117 5.621603 41 H 6.562392 4.514240 2.590502 2.247859 3.777794 42 H 8.873690 4.505365 2.595797 5.991064 6.133615 43 H 7.366602 2.555098 4.509434 5.767361 5.456918 44 H 4.157023 2.315211 6.148267 3.360971 2.073203 45 H 3.491429 3.841738 6.773300 2.726980 2.042217 46 H 4.211113 4.652776 5.474001 2.623816 5.181774 47 H 3.465803 4.391638 6.574594 3.942368 5.961597 48 H 4.611161 3.471377 4.882542 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434659 6.429286 0.000000 9 N 9.178090 11.261168 7.633483 0.000000 10 C 1.321678 1.358174 5.728709 9.946131 0.000000 11 C 2.204004 1.321411 5.667082 11.340674 2.086281 12 C 2.432036 3.602658 3.376790 10.053718 3.471244 13 C 3.301933 4.417505 2.973569 10.018733 4.295434 14 C 4.608446 5.901383 2.478528 10.053491 5.729355 15 C 5.741653 6.939651 3.172840 10.364801 6.787841 16 C 4.703151 6.428537 1.304543 8.894709 5.976566 17 C 6.014601 8.032208 2.306601 7.760989 7.330989 18 C 5.229344 7.360737 1.378566 6.863255 6.534623 19 C 8.242615 10.384645 6.487647 1.162970 9.095890 20 C 5.618658 7.859346 2.462813 5.393771 6.839218 21 C 6.527137 8.782896 3.732501 4.832395 7.702833 22 C 7.254025 9.505572 4.877742 3.510052 8.320550 23 C 7.185697 9.394238 5.090325 2.592351 8.158677 24 C 6.367266 8.532848 4.251915 3.511815 7.342876 25 C 5.532795 7.727668 2.870872 4.834555 6.643179 26 C 4.040211 4.387072 4.430798 11.355582 4.673312 27 C 4.418582 4.497352 5.187960 11.523989 4.802065 28 C 5.508299 5.082046 6.537529 12.838381 5.656897 29 C 6.200722 5.544836 7.212198 13.928791 6.332900 30 C 5.937980 5.451314 6.692971 13.799927 6.235293 31 C 4.926512 4.892773 5.367634 12.579613 5.455450 32 H 2.100652 2.150704 6.345849 9.643959 1.081798 33 H 3.232811 2.148434 6.164837 12.287106 3.146260 34 H 3.236935 5.018466 1.923270 8.170295 4.374833 35 H 5.085782 6.138597 3.322419 10.949544 6.146257 36 H 6.883032 8.920795 3.350368 7.716595 8.183137 37 H 6.890719 9.102519 4.073078 5.635881 8.091140 38 H 8.082440 10.314780 5.836246 3.491381 9.116777 39 H 6.632115 8.682464 4.892001 3.495051 7.487226 40 H 5.126877 7.214434 2.524152 5.648954 6.214559 41 H 4.205612 4.556737 4.930910 10.716224 4.600313 42 H 7.149751 6.273190 8.285408 14.930585 7.160710 43 H 6.734071 6.123858 7.453805 14.712528 7.004703 44 H 3.259349 3.960020 4.091306 10.986337 4.117526 45 H 2.515493 4.185657 2.765589 9.230685 3.745527 46 H 5.641779 6.968409 2.991349 9.638849 6.671274 47 H 6.638333 7.928670 3.469660 10.542128 7.746928 48 H 6.090844 6.953590 4.180230 11.327966 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386291 1.554270 0.000000 14 C 4.798903 2.545023 1.566302 0.000000 15 C 5.896515 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969472 2.523073 1.504214 2.481359 17 C 7.211724 4.789066 4.819100 3.915589 4.673557 18 C 6.672463 4.387701 4.272788 3.671321 4.347500 19 C 10.377982 8.975816 8.934452 8.921990 9.263425 20 C 7.387294 5.369405 5.286381 4.934339 5.478752 21 C 8.374890 6.411888 6.531468 6.147079 6.769752 22 C 9.255032 7.492883 7.598792 7.345469 7.885336 23 C 9.259115 7.685858 7.634344 7.544826 7.934194 24 C 8.374607 6.841799 6.603042 6.599906 6.872077 25 C 7.397459 5.642479 5.347175 5.237729 5.561898 26 C 3.316200 2.517893 1.524982 2.537842 2.998739 27 C 3.735571 3.585940 2.534092 3.623080 3.665550 28 C 4.403942 4.727780 3.809470 4.770808 4.657944 29 C 4.715025 5.087902 4.353908 5.125971 5.096593 30 C 4.383783 4.399085 3.851566 4.424420 4.637559 31 C 3.688584 3.113801 2.564738 3.127535 3.617184 32 H 3.130946 4.457736 5.221273 6.632457 7.638489 33 H 1.081084 2.861278 3.589962 4.875659 5.919135 34 H 4.381100 2.658089 1.923804 2.480358 3.077307 35 H 4.916028 2.739054 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615769 6.563355 6.822467 6.313260 7.047949 38 H 10.091270 8.353758 8.560450 8.276654 8.864355 39 H 8.625396 7.299630 6.944815 7.075911 7.213849 40 H 6.849647 5.155463 4.630773 4.613400 4.789711 41 H 4.018584 3.824973 2.724822 3.863038 3.818561 42 H 5.547993 6.136045 5.437770 6.176811 6.060453 43 H 5.032410 5.080072 4.700886 5.099368 5.350148 44 H 2.725439 1.091295 2.189207 2.816846 4.227861 45 H 3.301899 1.091380 2.177689 2.730021 4.176176 46 H 6.076310 4.224449 2.785715 2.169520 1.092367 47 H 6.848966 4.712430 3.515193 2.172167 1.093082 48 H 5.880673 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909045 11.868539 8.753722 29 C 6.579230 8.992132 8.556430 12.919284 9.552185 30 C 5.874462 8.221719 7.968682 12.739380 9.100330 31 C 4.532895 6.859825 6.616178 11.498359 7.771877 32 H 6.759477 7.926061 7.041854 8.887189 7.135308 33 H 5.733875 7.630292 7.224154 11.294910 8.086360 34 H 2.436320 4.187178 3.172124 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702928 36 H 3.492362 1.080534 2.215447 6.607433 2.940127 37 H 4.829344 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034054 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643536 10.058874 9.632881 13.936941 10.622502 43 H 6.519902 8.782625 8.670870 13.633831 9.877282 44 H 3.386213 5.145617 5.014314 9.892353 6.135853 45 H 2.552529 3.923288 3.538358 8.138916 4.486220 46 H 2.767250 4.799252 4.189992 8.574636 5.085821 47 H 2.690991 4.482875 4.394826 9.432155 5.580347 48 H 3.436270 5.707382 5.404082 10.242606 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930655 6.719313 27 C 8.705469 9.614345 9.370981 8.149450 7.063851 28 C 10.088789 10.997928 10.730239 9.486768 8.425427 29 C 10.851021 11.859845 11.718468 10.529487 9.386769 30 C 10.333762 11.442485 11.463916 10.369440 9.137860 31 C 8.979629 10.112093 10.194818 9.152680 7.889552 32 H 7.905846 8.355959 8.091692 7.332433 6.823958 33 H 9.102250 10.066486 10.126404 9.223674 8.166974 34 H 5.112894 6.007119 5.854243 4.737403 3.545485 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676759 7.403522 6.419215 42 H 11.928310 12.926135 12.755881 11.546294 10.425415 43 H 11.064424 12.225354 12.329757 11.281032 10.016774 44 H 7.100224 8.259282 8.573383 7.796333 6.559598 45 H 5.426200 6.528697 6.830057 6.111402 4.920024 46 H 6.442882 7.429729 7.308392 6.150482 4.920330 47 H 6.778486 7.934065 8.088432 7.122538 5.810880 48 H 7.832890 8.935628 8.935817 7.822522 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645115 5.637796 6.466815 7.232418 7.238891 33 H 3.156632 3.668873 4.082641 4.086045 3.621157 34 H 3.196446 3.611173 4.996441 5.879389 5.636558 35 H 2.764375 4.042398 5.000503 5.057352 4.104271 36 H 7.302354 8.315330 9.603056 10.032400 9.217269 37 H 8.342479 9.148851 10.519221 11.167783 10.526099 38 H 10.060718 10.638001 12.023840 12.856388 12.392938 39 H 8.154355 8.188482 9.471596 10.606720 10.588460 40 H 5.900463 6.128598 7.467393 8.477619 8.320639 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988569 4.928007 4.985130 4.051202 45 H 3.462575 4.491584 5.717453 6.140467 5.434908 46 H 3.324000 3.654298 4.734719 5.439765 5.222876 47 H 4.008388 4.727612 5.639644 5.960346 5.406273 48 H 2.666761 3.192208 3.928298 4.235707 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495150 0.000000 33 H 3.120141 4.161997 0.000000 34 H 4.435995 5.005971 4.958748 0.000000 35 H 2.832798 7.123842 4.789509 3.483055 0.000000 36 H 7.857477 8.728018 8.554343 5.229407 5.206396 37 H 9.148619 8.359701 9.279017 5.640861 6.817415 38 H 11.046503 9.108861 10.906908 7.030403 8.943287 39 H 9.448896 7.389562 9.498264 5.025216 8.085039 40 H 7.131754 6.464408 7.579283 2.761433 5.629921 41 H 3.369445 5.293476 4.221899 3.170548 4.522595 42 H 3.390731 8.017037 4.853242 6.933335 6.064456 43 H 2.136240 8.028700 4.130990 6.557886 4.576313 44 H 2.806428 5.154479 2.687428 3.641697 2.564510 45 H 4.106440 4.594270 3.791856 2.555327 3.019871 46 H 4.248284 7.414982 6.252133 2.655724 3.062789 47 H 4.428778 8.594208 6.840478 3.887188 2.514403 48 H 3.065556 7.890615 5.742587 3.750285 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301535 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811206 10.096625 7.340877 5.439267 42 H 11.095208 12.250930 13.927999 11.582119 9.495999 43 H 9.728923 11.173586 13.144601 11.552261 9.241161 44 H 6.036946 7.111110 9.066895 8.311474 6.116849 45 H 4.829004 5.526255 7.347006 6.683717 4.608227 46 H 5.810311 6.879194 8.455292 6.376677 4.040570 47 H 5.373037 6.965497 8.863765 7.540660 5.153443 48 H 6.703479 8.112983 9.925170 8.087690 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985230 4.530365 0.000000 45 H 4.567431 7.199676 6.085399 1.772527 0.000000 46 H 3.495122 6.394539 6.057685 4.767557 4.406539 47 H 4.897050 6.874105 5.985674 4.912787 4.822191 48 H 3.556633 5.132396 4.544119 4.416970 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585202700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000008 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000108 -0.000000014 -0.000000293 2 9 0.000000269 0.000000499 0.000000384 3 9 0.000000271 0.000000879 0.000000178 4 8 0.000000173 0.000000053 0.000000014 5 7 0.000000101 -0.000000111 0.000000465 6 7 0.000000068 0.000000127 0.000000461 7 7 0.000000452 0.000000108 0.000000955 8 7 -0.000000188 -0.000000034 -0.000000233 9 7 -0.000000492 -0.000001249 -0.000000714 10 6 0.000000201 -0.000000238 0.000000649 11 6 0.000000154 0.000000066 0.000000793 12 6 -0.000000035 -0.000000067 0.000000313 13 6 0.000000015 0.000000384 0.000000025 14 6 0.000000026 0.000000303 -0.000000128 15 6 0.000000091 0.000000361 -0.000000320 16 6 0.000000153 -0.000000077 -0.000000078 17 6 -0.000000159 -0.000000359 -0.000000197 18 6 -0.000000138 -0.000000351 -0.000000507 19 6 -0.000000240 -0.000001226 -0.000000437 20 6 -0.000000179 -0.000000599 -0.000000327 21 6 -0.000000268 -0.000000776 -0.000000358 22 6 -0.000000300 -0.000000973 -0.000000476 23 6 -0.000000379 -0.000000896 -0.000000589 24 6 -0.000000265 -0.000000705 -0.000000512 25 6 -0.000000169 -0.000000542 -0.000000417 26 6 0.000000036 0.000000507 0.000000207 27 6 0.000000158 0.000000618 0.000000168 28 6 0.000000267 0.000000734 0.000000393 29 6 0.000000274 0.000000981 0.000000254 30 6 0.000000246 0.000000897 0.000000317 31 6 0.000000187 0.000000614 0.000000510 32 1 0.000000075 -0.000000236 0.000000700 33 1 0.000000159 0.000000373 0.000000608 34 1 -0.000000057 0.000000009 0.000000034 35 1 -0.000000003 0.000000357 -0.000000049 36 1 -0.000000175 -0.000000509 -0.000000369 37 1 -0.000000259 -0.000000827 -0.000000355 38 1 -0.000000342 -0.000001169 -0.000000469 39 1 -0.000000263 -0.000000688 -0.000000527 40 1 -0.000000183 -0.000000349 -0.000000413 41 1 0.000000112 0.000000497 0.000000036 42 1 0.000000326 0.000001138 0.000000382 43 1 0.000000284 0.000000988 0.000000454 44 1 0.000000101 0.000000222 0.000000319 45 1 0.000000041 -0.000000166 0.000000226 46 1 -0.000000062 0.000000365 -0.000000405 47 1 -0.000000041 0.000000450 -0.000000428 48 1 0.000000069 0.000000629 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000062 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= 3.50D-11 DEPred=-1.39D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.64791761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368422D-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 3.28471 0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000021 0.000004 NO Predicted change in Energy=-1.136704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977257 6.694374 2 9 0 -2.005379 10.811601 2.790462 3 9 0 2.380430 9.362867 -0.051221 4 8 0 1.084755 8.431537 4.468651 5 7 0 1.112904 11.207002 5.095356 6 7 0 2.111510 10.935110 5.962666 7 7 0 2.702798 12.624623 4.577926 8 7 0 -0.487054 7.380679 6.491406 9 7 0 3.763373 4.203112 11.978390 10 6 0 3.037972 11.809907 5.611623 11 6 0 1.483567 12.211750 4.279363 12 6 0 -0.111183 10.438717 5.109420 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350908 8.340589 4.375885 15 6 0 -1.363104 7.114364 3.453562 16 6 0 -1.472197 7.893357 5.806945 17 6 0 -2.182721 7.278573 8.051758 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980398 4.686030 11.266885 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109179 6.369126 10.064294 22 6 0 0.820817 5.793656 10.914436 23 6 0 2.016787 5.278591 10.393125 24 6 0 2.266417 5.349677 9.015730 25 6 0 1.326840 5.924522 8.174053 26 6 0 0.065209 9.648515 2.725255 27 6 0 1.182088 9.293448 1.967005 28 6 0 1.293243 9.720937 0.652484 29 6 0 0.324967 10.502235 0.040647 30 6 0 -0.793889 10.863891 0.784486 31 6 0 -0.902681 10.436140 2.097900 32 1 0 3.987956 11.865141 6.126177 33 1 0 0.841897 12.607215 3.504372 34 1 0 0.914043 7.995911 5.326342 35 1 0 -2.211646 8.972412 4.139674 36 1 0 -2.732895 7.070641 8.958194 37 1 0 -1.018897 6.784573 10.485370 38 1 0 0.632238 5.747689 11.981605 39 1 0 3.191805 4.952180 8.612742 40 1 0 1.515702 5.973313 7.107553 41 1 0 1.958477 8.684682 2.413069 42 1 0 0.446200 10.817708 -0.989491 43 1 0 -1.583713 11.472963 0.358728 44 1 0 -0.939518 11.090529 4.826706 45 1 0 -0.259684 10.114540 6.140907 46 1 0 -0.479546 6.497709 3.633359 47 1 0 -2.255032 6.509366 3.635959 48 1 0 -1.366242 7.421428 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246169 4.793265 0.000000 5 N 5.441758 3.897764 5.612015 2.845480 0.000000 6 N 5.920255 5.198741 6.221825 3.090985 1.350321 7 N 7.628551 5.352476 5.672034 4.495773 2.192064 8 N 2.556261 5.270059 7.413332 2.768831 4.376022 9 N 9.350309 12.703096 13.162338 9.025008 10.171314 10 C 7.203494 5.864379 6.203884 4.066304 2.082285 11 C 6.599079 4.043511 5.260651 3.805902 1.346386 12 C 4.088015 3.017381 5.830763 2.422731 1.445284 13 C 4.036465 2.887281 4.881853 1.402940 2.499594 14 C 2.847954 3.007956 5.879387 2.439125 3.847640 15 C 3.716406 3.810745 5.599402 2.959284 5.057251 16 C 1.738193 4.230792 7.163819 2.935758 4.262552 17 C 1.715143 6.339951 9.530210 4.984414 5.918954 18 C 2.543650 6.355798 8.782929 4.081285 5.337494 19 C 8.190297 11.585781 12.261006 7.989886 9.170516 20 C 3.983503 7.641126 9.482815 4.759613 6.048883 21 C 4.700520 8.731540 10.839016 6.081961 7.041937 22 C 6.074957 9.958218 11.636893 6.969664 7.953070 23 C 6.765799 10.227048 11.220424 6.775629 8.001838 24 C 6.297188 9.318520 9.916062 5.618729 7.142001 25 C 4.981780 7.998142 8.977049 4.480373 6.117903 26 C 5.265519 2.375785 3.626384 2.357952 3.023892 27 C 6.424480 3.625302 2.348207 2.647753 3.667841 28 C 7.594247 4.079387 1.343649 4.033503 4.688286 29 C 7.840134 3.617693 2.351920 4.946947 5.164071 30 C 6.926085 2.344010 3.609401 4.797782 4.726223 31 C 5.605753 1.355196 4.068102 3.686298 3.693448 32 H 7.985868 6.939524 6.856075 4.792244 3.124366 33 H 6.789751 3.441057 5.053229 4.292447 2.136650 34 H 4.112709 4.783495 5.739080 0.977009 3.225525 35 H 2.843150 2.290314 6.229223 3.356640 4.118173 36 H 2.449580 7.250171 10.609898 6.048346 6.842600 37 H 4.424843 8.740807 11.367619 6.583218 7.290727 38 H 6.772132 10.820228 12.685211 7.990763 8.800884 39 H 7.122528 9.759225 9.755856 5.806813 7.471053 40 H 4.925247 7.378639 7.967739 3.632133 5.621627 41 H 6.562392 4.514240 2.590502 2.247863 3.777798 42 H 8.873686 4.505366 2.595797 5.991066 6.133630 43 H 7.366596 2.555099 4.509434 5.767361 5.456933 44 H 4.157030 2.315199 6.148255 3.360971 2.073204 45 H 3.491408 3.841722 6.773305 2.726986 2.042216 46 H 4.211116 4.652774 5.474003 2.623822 5.181773 47 H 3.465810 4.391631 6.574593 3.942371 5.961595 48 H 4.611166 3.471374 4.882539 3.359588 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434646 6.429270 0.000000 9 N 9.178093 11.261152 7.633483 0.000000 10 C 1.321678 1.358174 5.728689 9.946118 0.000000 11 C 2.204004 1.321411 5.667074 11.340671 2.086282 12 C 2.432036 3.602659 3.376798 10.053741 3.471245 13 C 3.301942 4.417501 2.973570 10.018740 4.295438 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741659 6.939647 3.172835 10.364789 6.787843 16 C 4.703134 6.428527 1.304543 8.894709 5.976549 17 C 6.014565 8.032189 2.306601 7.760988 7.330954 18 C 5.229318 7.360717 1.378566 6.863255 6.534594 19 C 8.242615 10.384628 6.487647 1.162970 9.095874 20 C 5.618639 7.859326 2.462813 5.393771 6.839191 21 C 6.527100 8.782864 3.732500 4.832395 7.702788 22 C 7.253996 9.505542 4.877741 3.510052 8.320509 23 C 7.185691 9.394219 5.090325 2.592351 8.158656 24 C 6.367280 8.532841 4.251915 3.511815 7.342875 25 C 5.532805 7.727662 2.870873 4.834555 6.643175 26 C 4.040236 4.387081 4.430798 11.355587 4.673334 27 C 4.418618 4.497354 5.187960 11.523992 4.802095 28 C 5.508340 5.082060 6.537528 12.838383 5.656937 29 C 6.200760 5.544863 7.212197 13.928794 6.332944 30 C 5.938010 5.451346 6.692970 13.799931 6.235331 31 C 4.926534 4.892797 5.367633 12.579618 5.455477 32 H 2.100652 2.150704 6.345825 9.643937 1.081798 33 H 3.232811 2.148435 6.164833 12.287106 3.146260 34 H 3.236932 5.018441 1.923268 8.170297 4.374818 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882992 8.920775 3.350368 7.716594 8.183097 37 H 6.890665 9.102478 4.073076 5.635882 8.091080 38 H 8.082402 10.314743 5.836245 3.491381 9.116727 39 H 6.632148 8.682468 4.892002 3.495051 7.487242 40 H 5.126908 7.214440 2.524154 5.648955 6.214575 41 H 4.205649 4.556726 4.930911 10.716226 4.600336 42 H 7.149793 6.273221 8.285406 14.930588 7.160758 43 H 6.734098 6.123898 7.453803 14.712532 7.004742 44 H 3.259345 3.960025 4.091325 10.986369 4.117526 45 H 2.515485 4.185657 2.765599 9.230719 3.745523 46 H 5.641788 6.968399 2.991342 9.638832 6.671275 47 H 6.638333 7.928666 3.469655 10.542113 7.746927 48 H 6.090856 6.953591 4.180226 11.327953 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386282 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969472 2.523072 1.504214 2.481358 17 C 7.211718 4.789065 4.819098 3.915589 4.673558 18 C 6.672455 4.387707 4.272788 3.671321 4.347497 19 C 10.377978 8.975837 8.934458 8.921989 9.263413 20 C 7.387286 5.369418 5.286384 4.934339 5.478746 21 C 8.374875 6.411892 6.531467 6.147077 6.769748 22 C 9.255018 7.492892 7.598793 7.345468 7.885329 23 C 9.259110 7.685877 7.634349 7.544825 7.934183 24 C 8.374609 6.841825 6.603052 6.599905 6.872063 25 C 7.397460 5.642504 5.347184 5.237728 5.561885 26 C 3.316197 2.517891 1.524981 2.537841 2.998738 27 C 3.735555 3.585939 2.534092 3.623080 3.665550 28 C 4.403932 4.727779 3.809470 4.770807 4.657943 29 C 4.715030 5.087899 4.353907 5.125969 5.096591 30 C 4.383798 4.399081 3.851564 4.424417 4.637556 31 C 3.688597 3.113797 2.564736 3.127532 3.617182 32 H 3.130947 4.457736 5.221280 6.632455 7.638494 33 H 1.081084 2.861280 3.589946 4.875657 5.919124 34 H 4.381076 2.658091 1.923805 2.480357 3.077308 35 H 4.916037 2.739052 2.169165 1.093557 2.154789 36 H 8.130253 5.747206 5.878396 4.951789 5.672673 37 H 8.615748 6.563350 6.822461 6.313258 7.047948 38 H 10.091253 8.353763 8.560448 8.276653 8.864350 39 H 8.625405 7.299663 6.944829 7.075911 7.213832 40 H 6.849657 5.155495 4.630787 4.613400 4.789694 41 H 4.018557 3.824976 2.724824 3.863039 3.818563 42 H 5.548000 6.136043 5.437770 6.176809 6.060450 43 H 5.032433 5.080067 4.700884 5.099364 5.350145 44 H 2.725447 1.091295 2.189207 2.816852 4.227864 45 H 3.301903 1.091380 2.177689 2.730014 4.176172 46 H 6.076298 4.224452 2.785718 2.169520 1.092366 47 H 6.848962 4.712428 3.515193 2.172167 1.093082 48 H 5.880668 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299710 6.767793 27 C 4.873461 7.239191 6.556104 10.533280 7.373754 28 C 6.128308 8.532099 7.909044 11.868541 8.753721 29 C 6.579227 8.992130 8.556428 12.919287 9.552185 30 C 5.874459 8.221716 7.968680 12.739383 9.100330 31 C 4.532892 6.859822 6.616176 11.498363 7.771877 32 H 6.759456 7.926015 7.041816 8.887163 7.135270 33 H 5.733876 7.630300 7.224156 11.294909 8.086359 34 H 2.436317 4.187173 3.172120 7.107404 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742442 2.729792 4.583559 2.162950 38 H 6.867239 5.070631 4.648817 2.674286 3.408243 39 H 6.186755 5.883225 4.633996 2.675818 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768500 6.907815 42 H 7.643534 10.058871 9.632879 13.936943 10.622502 43 H 6.519899 8.782621 8.670867 13.633835 9.877282 44 H 3.386226 5.145632 5.014334 9.892384 6.135877 45 H 2.552523 3.923281 3.538365 8.138949 4.486238 46 H 2.767248 4.799251 4.189986 8.574620 5.085810 47 H 2.690992 4.482877 4.394823 9.432142 5.580340 48 H 3.436270 5.707383 5.404078 10.242593 6.527087 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040292 9.082597 9.038868 7.930662 6.719319 27 C 8.705465 9.614342 9.370982 8.149455 7.063856 28 C 10.088785 10.997925 10.730239 9.486772 8.425431 29 C 10.851017 11.859843 11.718469 10.529492 9.386773 30 C 10.333759 11.442484 11.463918 10.369445 9.137864 31 C 8.979626 10.112092 10.194821 9.152686 7.889557 32 H 7.905787 8.355903 8.091662 7.332427 6.823949 33 H 9.102247 10.066483 10.126403 9.223676 8.166976 34 H 5.112886 6.007113 5.854243 4.737410 3.545492 35 H 6.804307 8.074510 8.404142 7.546733 6.171445 36 H 2.932485 4.252816 5.275410 5.287547 4.290678 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051273 8.676760 7.403528 6.419221 42 H 11.928307 12.926133 12.755882 11.546298 10.425418 43 H 11.064421 12.225353 12.329759 11.281037 10.016777 44 H 7.100243 8.259304 8.573412 7.796366 6.559630 45 H 5.426209 6.528713 6.830086 6.111441 4.920060 46 H 6.442875 7.429718 7.308377 6.150464 4.920313 47 H 6.778484 7.934060 8.088419 7.122521 5.810865 48 H 7.832886 8.935621 8.935805 7.822508 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645143 5.637837 6.466870 7.232474 7.238936 33 H 3.156608 3.668826 4.082595 4.086019 3.621153 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764374 4.042399 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603055 10.032398 9.217266 37 H 8.342472 9.148843 10.519214 11.167776 10.526092 38 H 10.060715 10.637996 12.023835 12.856384 12.392935 39 H 8.154365 8.188491 9.471604 10.606728 10.588469 40 H 5.900473 6.128607 7.467401 8.477626 8.320645 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988559 4.927994 4.985115 4.051187 45 H 3.462573 4.491587 5.717454 6.140464 5.434901 46 H 3.324002 3.654301 4.734721 5.439765 5.222876 47 H 4.008386 4.727612 5.639642 5.960342 5.406268 48 H 2.666759 3.192206 3.928295 4.235703 3.847575 31 32 33 34 35 31 C 0.000000 32 H 6.495182 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435994 5.005958 4.958721 0.000000 35 H 2.832796 7.123843 4.789523 3.483054 0.000000 36 H 7.857474 8.727966 8.554354 5.229401 5.206397 37 H 9.148612 8.359624 9.279012 5.640849 6.817415 38 H 11.046501 9.108792 10.906904 7.030395 8.943288 39 H 9.448905 7.389579 9.498267 5.025229 8.085041 40 H 7.131762 6.464424 7.579287 2.761451 5.629922 41 H 3.369445 5.293512 4.221843 3.170553 4.522596 42 H 3.390731 8.017100 4.853217 6.933337 6.064454 43 H 2.136241 8.028746 4.131003 6.557885 4.576309 44 H 2.806415 5.154478 2.687442 3.641702 2.564516 45 H 4.106431 4.594264 3.791864 2.555336 3.019858 46 H 4.248284 7.414987 6.252113 2.655727 3.062789 47 H 4.428774 8.594208 6.840472 3.887189 2.514400 48 H 3.065553 7.890629 5.742572 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313416 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301531 4.959276 4.305051 0.000000 40 H 4.762309 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811199 10.096620 7.340887 5.439279 42 H 11.095206 12.250924 13.927995 11.582126 9.496006 43 H 9.728919 11.173580 13.144598 11.552269 9.241167 44 H 6.036961 7.111121 9.066915 8.311512 6.116885 45 H 4.828996 5.526251 7.347017 6.683764 4.608271 46 H 5.810310 6.879190 8.455283 6.376655 4.040548 47 H 5.373041 6.965501 8.863762 7.540638 5.153421 48 H 6.703481 8.112982 9.925165 8.087673 5.702431 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473491 5.985214 4.530349 0.000000 45 H 4.567440 7.199673 6.085389 1.772528 0.000000 46 H 3.495127 6.394539 6.057684 4.767562 4.406540 47 H 4.897052 6.874100 5.985667 4.912791 4.822184 48 H 3.556632 5.132392 4.544115 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585930757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 5.15D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3150 1519. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000052 -0.000000153 -0.000000146 2 9 0.000000079 0.000000652 0.000000244 3 9 0.000000193 0.000000900 0.000000268 4 8 -0.000000105 0.000000227 -0.000000021 5 7 0.000000180 0.000000206 0.000000511 6 7 0.000000119 -0.000000471 0.000000529 7 7 -0.000000072 0.000000036 0.000000611 8 7 0.000000007 -0.000000261 -0.000000242 9 7 -0.000000346 -0.000001327 -0.000000574 10 6 0.000000015 -0.000000084 0.000000735 11 6 0.000000265 0.000000246 0.000000642 12 6 0.000000210 0.000000206 0.000000367 13 6 0.000000139 0.000000141 0.000000194 14 6 0.000000012 0.000000203 -0.000000051 15 6 -0.000000051 0.000000481 -0.000000301 16 6 -0.000000181 0.000000108 -0.000000254 17 6 -0.000000132 -0.000000339 -0.000000396 18 6 -0.000000166 -0.000000353 -0.000000132 19 6 -0.000000498 -0.000001054 -0.000000721 20 6 -0.000000232 -0.000000525 -0.000000410 21 6 -0.000000254 -0.000000800 -0.000000432 22 6 -0.000000311 -0.000001002 -0.000000459 23 6 -0.000000247 -0.000000982 -0.000000439 24 6 -0.000000253 -0.000000709 -0.000000463 25 6 -0.000000230 -0.000000509 -0.000000434 26 6 0.000000275 0.000000465 0.000000196 27 6 0.000000164 0.000000538 0.000000173 28 6 0.000000206 0.000000863 0.000000106 29 6 0.000000272 0.000000939 0.000000437 30 6 0.000000266 0.000000857 0.000000425 31 6 0.000000236 0.000000685 0.000000056 32 1 0.000000156 -0.000000297 0.000000742 33 1 0.000000311 0.000000287 0.000000851 34 1 0.000000018 -0.000000005 -0.000000177 35 1 0.000000132 0.000000308 0.000000024 36 1 -0.000000191 -0.000000480 -0.000000372 37 1 -0.000000247 -0.000000837 -0.000000361 38 1 -0.000000360 -0.000001160 -0.000000485 39 1 -0.000000258 -0.000000663 -0.000000527 40 1 -0.000000152 -0.000000329 -0.000000406 41 1 0.000000125 0.000000447 0.000000139 42 1 0.000000334 0.000001131 0.000000431 43 1 0.000000327 0.000000976 0.000000451 44 1 0.000000173 0.000000112 0.000000488 45 1 0.000000040 -0.000000023 0.000000297 46 1 0.000000023 0.000000347 -0.000000372 47 1 0.000000002 0.000000411 -0.000000469 48 1 0.000000060 0.000000589 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001327 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000069 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=-1.14D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.51540038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 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1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 0.00000 0.00000 -0.00000 -0.00000 1.26254 D6 -0.84226 0.00000 0.00000 -0.00000 -0.00000 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00000 -0.00000 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56875 0.00000 0.00000 0.00002 0.00002 -1.56873 D15 2.56796 0.00000 0.00000 0.00002 0.00002 2.56799 D16 0.52848 0.00000 0.00000 0.00003 0.00003 0.52851 D17 1.53700 0.00000 0.00000 0.00002 0.00002 1.53702 D18 -0.60947 0.00000 0.00000 0.00002 0.00002 -0.60944 D19 -2.64895 0.00000 0.00000 0.00002 0.00002 -2.64892 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12401 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91559 -0.00000 0.00000 0.00002 0.00002 0.91561 D31 3.03150 -0.00000 0.00000 0.00002 0.00002 3.03151 D32 -1.13780 0.00000 0.00000 0.00002 0.00002 -1.13778 D33 3.04616 -0.00000 0.00000 0.00002 0.00002 3.04617 D34 -1.12113 -0.00000 0.00000 0.00002 0.00002 -1.12111 D35 0.99277 0.00000 0.00000 0.00002 0.00002 0.99279 D36 -1.14975 0.00000 0.00000 0.00002 0.00002 -1.14973 D37 0.96616 0.00000 0.00000 0.00001 0.00001 0.96617 D38 3.08005 0.00000 0.00000 0.00002 0.00002 3.08007 D39 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05278 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D42 3.11901 0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00000 0.00000 -1.03440 D44 1.02945 0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 -0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 0.00000 0.00000 -1.07753 D48 -0.01373 0.00000 0.00000 -0.00000 -0.00000 -0.01373 D49 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D50 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96193 -0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 -0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 0.00000 0.00000 -0.00000 -0.00000 -1.10264 D62 0.98848 0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36088 0.00000 0.00000 0.00001 0.00001 2.36089 D64 -0.80861 0.00000 0.00000 0.00001 0.00001 -0.80861 D65 -1.77173 0.00000 0.00000 0.00001 0.00001 -1.77172 D66 1.34196 0.00000 0.00000 0.00001 0.00001 1.34197 D67 0.30059 0.00000 0.00000 0.00001 0.00001 0.30060 D68 -2.86891 0.00000 0.00000 0.00001 0.00001 -2.86890 D69 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01284 D70 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D71 3.10298 0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 -0.00000 0.00000 -0.00000 -0.00000 -0.02294 D73 2.86891 0.00000 0.00000 0.00001 0.00001 2.86892 D74 -0.27440 0.00000 0.00000 0.00001 0.00001 -0.27439 D75 -0.28916 0.00000 0.00000 0.00001 0.00001 -0.28915 D76 2.85071 0.00000 0.00000 0.00001 0.00001 2.85073 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12914 D78 -0.03177 0.00000 0.00000 0.00000 0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11152 -0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D82 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D83 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14048 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.300232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977244 6.694371 2 9 0 -2.005370 10.811613 2.790468 3 9 0 2.380432 9.362863 -0.051217 4 8 0 1.084752 8.431521 4.468645 5 7 0 1.112912 11.206997 5.095350 6 7 0 2.111545 10.935090 5.962623 7 7 0 2.702780 12.624640 4.577906 8 7 0 -0.487058 7.380675 6.491407 9 7 0 3.763374 4.203132 11.978402 10 6 0 3.037990 11.809902 5.611575 11 6 0 1.483544 12.211767 4.279369 12 6 0 -0.111170 10.438706 5.109430 13 6 0 -0.054418 9.196617 4.176826 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363113 7.114367 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182728 7.278561 8.051755 18 6 0 -0.862549 7.032622 7.771372 19 6 0 2.980398 4.686045 11.266894 20 6 0 0.125100 6.437943 8.682746 21 6 0 -0.109193 6.369109 10.064294 22 6 0 0.820804 5.793645 10.914438 23 6 0 2.016784 5.278599 10.393133 24 6 0 2.266423 5.349697 9.015739 25 6 0 1.326845 5.924537 8.174060 26 6 0 0.065212 9.648514 2.725259 27 6 0 1.182089 9.293443 1.967008 28 6 0 1.293246 9.720937 0.652489 29 6 0 0.324975 10.502243 0.040654 30 6 0 -0.793878 10.863902 0.784494 31 6 0 -0.902674 10.436147 2.097906 32 1 0 3.987989 11.865128 6.126101 33 1 0 0.841848 12.607247 3.504408 34 1 0 0.914042 7.995894 5.326336 35 1 0 -2.211645 8.972416 4.139679 36 1 0 -2.732904 7.070627 8.958190 37 1 0 -1.018919 6.784542 10.485367 38 1 0 0.632218 5.747668 11.981606 39 1 0 3.191819 4.952215 8.612755 40 1 0 1.515714 5.973337 7.107562 41 1 0 1.958474 8.684672 2.413070 42 1 0 0.446211 10.817719 -0.989483 43 1 0 -1.583699 11.472980 0.358738 44 1 0 -0.939512 11.090516 4.826732 45 1 0 -0.259655 10.114523 6.140918 46 1 0 -0.479556 6.497709 3.633352 47 1 0 -2.255041 6.509369 3.635957 48 1 0 -1.366253 7.421434 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793260 0.000000 5 N 5.441773 3.897754 5.612004 2.845490 0.000000 6 N 5.920291 5.198731 6.221774 3.090975 1.350321 7 N 7.628565 5.352446 5.672026 4.495798 2.192064 8 N 2.556261 5.270062 7.413333 2.768832 4.376028 9 N 9.350309 12.703092 13.162336 9.025006 10.171306 10 C 7.203525 5.864359 6.203836 4.066310 2.082285 11 C 6.599083 4.043486 5.260669 3.805932 1.346386 12 C 4.088023 3.017389 5.830763 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499594 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959281 5.057252 16 C 1.738193 4.230797 7.163819 2.935760 4.262560 17 C 1.715142 6.339957 9.530210 4.984418 5.918968 18 C 2.543650 6.355802 8.782930 4.081288 5.337504 19 C 8.190297 11.585778 12.261004 7.989884 9.170511 20 C 3.983503 7.641127 9.482815 4.759615 6.048889 21 C 4.700518 8.731544 10.839020 6.081968 7.041953 22 C 6.074956 9.958220 11.636896 6.969670 7.953081 23 C 6.765799 10.227046 11.220423 6.775629 8.001837 24 C 6.297189 9.318515 9.916057 5.618723 7.141988 25 C 4.981782 7.998139 8.977044 4.480366 6.117893 26 C 5.265523 2.375786 3.626384 2.357951 3.023884 27 C 6.424482 3.625303 2.348207 2.647749 3.667833 28 C 7.594249 4.079387 1.343648 4.033499 4.688274 29 C 7.840138 3.617692 2.351920 4.946944 5.164056 30 C 6.926091 2.344009 3.609401 4.797781 4.726208 31 C 5.605759 1.355196 4.068102 3.686298 3.693436 32 H 7.985909 6.939503 6.856007 4.792244 3.124365 33 H 6.789739 3.441027 5.053289 4.292487 2.136650 34 H 4.112715 4.783499 5.739075 0.977009 3.225536 35 H 2.843151 2.290319 6.229224 3.356639 4.118171 36 H 2.449579 7.250177 10.609899 6.048350 6.842615 37 H 4.424841 8.740815 11.367626 6.583230 7.290754 38 H 6.772131 10.820231 12.685216 7.990771 8.800901 39 H 7.122529 9.759218 9.755848 5.806801 7.471029 40 H 4.925249 7.378634 7.967731 3.632117 5.621604 41 H 6.562392 4.514240 2.590502 2.247858 3.777793 42 H 8.873690 4.505365 2.595797 5.991063 6.133613 43 H 7.366603 2.555098 4.509434 5.767360 5.456917 44 H 4.157022 2.315213 6.148268 3.360971 2.073202 45 H 3.491431 3.841740 6.773299 2.726980 2.042217 46 H 4.211113 4.652776 5.474001 2.623815 5.181774 47 H 3.465803 4.391638 6.574594 3.942368 5.961597 48 H 4.611161 3.471377 4.882542 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434661 6.429287 0.000000 9 N 9.178092 11.261172 7.633483 0.000000 10 C 1.321678 1.358174 5.728710 9.946136 0.000000 11 C 2.204004 1.321411 5.667083 11.340677 2.086281 12 C 2.432036 3.602658 3.376790 10.053718 3.471244 13 C 3.301932 4.417505 2.973569 10.018733 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729355 15 C 5.741653 6.939651 3.172840 10.364801 6.787841 16 C 4.703153 6.428538 1.304543 8.894709 5.976568 17 C 6.014604 8.032210 2.306601 7.760989 7.330991 18 C 5.229347 7.360739 1.378566 6.863255 6.534626 19 C 8.242618 10.384649 6.487646 1.162970 9.095894 20 C 5.618661 7.859349 2.462813 5.393771 6.839222 21 C 6.527140 8.782899 3.732501 4.832395 7.702837 22 C 7.254029 9.505576 4.877742 3.510052 8.320554 23 C 7.185700 9.394242 5.090325 2.592351 8.158681 24 C 6.367269 8.532852 4.251915 3.511815 7.342880 25 C 5.532798 7.727672 2.870872 4.834555 6.643182 26 C 4.040208 4.387071 4.430798 11.355582 4.673310 27 C 4.418578 4.497351 5.187960 11.523989 4.802062 28 C 5.508295 5.082045 6.537528 12.838380 5.656893 29 C 6.200718 5.544834 7.212198 13.928790 6.332896 30 C 5.937978 5.451311 6.692972 13.799927 6.235290 31 C 4.926510 4.892771 5.367635 12.579614 5.455447 32 H 2.100652 2.150704 6.345851 9.643965 1.081798 33 H 3.232811 2.148434 6.164837 12.287109 3.146260 34 H 3.236935 5.018469 1.923270 8.170295 4.374834 35 H 5.085783 6.138596 3.322419 10.949544 6.146257 36 H 6.883036 8.920797 3.350368 7.716595 8.183140 37 H 6.890723 9.102521 4.073078 5.635881 8.091144 38 H 8.082444 10.314783 5.836246 3.491381 9.116782 39 H 6.632117 8.682469 4.892001 3.495051 7.487229 40 H 5.126879 7.214438 2.524152 5.648954 6.214562 41 H 4.205608 4.556738 4.930910 10.716223 4.600309 42 H 7.149748 6.273188 8.285408 14.930585 7.160705 43 H 6.734069 6.123855 7.453806 14.712528 7.004700 44 H 3.259349 3.960019 4.091305 10.986336 4.117526 45 H 2.515494 4.185657 2.765589 9.230684 3.745528 46 H 5.641778 6.968410 2.991349 9.638848 6.671273 47 H 6.638333 7.928670 3.469659 10.542127 7.746928 48 H 6.090843 6.953590 4.180230 11.327965 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386292 1.554270 0.000000 14 C 4.798903 2.545023 1.566302 0.000000 15 C 5.896516 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969472 2.523073 1.504214 2.481359 17 C 7.211724 4.789066 4.819100 3.915589 4.673557 18 C 6.672464 4.387701 4.272788 3.671321 4.347500 19 C 10.377985 8.975816 8.934452 8.921990 9.263424 20 C 7.387295 5.369405 5.286381 4.934339 5.478752 21 C 8.374892 6.411887 6.531468 6.147078 6.769752 22 C 9.255034 7.492882 7.598792 7.345469 7.885335 23 C 9.259118 7.685858 7.634344 7.544826 7.934193 24 C 8.374610 6.841798 6.603042 6.599906 6.872076 25 C 7.397461 5.642479 5.347175 5.237729 5.561897 26 C 3.316201 2.517893 1.524982 2.537842 2.998739 27 C 3.735572 3.585939 2.534092 3.623080 3.665551 28 C 4.403942 4.727780 3.809470 4.770808 4.657944 29 C 4.715025 5.087902 4.353908 5.125971 5.096594 30 C 4.383782 4.399085 3.851566 4.424421 4.637559 31 C 3.688583 3.113802 2.564738 3.127536 3.617185 32 H 3.130946 4.457736 5.221272 6.632457 7.638489 33 H 1.081084 2.861278 3.589964 4.875659 5.919137 34 H 4.381102 2.658089 1.923804 2.480358 3.077307 35 H 4.916027 2.739054 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615770 6.563354 6.822467 6.313260 7.047948 38 H 10.091272 8.353757 8.560450 8.276654 8.864355 39 H 8.625400 7.299630 6.944815 7.075910 7.213848 40 H 6.849650 5.155463 4.630773 4.613400 4.789710 41 H 4.018585 3.824973 2.724822 3.863038 3.818562 42 H 5.547993 6.136046 5.437770 6.176812 6.060453 43 H 5.032408 5.080073 4.700886 5.099368 5.350149 44 H 2.725438 1.091295 2.189207 2.816845 4.227861 45 H 3.301899 1.091380 2.177689 2.730022 4.176177 46 H 6.076311 4.224449 2.785715 2.169520 1.092367 47 H 6.848966 4.712430 3.515193 2.172167 1.093082 48 H 5.880674 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909045 11.868539 8.753722 29 C 6.579230 8.992133 8.556430 12.919284 9.552185 30 C 5.874462 8.221719 7.968682 12.739380 9.100331 31 C 4.532895 6.859826 6.616178 11.498359 7.771877 32 H 6.759479 7.926065 7.041858 8.887195 7.135312 33 H 5.733874 7.630291 7.224155 11.294912 8.086360 34 H 2.436320 4.187179 3.172124 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804463 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034054 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768498 6.907813 42 H 7.643537 10.058874 9.632881 13.936940 10.622502 43 H 6.519903 8.782625 8.670870 13.633831 9.877282 44 H 3.386212 5.145616 5.014313 9.892352 6.135852 45 H 2.552530 3.923288 3.538358 8.138916 4.486219 46 H 2.767250 4.799252 4.189992 8.574636 5.085820 47 H 2.690992 4.482875 4.394826 9.432155 5.580346 48 H 3.436270 5.707382 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930655 6.719313 27 C 8.705469 9.614345 9.370980 8.149449 7.063851 28 C 10.088789 10.997928 10.730238 9.486768 8.425427 29 C 10.851021 11.859845 11.718468 10.529487 9.386769 30 C 10.333762 11.442485 11.463916 10.369440 9.137860 31 C 8.979630 10.112094 10.194819 9.152680 7.889552 32 H 7.905852 8.355964 8.091698 7.332438 6.823962 33 H 9.102250 10.066487 10.126406 9.223677 8.166976 34 H 5.112894 6.007119 5.854243 4.737403 3.545485 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676758 7.403521 6.419214 42 H 11.928310 12.926135 12.755880 11.546294 10.425415 43 H 11.064424 12.225354 12.329757 11.281033 10.016774 44 H 7.100223 8.259281 8.573382 7.796332 6.559598 45 H 5.426200 6.528696 6.830056 6.111401 4.920024 46 H 6.442882 7.429728 7.308391 6.150481 4.920330 47 H 6.778485 7.934065 8.088431 7.122537 5.810880 48 H 7.832890 8.935627 8.935816 7.822521 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645112 5.637792 6.466810 7.232413 7.238887 33 H 3.156634 3.668877 4.082645 4.086048 3.621158 34 H 3.196446 3.611173 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302354 8.315330 9.603056 10.032400 9.217270 37 H 8.342479 9.148850 10.519221 11.167783 10.526099 38 H 10.060718 10.638000 12.023839 12.856388 12.392938 39 H 8.154355 8.188481 9.471595 10.606720 10.588460 40 H 5.900463 6.128597 7.467393 8.477619 8.320639 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739531 3.988569 4.928008 4.985132 4.051204 45 H 3.462575 4.491583 5.717453 6.140467 5.434909 46 H 3.324001 3.654298 4.734719 5.439765 5.222876 47 H 4.008388 4.727613 5.639645 5.960346 5.406274 48 H 2.666762 3.192209 3.928299 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495147 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435995 5.005972 4.958751 0.000000 35 H 2.832799 7.123842 4.789508 3.483055 0.000000 36 H 7.857478 8.728023 8.554341 5.229407 5.206396 37 H 9.148619 8.359706 9.279016 5.640861 6.817415 38 H 11.046504 9.108867 10.906909 7.030403 8.943287 39 H 9.448896 7.389567 9.498267 5.025216 8.085039 40 H 7.131755 6.464411 7.579286 2.761433 5.629921 41 H 3.369445 5.293471 4.221903 3.170547 4.522595 42 H 3.390731 8.017031 4.853245 6.933334 6.064457 43 H 2.136240 8.028697 4.130990 6.557886 4.576314 44 H 2.806430 5.154479 2.687427 3.641696 2.564510 45 H 4.106441 4.594271 3.791856 2.555327 3.019873 46 H 4.248284 7.414982 6.252135 2.655724 3.062789 47 H 4.428779 8.594208 6.840479 3.887188 2.514403 48 H 3.065556 7.890614 5.742589 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301535 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811205 10.096624 7.340876 5.439267 42 H 11.095209 12.250930 13.927999 11.582118 9.495999 43 H 9.728924 11.173587 13.144601 11.552261 9.241161 44 H 6.036945 7.111109 9.066894 8.311474 6.116849 45 H 4.829004 5.526255 7.347006 6.683717 4.608227 46 H 5.810311 6.879193 8.455291 6.376676 4.040570 47 H 5.373037 6.965497 8.863764 7.540659 5.153443 48 H 6.703479 8.112983 9.925170 8.087690 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985232 4.530367 0.000000 45 H 4.567430 7.199676 6.085401 1.772527 0.000000 46 H 3.495123 6.394539 6.057686 4.767556 4.406539 47 H 4.897051 6.874106 5.985675 4.912786 4.822191 48 H 3.556634 5.132397 4.544120 4.416970 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584606786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000008 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2628. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2640 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1615 1400. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000084 0.000000001 -0.000000303 2 9 0.000000313 0.000000478 0.000000418 3 9 0.000000279 0.000000873 0.000000172 4 8 0.000000188 0.000000047 0.000000055 5 7 0.000000063 -0.000000128 0.000000454 6 7 0.000000053 0.000000166 0.000000454 7 7 0.000000461 0.000000081 0.000001003 8 7 -0.000000187 -0.000000030 -0.000000214 9 7 -0.000000488 -0.000001256 -0.000000707 10 6 0.000000281 -0.000000205 0.000000646 11 6 0.000000122 0.000000066 0.000000761 12 6 -0.000000050 -0.000000062 0.000000271 13 6 -0.000000003 0.000000351 0.000000006 14 6 0.000000059 0.000000345 -0.000000137 15 6 0.000000088 0.000000362 -0.000000317 16 6 0.000000107 -0.000000101 -0.000000095 17 6 -0.000000158 -0.000000379 -0.000000212 18 6 -0.000000114 -0.000000359 -0.000000504 19 6 -0.000000221 -0.000001226 -0.000000423 20 6 -0.000000168 -0.000000601 -0.000000327 21 6 -0.000000257 -0.000000790 -0.000000367 22 6 -0.000000320 -0.000000962 -0.000000471 23 6 -0.000000386 -0.000000895 -0.000000596 24 6 -0.000000267 -0.000000705 -0.000000526 25 6 -0.000000188 -0.000000528 -0.000000410 26 6 -0.000000026 0.000000538 0.000000190 27 6 0.000000163 0.000000624 0.000000147 28 6 0.000000226 0.000000766 0.000000389 29 6 0.000000277 0.000000981 0.000000270 30 6 0.000000286 0.000000878 0.000000311 31 6 0.000000172 0.000000597 0.000000524 32 1 0.000000077 -0.000000239 0.000000700 33 1 0.000000174 0.000000357 0.000000629 34 1 -0.000000049 0.000000001 0.000000043 35 1 -0.000000008 0.000000376 -0.000000059 36 1 -0.000000181 -0.000000500 -0.000000361 37 1 -0.000000262 -0.000000826 -0.000000352 38 1 -0.000000340 -0.000001171 -0.000000472 39 1 -0.000000263 -0.000000686 -0.000000526 40 1 -0.000000180 -0.000000348 -0.000000410 41 1 0.000000111 0.000000492 0.000000033 42 1 0.000000323 0.000001134 0.000000392 43 1 0.000000290 0.000000982 0.000000458 44 1 0.000000072 0.000000224 0.000000313 45 1 0.000000047 -0.000000176 0.000000217 46 1 -0.000000063 0.000000366 -0.000000403 47 1 -0.000000041 0.000000451 -0.000000426 48 1 0.000000071 0.000000637 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001256 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000075 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= -3.18D-12 DEPred=-1.30D-11 R= 2.45D-01 Trust test= 2.45D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.34254086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00000 0.00000 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00000 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.380679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977256 6.694373 2 9 0 -2.005378 10.811602 2.790463 3 9 0 2.380428 9.362866 -0.051222 4 8 0 1.084755 8.431537 4.468650 5 7 0 1.112905 11.207001 5.095357 6 7 0 2.111510 10.935109 5.962668 7 7 0 2.702800 12.624620 4.577926 8 7 0 -0.487054 7.380680 6.491406 9 7 0 3.763374 4.203115 11.978391 10 6 0 3.037973 11.809905 5.611626 11 6 0 1.483570 12.211748 4.279362 12 6 0 -0.111182 10.438717 5.109419 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350908 8.340589 4.375884 15 6 0 -1.363105 7.114365 3.453562 16 6 0 -1.472197 7.893357 5.806944 17 6 0 -2.182722 7.278572 8.051758 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980399 4.686033 11.266885 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109180 6.369123 10.064294 22 6 0 0.820816 5.793654 10.914435 23 6 0 2.016787 5.278593 10.393126 24 6 0 2.266418 5.349681 9.015730 25 6 0 1.326842 5.924525 8.174054 26 6 0 0.065209 9.648515 2.725255 27 6 0 1.182087 9.293447 1.967004 28 6 0 1.293241 9.720936 0.652484 29 6 0 0.324965 10.502236 0.040647 30 6 0 -0.793889 10.863892 0.784487 31 6 0 -0.902682 10.436141 2.097900 32 1 0 3.987956 11.865138 6.126180 33 1 0 0.841902 12.607213 3.504370 34 1 0 0.914043 7.995910 5.326341 35 1 0 -2.211646 8.972413 4.139674 36 1 0 -2.732896 7.070639 8.958193 37 1 0 -1.018900 6.784568 10.485369 38 1 0 0.632235 5.747685 11.981605 39 1 0 3.191808 4.952186 8.612743 40 1 0 1.515705 5.973318 7.107554 41 1 0 1.958476 8.684681 2.413067 42 1 0 0.446198 10.817708 -0.989491 43 1 0 -1.583714 11.472964 0.358729 44 1 0 -0.939517 11.090530 4.826705 45 1 0 -0.259684 10.114540 6.140907 46 1 0 -0.479547 6.497710 3.633358 47 1 0 -2.255033 6.509367 3.635959 48 1 0 -1.366242 7.421429 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793265 0.000000 5 N 5.441759 3.897764 5.612016 2.845480 0.000000 6 N 5.920255 5.198740 6.221828 3.090985 1.350321 7 N 7.628552 5.352476 5.672036 4.495772 2.192064 8 N 2.556261 5.270058 7.413333 2.768831 4.376021 9 N 9.350309 12.703095 13.162339 9.025007 10.171311 10 C 7.203494 5.864380 6.203887 4.066303 2.082285 11 C 6.599081 4.043511 5.260651 3.805900 1.346386 12 C 4.088016 3.017379 5.830763 2.422731 1.445284 13 C 4.036465 2.887280 4.881853 1.402940 2.499594 14 C 2.847954 3.007956 5.879387 2.439125 3.847640 15 C 3.716405 3.810745 5.599402 2.959284 5.057251 16 C 1.738193 4.230791 7.163818 2.935758 4.262552 17 C 1.715143 6.339950 9.530210 4.984415 5.918954 18 C 2.543650 6.355797 8.782929 4.081285 5.337494 19 C 8.190297 11.585780 12.261007 7.989885 9.170514 20 C 3.983503 7.641125 9.482816 4.759613 6.048882 21 C 4.700519 8.731540 10.839018 6.081961 7.041938 22 C 6.074957 9.958217 11.636894 6.969665 7.953070 23 C 6.765799 10.227047 11.220425 6.775629 8.001837 24 C 6.297189 9.318518 9.916062 5.618728 7.141997 25 C 4.981781 7.998141 8.977049 4.480372 6.117900 26 C 5.265519 2.375785 3.626384 2.357952 3.023893 27 C 6.424480 3.625302 2.348207 2.647753 3.667842 28 C 7.594246 4.079387 1.343649 4.033503 4.688287 29 C 7.840133 3.617693 2.351920 4.946947 5.164071 30 C 6.926085 2.344010 3.609401 4.797783 4.726223 31 C 5.605753 1.355196 4.068102 3.686298 3.693448 32 H 7.985868 6.939525 6.856079 4.792244 3.124366 33 H 6.789753 3.441058 5.053226 4.292445 2.136650 34 H 4.112709 4.783494 5.739080 0.977009 3.225524 35 H 2.843150 2.290313 6.229222 3.356640 4.118173 36 H 2.449580 7.250171 10.609899 6.048346 6.842600 37 H 4.424842 8.740808 11.367621 6.583219 7.290730 38 H 6.772132 10.820228 12.685213 7.990764 8.800885 39 H 7.122528 9.759223 9.755856 5.806811 7.471048 40 H 4.925247 7.378637 7.967738 3.632130 5.621621 41 H 6.562392 4.514239 2.590502 2.247864 3.777799 42 H 8.873685 4.505366 2.595797 5.991067 6.133630 43 H 7.366595 2.555099 4.509434 5.767361 5.456934 44 H 4.157032 2.315198 6.148255 3.360971 2.073204 45 H 3.491409 3.841720 6.773305 2.726986 2.042216 46 H 4.211115 4.652774 5.474003 2.623822 5.181773 47 H 3.465809 4.391631 6.574592 3.942372 5.961595 48 H 4.611165 3.471374 4.882538 3.359588 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434644 6.429268 0.000000 9 N 9.178090 11.261148 7.633483 0.000000 10 C 1.321678 1.358174 5.728688 9.946113 0.000000 11 C 2.204004 1.321411 5.667073 11.340668 2.086282 12 C 2.432036 3.602659 3.376797 10.053740 3.471245 13 C 3.301943 4.417500 2.973570 10.018740 4.295438 14 C 4.608444 5.901381 2.478528 10.053491 5.729353 15 C 5.741659 6.939647 3.172836 10.364790 6.787843 16 C 4.703134 6.428526 1.304543 8.894709 5.976549 17 C 6.014565 8.032189 2.306601 7.760988 7.330953 18 C 5.229317 7.360716 1.378566 6.863256 6.534593 19 C 8.242612 10.384624 6.487647 1.162970 9.095869 20 C 5.618637 7.859324 2.462813 5.393771 6.839188 21 C 6.527099 8.782864 3.732501 4.832395 7.702787 22 C 7.253995 9.505541 4.877742 3.510052 8.320508 23 C 7.185688 9.394215 5.090325 2.592351 8.158652 24 C 6.367276 8.532836 4.251915 3.511816 7.342869 25 C 5.532801 7.727656 2.870873 4.834555 6.643170 26 C 4.040237 4.387082 4.430798 11.355586 4.673336 27 C 4.418621 4.497355 5.187960 11.523992 4.802097 28 C 5.508343 5.082061 6.537528 12.838384 5.656940 29 C 6.200763 5.544865 7.212197 13.928794 6.332947 30 C 5.938011 5.451348 6.692970 13.799931 6.235333 31 C 4.926535 4.892798 5.367633 12.579618 5.455479 32 H 2.100653 2.150704 6.345824 9.643931 1.081798 33 H 3.232811 2.148434 6.164832 12.287103 3.146260 34 H 3.236932 5.018439 1.923268 8.170297 4.374816 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882991 8.920776 3.350368 7.716594 8.183097 37 H 6.890666 9.102480 4.073076 5.635882 8.091082 38 H 8.082402 10.314743 5.836245 3.491381 9.116727 39 H 6.632142 8.682460 4.892002 3.495051 7.487234 40 H 5.126902 7.214433 2.524153 5.648955 6.214568 41 H 4.205652 4.556726 4.930911 10.716227 4.600338 42 H 7.149795 6.273223 8.285406 14.930589 7.160761 43 H 6.734099 6.123899 7.453803 14.712532 7.004744 44 H 3.259345 3.960025 4.091325 10.986368 4.117526 45 H 2.515485 4.185657 2.765599 9.230719 3.745523 46 H 5.641788 6.968399 2.991343 9.638834 6.671275 47 H 6.638333 7.928666 3.469656 10.542115 7.746927 48 H 6.090856 6.953590 4.180226 11.327954 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386281 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896509 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969472 2.523072 1.504214 2.481358 17 C 7.211719 4.789066 4.819099 3.915589 4.673558 18 C 6.672455 4.387707 4.272788 3.671321 4.347497 19 C 10.377975 8.975837 8.934458 8.921989 9.263415 20 C 7.387285 5.369418 5.286384 4.934339 5.478746 21 C 8.374876 6.411893 6.531467 6.147078 6.769748 22 C 9.255018 7.492893 7.598793 7.345469 7.885330 23 C 9.259107 7.685876 7.634349 7.544825 7.934184 24 C 8.374605 6.841823 6.603051 6.599905 6.872064 25 C 7.397456 5.642502 5.347183 5.237728 5.561886 26 C 3.316197 2.517891 1.524981 2.537841 2.998738 27 C 3.735555 3.585940 2.534092 3.623080 3.665550 28 C 4.403932 4.727779 3.809470 4.770807 4.657942 29 C 4.715030 5.087899 4.353907 5.125968 5.096590 30 C 4.383799 4.399080 3.851564 4.424417 4.637555 31 C 3.688598 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221280 6.632454 7.638494 33 H 1.081084 2.861280 3.589945 4.875657 5.919123 34 H 4.381074 2.658091 1.923805 2.480357 3.077308 35 H 4.916037 2.739051 2.169165 1.093557 2.154789 36 H 8.130254 5.747207 5.878396 4.951789 5.672672 37 H 8.615750 6.563352 6.822462 6.313259 7.047948 38 H 10.091254 8.353764 8.560449 8.276653 8.864351 39 H 8.625399 7.299661 6.944827 7.075911 7.213834 40 H 6.849650 5.155492 4.630785 4.613400 4.789696 41 H 4.018556 3.824976 2.724824 3.863039 3.818562 42 H 5.548000 6.136043 5.437770 6.176809 6.060449 43 H 5.032434 5.080066 4.700884 5.099363 5.350144 44 H 2.725447 1.091295 2.189207 2.816852 4.227864 45 H 3.301903 1.091380 2.177689 2.730013 4.176171 46 H 6.076297 4.224452 2.785718 2.169520 1.092366 47 H 6.848961 4.712428 3.515193 2.172167 1.093082 48 H 5.880667 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029352 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763699 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299710 6.767792 27 C 4.873461 7.239191 6.556104 10.533280 7.373755 28 C 6.128308 8.532099 7.909044 11.868542 8.753722 29 C 6.579227 8.992130 8.556428 12.919287 9.552185 30 C 5.874458 8.221715 7.968680 12.739383 9.100330 31 C 4.532892 6.859822 6.616176 11.498363 7.771877 32 H 6.759456 7.926014 7.041815 8.887158 7.135267 33 H 5.733877 7.630301 7.224156 11.294906 8.086359 34 H 2.436317 4.187173 3.172120 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607431 2.940126 37 H 4.829343 2.742442 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768501 6.907815 42 H 7.643534 10.058871 9.632879 13.936943 10.622502 43 H 6.519898 8.782620 8.670867 13.633834 9.877281 44 H 3.386227 5.145634 5.014334 9.892383 6.135877 45 H 2.552523 3.923282 3.538366 8.138949 4.486238 46 H 2.767248 4.799250 4.189986 8.574622 5.085811 47 H 2.690992 4.482877 4.394823 9.432144 5.580340 48 H 3.436270 5.707383 5.404078 10.242595 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082597 9.038867 7.930661 6.719318 27 C 8.705466 9.614343 9.370982 8.149455 7.063856 28 C 10.088786 10.997926 10.730240 9.486772 8.425431 29 C 10.851018 11.859843 11.718469 10.529491 9.386773 30 C 10.333760 11.442484 11.463918 10.369445 9.137864 31 C 8.979627 10.112092 10.194820 9.152685 7.889556 32 H 7.905786 8.355901 8.091657 7.332420 6.823943 33 H 9.102248 10.066484 10.126400 9.223671 8.166972 34 H 5.112887 6.007114 5.854243 4.737409 3.545491 35 H 6.804307 8.074510 8.404142 7.546732 6.171445 36 H 2.932485 4.252816 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051274 8.676761 7.403527 6.419221 42 H 11.928307 12.926133 12.755882 11.546298 10.425418 43 H 11.064421 12.225353 12.329759 11.281037 10.016776 44 H 7.100245 8.259305 8.573412 7.796365 6.559629 45 H 5.426211 6.528714 6.830086 6.111439 4.920058 46 H 6.442875 7.429719 7.308378 6.150466 4.920315 47 H 6.778483 7.934060 8.088421 7.122523 5.810867 48 H 7.832886 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645145 5.637840 6.466873 7.232477 7.238939 33 H 3.156607 3.668823 4.082592 4.086017 3.621153 34 H 3.196447 3.611177 4.996444 5.879392 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104267 36 H 7.302353 8.315329 9.603055 10.032397 9.217266 37 H 8.342473 9.148845 10.519216 11.167777 10.526093 38 H 10.060716 10.637997 12.023836 12.856385 12.392936 39 H 8.154364 8.188490 9.471603 10.606727 10.588467 40 H 5.900471 6.128606 7.467400 8.477625 8.320644 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988559 4.927994 4.985114 4.051185 45 H 3.462573 4.491587 5.717455 6.140463 5.434900 46 H 3.324002 3.654301 4.734721 5.439765 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406267 48 H 2.666759 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495184 0.000000 33 H 3.120141 4.161998 0.000000 34 H 4.435994 5.005957 4.958719 0.000000 35 H 2.832795 7.123843 4.789523 3.483054 0.000000 36 H 7.857474 8.727965 8.554356 5.229401 5.206397 37 H 9.148613 8.359625 9.279015 5.640850 6.817415 38 H 11.046501 9.108792 10.906905 7.030395 8.943288 39 H 9.448903 7.389570 9.498261 5.025227 8.085040 40 H 7.131761 6.464416 7.579282 2.761448 5.629922 41 H 3.369445 5.293516 4.221840 3.170554 4.522596 42 H 3.390731 8.017103 4.853215 6.933337 6.064453 43 H 2.136241 8.028748 4.131003 6.557885 4.576309 44 H 2.806414 5.154478 2.687443 3.641702 2.564516 45 H 4.106431 4.594264 3.791864 2.555336 3.019857 46 H 4.248284 7.414987 6.252111 2.655728 3.062789 47 H 4.428773 8.594208 6.840471 3.887190 2.514400 48 H 3.065553 7.890630 5.742571 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313415 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301531 4.959276 4.305051 0.000000 40 H 4.762309 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811201 10.096622 7.340886 5.439278 42 H 11.095206 12.250925 13.927996 11.582125 9.496005 43 H 9.728919 11.173581 13.144599 11.552268 9.241165 44 H 6.036963 7.111124 9.066917 8.311510 6.116882 45 H 4.828997 5.526253 7.347019 6.683761 4.608268 46 H 5.810309 6.879189 8.455283 6.376658 4.040551 47 H 5.373040 6.965500 8.863762 7.540641 5.153424 48 H 6.703480 8.112982 9.925165 8.087675 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473491 5.985213 4.530348 0.000000 45 H 4.567441 7.199673 6.085388 1.772528 0.000000 46 H 3.495127 6.394539 6.057684 4.767562 4.406540 47 H 4.897051 6.874099 5.985667 4.912791 4.822183 48 H 3.556631 5.132391 4.544115 4.416968 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586310879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000008 0.000007 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3254 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2359 1319. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000066 -0.000000168 -0.000000130 2 9 0.000000046 0.000000669 0.000000213 3 9 0.000000183 0.000000908 0.000000274 4 8 -0.000000130 0.000000242 -0.000000052 5 7 0.000000196 0.000000199 0.000000537 6 7 0.000000125 -0.000000507 0.000000531 7 7 -0.000000066 0.000000046 0.000000594 8 7 0.000000006 -0.000000262 -0.000000258 9 7 -0.000000347 -0.000001325 -0.000000576 10 6 -0.000000047 -0.000000088 0.000000719 11 6 0.000000278 0.000000263 0.000000642 12 6 0.000000230 0.000000216 0.000000393 13 6 0.000000151 0.000000157 0.000000206 14 6 -0.000000001 0.000000170 -0.000000046 15 6 -0.000000057 0.000000480 -0.000000303 16 6 -0.000000152 0.000000129 -0.000000249 17 6 -0.000000134 -0.000000323 -0.000000398 18 6 -0.000000183 -0.000000352 -0.000000124 19 6 -0.000000513 -0.000001051 -0.000000734 20 6 -0.000000240 -0.000000523 -0.000000415 21 6 -0.000000256 -0.000000795 -0.000000424 22 6 -0.000000294 -0.000001009 -0.000000459 23 6 -0.000000246 -0.000000981 -0.000000430 24 6 -0.000000254 -0.000000709 -0.000000456 25 6 -0.000000215 -0.000000520 -0.000000439 26 6 0.000000336 0.000000441 0.000000200 27 6 0.000000150 0.000000539 0.000000190 28 6 0.000000230 0.000000843 0.000000107 29 6 0.000000277 0.000000935 0.000000427 30 6 0.000000241 0.000000872 0.000000426 31 6 0.000000251 0.000000692 0.000000055 32 1 0.000000154 -0.000000297 0.000000744 33 1 0.000000304 0.000000292 0.000000845 34 1 0.000000013 -0.000000002 -0.000000187 35 1 0.000000140 0.000000294 0.000000037 36 1 -0.000000188 -0.000000484 -0.000000372 37 1 -0.000000247 -0.000000836 -0.000000361 38 1 -0.000000362 -0.000001158 -0.000000487 39 1 -0.000000259 -0.000000665 -0.000000528 40 1 -0.000000153 -0.000000329 -0.000000407 41 1 0.000000123 0.000000451 0.000000141 42 1 0.000000334 0.000001134 0.000000426 43 1 0.000000320 0.000000981 0.000000446 44 1 0.000000198 0.000000103 0.000000502 45 1 0.000000036 -0.000000008 0.000000304 46 1 0.000000024 0.000000348 -0.000000373 47 1 0.000000005 0.000000408 -0.000000472 48 1 0.000000059 0.000000582 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001325 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000080 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= -3.64D-12 DEPred=-1.38D-11 R= 2.63D-01 Trust test= 2.63D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.27035774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.562852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977244 6.694371 2 9 0 -2.005370 10.811613 2.790468 3 9 0 2.380433 9.362863 -0.051216 4 8 0 1.084752 8.431521 4.468645 5 7 0 1.112912 11.206997 5.095349 6 7 0 2.111547 10.935089 5.962620 7 7 0 2.702778 12.624643 4.577904 8 7 0 -0.487059 7.380675 6.491408 9 7 0 3.763374 4.203131 11.978402 10 6 0 3.037991 11.809902 5.611571 11 6 0 1.483541 12.211769 4.279370 12 6 0 -0.111170 10.438705 5.109431 13 6 0 -0.054418 9.196616 4.176826 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363113 7.114367 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182729 7.278560 8.051756 18 6 0 -0.862550 7.032621 7.771373 19 6 0 2.980397 4.686044 11.266894 20 6 0 0.125100 6.437943 8.682746 21 6 0 -0.109193 6.369109 10.064294 22 6 0 0.820804 5.793645 10.914438 23 6 0 2.016784 5.278598 10.393133 24 6 0 2.266422 5.349697 9.015739 25 6 0 1.326845 5.924536 8.174060 26 6 0 0.065212 9.648514 2.725259 27 6 0 1.182089 9.293443 1.967008 28 6 0 1.293247 9.720937 0.652490 29 6 0 0.324976 10.502243 0.040655 30 6 0 -0.793878 10.863903 0.784494 31 6 0 -0.902674 10.436147 2.097906 32 1 0 3.987991 11.865129 6.126096 33 1 0 0.841844 12.607250 3.504410 34 1 0 0.914042 7.995893 5.326336 35 1 0 -2.211645 8.972416 4.139679 36 1 0 -2.732904 7.070626 8.958190 37 1 0 -1.018919 6.784542 10.485367 38 1 0 0.632218 5.747668 11.981606 39 1 0 3.191819 4.952215 8.612755 40 1 0 1.515714 5.973337 7.107562 41 1 0 1.958474 8.684672 2.413071 42 1 0 0.446212 10.817720 -0.989482 43 1 0 -1.583698 11.472981 0.358738 44 1 0 -0.939512 11.090515 4.826734 45 1 0 -0.259653 10.114522 6.140918 46 1 0 -0.479556 6.497709 3.633352 47 1 0 -2.255042 6.509369 3.635957 48 1 0 -1.366253 7.421434 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918730 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246172 4.793259 0.000000 5 N 5.441774 3.897754 5.612003 2.845491 0.000000 6 N 5.920293 5.198731 6.221770 3.090974 1.350321 7 N 7.628566 5.352445 5.672025 4.495800 2.192064 8 N 2.556261 5.270063 7.413333 2.768833 4.376029 9 N 9.350309 12.703092 13.162335 9.025006 10.171307 10 C 7.203527 5.864357 6.203832 4.066311 2.082285 11 C 6.599083 4.043484 5.260670 3.805934 1.346386 12 C 4.088023 3.017390 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499594 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230798 7.163819 2.935760 4.262561 17 C 1.715142 6.339958 9.530210 4.984419 5.918969 18 C 2.543650 6.355802 8.782930 4.081288 5.337505 19 C 8.190297 11.585778 12.261004 7.989884 9.170512 20 C 3.983503 7.641128 9.482815 4.759615 6.048889 21 C 4.700518 8.731545 10.839020 6.081968 7.041954 22 C 6.074956 9.958220 11.636895 6.969670 7.953081 23 C 6.765799 10.227046 11.220422 6.775629 8.001837 24 C 6.297189 9.318516 9.916057 5.618723 7.141989 25 C 4.981782 7.998140 8.977044 4.480366 6.117894 26 C 5.265523 2.375786 3.626384 2.357951 3.023883 27 C 6.424482 3.625303 2.348207 2.647749 3.667832 28 C 7.594249 4.079387 1.343648 4.033498 4.688273 29 C 7.840138 3.617692 2.351920 4.946944 5.164054 30 C 6.926092 2.344009 3.609401 4.797781 4.726207 31 C 5.605760 1.355196 4.068102 3.686298 3.693435 32 H 7.985911 6.939501 6.856001 4.792244 3.124365 33 H 6.789738 3.441025 5.053294 4.292490 2.136650 34 H 4.112715 4.783499 5.739074 0.977009 3.225537 35 H 2.843151 2.290320 6.229224 3.356639 4.118171 36 H 2.449579 7.250178 10.609899 6.048351 6.842617 37 H 4.424841 8.740816 11.367626 6.583230 7.290755 38 H 6.772131 10.820232 12.685216 7.990772 8.800902 39 H 7.122529 9.759218 9.755847 5.806801 7.471030 40 H 4.925249 7.378634 7.967730 3.632117 5.621605 41 H 6.562392 4.514240 2.590502 2.247857 3.777793 42 H 8.873691 4.505365 2.595797 5.991063 6.133612 43 H 7.366603 2.555098 4.509434 5.767360 5.456917 44 H 4.157021 2.315214 6.148269 3.360971 2.073202 45 H 3.491432 3.841742 6.773299 2.726980 2.042217 46 H 4.211113 4.652777 5.474001 2.623815 5.181774 47 H 3.465803 4.391639 6.574595 3.942367 5.961598 48 H 4.611161 3.471378 4.882543 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434662 6.429289 0.000000 9 N 9.178094 11.261176 7.633483 0.000000 10 C 1.321678 1.358174 5.728712 9.946139 0.000000 11 C 2.204004 1.321411 5.667084 11.340679 2.086281 12 C 2.432036 3.602658 3.376789 10.053717 3.471244 13 C 3.301931 4.417506 2.973568 10.018733 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939652 3.172840 10.364801 6.787841 16 C 4.703154 6.428539 1.304543 8.894709 5.976569 17 C 6.014607 8.032211 2.306601 7.760989 7.330994 18 C 5.229349 7.360741 1.378566 6.863255 6.534629 19 C 8.242620 10.384652 6.487646 1.162970 9.095898 20 C 5.618663 7.859351 2.462813 5.393771 6.839225 21 C 6.527142 8.782901 3.732501 4.832395 7.702840 22 C 7.254031 9.505578 4.877742 3.510052 8.320557 23 C 7.185701 9.394245 5.090325 2.592351 8.158684 24 C 6.367270 8.532855 4.251915 3.511815 7.342883 25 C 5.532799 7.727675 2.870872 4.834555 6.643185 26 C 4.040206 4.387071 4.430798 11.355582 4.673308 27 C 4.418575 4.497350 5.187960 11.523988 4.802059 28 C 5.508291 5.082044 6.537528 12.838380 5.656889 29 C 6.200715 5.544832 7.212198 13.928790 6.332893 30 C 5.937975 5.451309 6.692972 13.799927 6.235287 31 C 4.926509 4.892769 5.367635 12.579614 5.455445 32 H 2.100652 2.150704 6.345853 9.643969 1.081798 33 H 3.232811 2.148434 6.164838 12.287110 3.146260 34 H 3.236935 5.018471 1.923270 8.170295 4.374835 35 H 5.085783 6.138596 3.322419 10.949543 6.146257 36 H 6.883039 8.920799 3.350368 7.716595 8.183143 37 H 6.890726 9.102523 4.073078 5.635881 8.091147 38 H 8.082446 10.314786 5.836246 3.491381 9.116785 39 H 6.632118 8.682473 4.892001 3.495051 7.487232 40 H 5.126880 7.214441 2.524152 5.648954 6.214565 41 H 4.205604 4.556738 4.930909 10.716223 4.600307 42 H 7.149744 6.273185 8.285408 14.930584 7.160701 43 H 6.734067 6.123853 7.453806 14.712528 7.004697 44 H 3.259350 3.960018 4.091304 10.986335 4.117526 45 H 2.515495 4.185657 2.765588 9.230682 3.745528 46 H 5.641777 6.968411 2.991349 9.638848 6.671273 47 H 6.638333 7.928671 3.469659 10.542127 7.746928 48 H 6.090842 6.953590 4.180230 11.327965 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386292 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969472 2.523073 1.504214 2.481359 17 C 7.211725 4.789066 4.819100 3.915589 4.673557 18 C 6.672465 4.387700 4.272788 3.671321 4.347500 19 C 10.377987 8.975815 8.934452 8.921990 9.263424 20 C 7.387297 5.369405 5.286381 4.934339 5.478752 21 C 8.374893 6.411887 6.531468 6.147078 6.769752 22 C 9.255035 7.492882 7.598792 7.345469 7.885335 23 C 9.259120 7.685857 7.634344 7.544826 7.934193 24 C 8.374612 6.841798 6.603042 6.599906 6.872076 25 C 7.397463 5.642479 5.347175 5.237729 5.561897 26 C 3.316201 2.517893 1.524982 2.537842 2.998740 27 C 3.735574 3.585939 2.534091 3.623081 3.665551 28 C 4.403943 4.727780 3.809470 4.770809 4.657945 29 C 4.715024 5.087902 4.353908 5.125972 5.096594 30 C 4.383781 4.399086 3.851566 4.424421 4.637559 31 C 3.688582 3.113802 2.564739 3.127536 3.617185 32 H 3.130946 4.457736 5.221272 6.632457 7.638489 33 H 1.081084 2.861278 3.589965 4.875659 5.919138 34 H 4.381104 2.658089 1.923804 2.480358 3.077306 35 H 4.916027 2.739054 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615771 6.563354 6.822467 6.313260 7.047948 38 H 10.091273 8.353757 8.560450 8.276654 8.864355 39 H 8.625402 7.299630 6.944815 7.075910 7.213848 40 H 6.849652 5.155463 4.630773 4.613400 4.789710 41 H 4.018587 3.824972 2.724822 3.863038 3.818562 42 H 5.547993 6.136046 5.437770 6.176812 6.060453 43 H 5.032407 5.080073 4.700886 5.099368 5.350149 44 H 2.725437 1.091295 2.189206 2.816845 4.227860 45 H 3.301899 1.091380 2.177689 2.730023 4.176177 46 H 6.076312 4.224449 2.785715 2.169520 1.092367 47 H 6.848967 4.712430 3.515193 2.172167 1.093082 48 H 5.880675 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909045 11.868538 8.753721 29 C 6.579230 8.992133 8.556430 12.919284 9.552185 30 C 5.874462 8.221720 7.968683 12.739380 9.100331 31 C 4.532896 6.859826 6.616179 11.498359 7.771877 32 H 6.759480 7.926068 7.041861 8.887199 7.135316 33 H 5.733874 7.630290 7.224155 11.294913 8.086361 34 H 2.436320 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768497 6.907813 42 H 7.643537 10.058874 9.632881 13.936940 10.622502 43 H 6.519903 8.782626 8.670871 13.633831 9.877282 44 H 3.386211 5.145615 5.014312 9.892351 6.135850 45 H 2.552530 3.923289 3.538358 8.138914 4.486218 46 H 2.767250 4.799252 4.189992 8.574636 5.085820 47 H 2.690992 4.482874 4.394826 9.432155 5.580346 48 H 3.436271 5.707382 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930655 6.719313 27 C 8.705468 9.614344 9.370980 8.149449 7.063851 28 C 10.088789 10.997928 10.730238 9.486767 8.425427 29 C 10.851021 11.859845 11.718468 10.529487 9.386769 30 C 10.333763 11.442485 11.463916 10.369440 9.137860 31 C 8.979630 10.112094 10.194819 9.152681 7.889552 32 H 7.905856 8.355969 8.091702 7.332441 6.823965 33 H 9.102250 10.066488 10.126407 9.223679 8.166978 34 H 5.112894 6.007119 5.854243 4.737403 3.545485 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676758 7.403521 6.419214 42 H 11.928310 12.926135 12.755880 11.546293 10.425415 43 H 11.064425 12.225355 12.329757 11.281033 10.016774 44 H 7.100221 8.259279 8.573381 7.796331 6.559597 45 H 5.426199 6.528695 6.830055 6.111400 4.920023 46 H 6.442882 7.429728 7.308391 6.150482 4.920330 47 H 6.778485 7.934065 8.088431 7.122537 5.810880 48 H 7.832890 8.935628 8.935816 7.822521 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645110 5.637788 6.466805 7.232408 7.238883 33 H 3.156636 3.668881 4.082649 4.086051 3.621159 34 H 3.196446 3.611172 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032401 9.217270 37 H 8.342479 9.148850 10.519221 11.167783 10.526099 38 H 10.060718 10.638000 12.023839 12.856388 12.392938 39 H 8.154355 8.188481 9.471595 10.606720 10.588460 40 H 5.900463 6.128597 7.467393 8.477619 8.320639 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739531 3.988570 4.928009 4.985133 4.051205 45 H 3.462575 4.491583 5.717452 6.140467 5.434910 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008389 4.727613 5.639645 5.960347 5.406274 48 H 2.666762 3.192210 3.928299 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495145 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435995 5.005973 4.958753 0.000000 35 H 2.832799 7.123842 4.789507 3.483055 0.000000 36 H 7.857478 8.728027 8.554340 5.229407 5.206396 37 H 9.148619 8.359711 9.279015 5.640861 6.817415 38 H 11.046504 9.108872 10.906909 7.030403 8.943286 39 H 9.448896 7.389570 9.498270 5.025216 8.085039 40 H 7.131755 6.464414 7.579288 2.761433 5.629921 41 H 3.369445 5.293467 4.221908 3.170547 4.522595 42 H 3.390731 8.017026 4.853248 6.933334 6.064457 43 H 2.136240 8.028693 4.130990 6.557886 4.576315 44 H 2.806431 5.154479 2.687425 3.641696 2.564510 45 H 4.106442 4.594271 3.791855 2.555326 3.019874 46 H 4.248284 7.414981 6.252137 2.655724 3.062789 47 H 4.428779 8.594208 6.840479 3.887187 2.514403 48 H 3.065557 7.890613 5.742590 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811205 10.096624 7.340876 5.439266 42 H 11.095209 12.250930 13.927999 11.582118 9.495999 43 H 9.728924 11.173587 13.144601 11.552261 9.241161 44 H 6.036944 7.111107 9.066893 8.311473 6.116848 45 H 4.829005 5.526254 7.347005 6.683715 4.608226 46 H 5.810311 6.879193 8.455291 6.376676 4.040570 47 H 5.373037 6.965497 8.863764 7.540659 5.153442 48 H 6.703479 8.112983 9.925170 8.087690 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985233 4.530369 0.000000 45 H 4.567429 7.199677 6.085402 1.772527 0.000000 46 H 3.495123 6.394539 6.057686 4.767556 4.406539 47 H 4.897051 6.874106 5.985675 4.912786 4.822192 48 H 3.556634 5.132397 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584220538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000009 -0.000007 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1615 1400. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3201 1806. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 0.000000012 -0.000000310 2 9 0.000000348 0.000000461 0.000000440 3 9 0.000000287 0.000000867 0.000000167 4 8 0.000000211 0.000000036 0.000000081 5 7 0.000000050 -0.000000136 0.000000447 6 7 0.000000042 0.000000200 0.000000450 7 7 0.000000469 0.000000065 0.000001034 8 7 -0.000000183 -0.000000033 -0.000000199 9 7 -0.000000489 -0.000001258 -0.000000707 10 6 0.000000329 -0.000000191 0.000000644 11 6 0.000000112 0.000000057 0.000000751 12 6 -0.000000063 -0.000000065 0.000000246 13 6 -0.000000014 0.000000329 -0.000000002 14 6 0.000000071 0.000000371 -0.000000145 15 6 0.000000091 0.000000366 -0.000000315 16 6 0.000000082 -0.000000113 -0.000000100 17 6 -0.000000157 -0.000000391 -0.000000215 18 6 -0.000000103 -0.000000359 -0.000000505 19 6 -0.000000205 -0.000001230 -0.000000410 20 6 -0.000000163 -0.000000602 -0.000000325 21 6 -0.000000257 -0.000000792 -0.000000374 22 6 -0.000000337 -0.000000955 -0.000000470 23 6 -0.000000386 -0.000000897 -0.000000605 24 6 -0.000000265 -0.000000706 -0.000000533 25 6 -0.000000202 -0.000000518 -0.000000406 26 6 -0.000000073 0.000000557 0.000000183 27 6 0.000000176 0.000000625 0.000000134 28 6 0.000000214 0.000000777 0.000000391 29 6 0.000000274 0.000000984 0.000000273 30 6 0.000000301 0.000000869 0.000000313 31 6 0.000000146 0.000000595 0.000000537 32 1 0.000000076 -0.000000240 0.000000699 33 1 0.000000175 0.000000355 0.000000631 34 1 -0.000000046 -0.000000001 0.000000052 35 1 -0.000000015 0.000000388 -0.000000069 36 1 -0.000000183 -0.000000496 -0.000000364 37 1 -0.000000260 -0.000000828 -0.000000352 38 1 -0.000000338 -0.000001172 -0.000000468 39 1 -0.000000262 -0.000000686 -0.000000526 40 1 -0.000000178 -0.000000349 -0.000000409 41 1 0.000000112 0.000000490 0.000000030 42 1 0.000000322 0.000001133 0.000000394 43 1 0.000000294 0.000000978 0.000000461 44 1 0.000000051 0.000000232 0.000000303 45 1 0.000000048 -0.000000190 0.000000213 46 1 -0.000000062 0.000000365 -0.000000402 47 1 -0.000000043 0.000000453 -0.000000424 48 1 0.000000071 0.000000642 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000087 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= 1.00D-11 DEPred=-1.56D-11 R=-6.40D-01 Trust test=-6.40D-01 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-8.29435513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 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0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.726268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977256 6.694373 2 9 0 -2.005378 10.811602 2.790464 3 9 0 2.380427 9.362865 -0.051223 4 8 0 1.084755 8.431537 4.468651 5 7 0 1.112905 11.207001 5.095357 6 7 0 2.111508 10.935110 5.962671 7 7 0 2.702803 12.624618 4.577927 8 7 0 -0.487054 7.380680 6.491406 9 7 0 3.763375 4.203115 11.978391 10 6 0 3.037972 11.809904 5.611628 11 6 0 1.483572 12.211746 4.279362 12 6 0 -0.111182 10.438718 5.109419 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350908 8.340589 4.375884 15 6 0 -1.363105 7.114365 3.453562 16 6 0 -1.472197 7.893357 5.806944 17 6 0 -2.182722 7.278572 8.051757 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980399 4.686033 11.266885 20 6 0 0.125106 6.437947 8.682744 21 6 0 -0.109181 6.369122 10.064293 22 6 0 0.820816 5.793653 10.914435 23 6 0 2.016787 5.278593 10.393126 24 6 0 2.266419 5.349682 9.015730 25 6 0 1.326842 5.924526 8.174054 26 6 0 0.065209 9.648515 2.725254 27 6 0 1.182087 9.293447 1.967004 28 6 0 1.293240 9.720936 0.652483 29 6 0 0.324964 10.502235 0.040646 30 6 0 -0.793890 10.863892 0.784487 31 6 0 -0.902682 10.436141 2.097900 32 1 0 3.987955 11.865138 6.126185 33 1 0 0.841906 12.607210 3.504368 34 1 0 0.914043 7.995911 5.326342 35 1 0 -2.211646 8.972413 4.139674 36 1 0 -2.732896 7.070639 8.958193 37 1 0 -1.018901 6.784566 10.485369 38 1 0 0.632235 5.747684 11.981604 39 1 0 3.191809 4.952189 8.612743 40 1 0 1.515706 5.973320 7.107554 41 1 0 1.958475 8.684681 2.413066 42 1 0 0.446196 10.817708 -0.989492 43 1 0 -1.583715 11.472964 0.358730 44 1 0 -0.939517 11.090531 4.826704 45 1 0 -0.259685 10.114540 6.140906 46 1 0 -0.479547 6.497710 3.633358 47 1 0 -2.255033 6.509367 3.635959 48 1 0 -1.366242 7.421429 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918719 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793266 0.000000 5 N 5.441758 3.897764 5.612017 2.845479 0.000000 6 N 5.920253 5.198741 6.221832 3.090986 1.350321 7 N 7.628552 5.352478 5.672036 4.495770 2.192064 8 N 2.556261 5.270058 7.413333 2.768831 4.376020 9 N 9.350309 12.703095 13.162340 9.025007 10.171311 10 C 7.203493 5.864381 6.203891 4.066303 2.082285 11 C 6.599081 4.043513 5.260650 3.805899 1.346386 12 C 4.088016 3.017378 5.830763 2.422731 1.445284 13 C 4.036465 2.887280 4.881853 1.402940 2.499594 14 C 2.847954 3.007955 5.879386 2.439125 3.847640 15 C 3.716405 3.810745 5.599401 2.959285 5.057251 16 C 1.738193 4.230791 7.163818 2.935758 4.262552 17 C 1.715143 6.339950 9.530210 4.984415 5.918954 18 C 2.543650 6.355797 8.782930 4.081285 5.337493 19 C 8.190297 11.585780 12.261008 7.989885 9.170514 20 C 3.983503 7.641125 9.482816 4.759613 6.048882 21 C 4.700519 8.731540 10.839018 6.081962 7.041938 22 C 6.074957 9.958217 11.636895 6.969665 7.953070 23 C 6.765799 10.227046 11.220425 6.775629 8.001836 24 C 6.297189 9.318517 9.916062 5.618727 7.141996 25 C 4.981781 7.998140 8.977049 4.480371 6.117899 26 C 5.265519 2.375785 3.626384 2.357952 3.023893 27 C 6.424480 3.625302 2.348207 2.647754 3.667843 28 C 7.594246 4.079387 1.343649 4.033503 4.688287 29 C 7.840133 3.617693 2.351920 4.946948 5.164072 30 C 6.926085 2.344010 3.609401 4.797783 4.726224 31 C 5.605753 1.355195 4.068102 3.686298 3.693449 32 H 7.985867 6.939526 6.856084 4.792244 3.124366 33 H 6.789755 3.441060 5.053222 4.292443 2.136650 34 H 4.112709 4.783494 5.739081 0.977009 3.225523 35 H 2.843150 2.290312 6.229222 3.356640 4.118173 36 H 2.449580 7.250170 10.609899 6.048346 6.842600 37 H 4.424842 8.740808 11.367622 6.583220 7.290731 38 H 6.772132 10.820228 12.685214 7.990765 8.800886 39 H 7.122528 9.759222 9.755856 5.806811 7.471046 40 H 4.925247 7.378636 7.967738 3.632129 5.621619 41 H 6.562392 4.514239 2.590502 2.247865 3.777799 42 H 8.873685 4.505366 2.595797 5.991067 6.133631 43 H 7.366595 2.555099 4.509434 5.767361 5.456934 44 H 4.157033 2.315196 6.148254 3.360971 2.073204 45 H 3.491409 3.841719 6.773306 2.726987 2.042216 46 H 4.211115 4.652773 5.474003 2.623822 5.181773 47 H 3.465809 4.391630 6.574591 3.942372 5.961595 48 H 4.611165 3.471374 4.882537 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434643 6.429267 0.000000 9 N 9.178088 11.261145 7.633483 0.000000 10 C 1.321678 1.358174 5.728686 9.946111 0.000000 11 C 2.204004 1.321411 5.667072 11.340667 2.086282 12 C 2.432036 3.602659 3.376798 10.053741 3.471245 13 C 3.301943 4.417500 2.973570 10.018740 4.295438 14 C 4.608444 5.901381 2.478528 10.053491 5.729352 15 C 5.741659 6.939646 3.172836 10.364791 6.787843 16 C 4.703133 6.428526 1.304543 8.894709 5.976548 17 C 6.014563 8.032189 2.306601 7.760988 7.330952 18 C 5.229316 7.360715 1.378566 6.863256 6.534591 19 C 8.242611 10.384621 6.487647 1.162970 9.095867 20 C 5.618636 7.859322 2.462813 5.393771 6.839186 21 C 6.527098 8.782864 3.732501 4.832395 7.702786 22 C 7.253994 9.505540 4.877742 3.510052 8.320506 23 C 7.185686 9.394213 5.090325 2.592351 8.158650 24 C 6.367274 8.532832 4.251915 3.511816 7.342866 25 C 5.532799 7.727653 2.870873 4.834555 6.643167 26 C 4.040239 4.387082 4.430798 11.355587 4.673337 27 C 4.418624 4.497355 5.187960 11.523993 4.802099 28 C 5.508346 5.082062 6.537528 12.838384 5.656943 29 C 6.200765 5.544866 7.212197 13.928795 6.332950 30 C 5.938013 5.451350 6.692969 13.799931 6.235335 31 C 4.926537 4.892800 5.367632 12.579618 5.455481 32 H 2.100653 2.150704 6.345822 9.643928 1.081798 33 H 3.232810 2.148435 6.164832 12.287102 3.146260 34 H 3.236932 5.018438 1.923268 8.170297 4.374815 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882989 8.920775 3.350368 7.716594 8.183095 37 H 6.890666 9.102480 4.073077 5.635882 8.091081 38 H 8.082401 10.314743 5.836246 3.491381 9.116726 39 H 6.632140 8.682456 4.892002 3.495051 7.487230 40 H 5.126900 7.214429 2.524153 5.648955 6.214564 41 H 4.205656 4.556726 4.930911 10.716227 4.600341 42 H 7.149798 6.273225 8.285406 14.930589 7.160764 43 H 6.734101 6.123901 7.453803 14.712532 7.004746 44 H 3.259345 3.960026 4.091326 10.986369 4.117527 45 H 2.515484 4.185657 2.765599 9.230720 3.745522 46 H 5.641789 6.968398 2.991343 9.638834 6.671275 47 H 6.638333 7.928666 3.469656 10.542116 7.746927 48 H 6.090857 6.953590 4.180226 11.327954 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798901 2.545022 1.566302 0.000000 15 C 5.896508 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969472 2.523072 1.504214 2.481358 17 C 7.211719 4.789066 4.819099 3.915589 4.673558 18 C 6.672454 4.387708 4.272788 3.671321 4.347497 19 C 10.377974 8.975837 8.934458 8.921990 9.263415 20 C 7.387284 5.369418 5.286384 4.934339 5.478746 21 C 8.374876 6.411895 6.531468 6.147078 6.769748 22 C 9.255018 7.492894 7.598793 7.345469 7.885329 23 C 9.259106 7.685877 7.634349 7.544825 7.934184 24 C 8.374602 6.841823 6.603051 6.599905 6.872065 25 C 7.397454 5.642502 5.347183 5.237728 5.561886 26 C 3.316196 2.517891 1.524981 2.537840 2.998737 27 C 3.735554 3.585940 2.534092 3.623080 3.665549 28 C 4.403932 4.727779 3.809470 4.770806 4.657942 29 C 4.715030 5.087899 4.353907 5.125968 5.096590 30 C 4.383800 4.399080 3.851564 4.424416 4.637555 31 C 3.688598 3.113795 2.564736 3.127531 3.617181 32 H 3.130947 4.457737 5.221281 6.632454 7.638494 33 H 1.081084 2.861280 3.589944 4.875657 5.919122 34 H 4.381072 2.658091 1.923805 2.480358 3.077309 35 H 4.916038 2.739051 2.169165 1.093557 2.154789 36 H 8.130255 5.747208 5.878396 4.951789 5.672672 37 H 8.615752 6.563354 6.822463 6.313259 7.047947 38 H 10.091255 8.353766 8.560449 8.276653 8.864350 39 H 8.625395 7.299660 6.944827 7.075910 7.213834 40 H 6.849647 5.155491 4.630785 4.613400 4.789697 41 H 4.018555 3.824977 2.724824 3.863039 3.818562 42 H 5.548001 6.136042 5.437769 6.176808 6.060449 43 H 5.032435 5.080066 4.700883 5.099363 5.350144 44 H 2.725448 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177688 2.730013 4.176171 46 H 6.076296 4.224452 2.785718 2.169520 1.092366 47 H 6.848961 4.712428 3.515193 2.172166 1.093082 48 H 5.880667 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299710 6.767793 27 C 4.873461 7.239191 6.556104 10.533280 7.373755 28 C 6.128308 8.532099 7.909044 11.868542 8.753722 29 C 6.579227 8.992130 8.556428 12.919287 9.552185 30 C 5.874458 8.221715 7.968680 12.739383 9.100330 31 C 4.532891 6.859822 6.616176 11.498363 7.771877 32 H 6.759454 7.926012 7.041812 8.887155 7.135265 33 H 5.733877 7.630302 7.224156 11.294905 8.086358 34 H 2.436317 4.187173 3.172120 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940126 37 H 4.829343 2.742442 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643534 10.058871 9.632879 13.936944 10.622502 43 H 6.519898 8.782620 8.670867 13.633834 9.877281 44 H 3.386228 5.145635 5.014336 9.892385 6.135878 45 H 2.552523 3.923282 3.538366 8.138950 4.486239 46 H 2.767248 4.799250 4.189986 8.574622 5.085811 47 H 2.690992 4.482877 4.394823 9.432144 5.580341 48 H 3.436270 5.707383 5.404078 10.242595 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038868 7.930661 6.719318 27 C 8.705467 9.614344 9.370983 8.149455 7.063856 28 C 10.088787 10.997927 10.730240 9.486772 8.425431 29 C 10.851019 11.859844 11.718470 10.529491 9.386772 30 C 10.333760 11.442484 11.463918 10.369444 9.137863 31 C 8.979627 10.112093 10.194820 9.152685 7.889555 32 H 7.905783 8.355898 8.091654 7.332416 6.823940 33 H 9.102249 10.066484 10.126399 9.223669 8.166970 34 H 5.112887 6.007114 5.854243 4.737409 3.545491 35 H 6.804307 8.074510 8.404142 7.546732 6.171445 36 H 2.932485 4.252816 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676761 7.403528 6.419221 42 H 11.928308 12.926134 12.755882 11.546298 10.425418 43 H 11.064421 12.225353 12.329759 11.281036 10.016776 44 H 7.100246 8.259307 8.573413 7.796365 6.559630 45 H 5.426212 6.528716 6.830087 6.111440 4.920059 46 H 6.442875 7.429719 7.308378 6.150466 4.920315 47 H 6.778483 7.934060 8.088421 7.122523 5.810867 48 H 7.832886 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645147 5.637843 6.466877 7.232481 7.238942 33 H 3.156605 3.668820 4.082589 4.086015 3.621152 34 H 3.196447 3.611177 4.996444 5.879392 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104267 36 H 7.302353 8.315329 9.603055 10.032397 9.217265 37 H 8.342474 9.148846 10.519216 11.167778 10.526094 38 H 10.060716 10.637998 12.023837 12.856386 12.392936 39 H 8.154363 8.188490 9.471603 10.606727 10.588467 40 H 5.900470 6.128606 7.467400 8.477625 8.320643 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988558 4.927993 4.985113 4.051184 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324002 3.654301 4.734721 5.439765 5.222875 47 H 4.008385 4.727611 5.639640 5.960340 5.406267 48 H 2.666758 3.192205 3.928293 4.235701 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495186 0.000000 33 H 3.120141 4.161998 0.000000 34 H 4.435994 5.005956 4.958717 0.000000 35 H 2.832795 7.123842 4.789524 3.483054 0.000000 36 H 7.857474 8.727962 8.554358 5.229401 5.206397 37 H 9.148614 8.359623 9.279017 5.640850 6.817416 38 H 11.046502 9.108789 10.906906 7.030396 8.943288 39 H 9.448903 7.389566 9.498258 5.025226 8.085040 40 H 7.131760 6.464412 7.579278 2.761447 5.629922 41 H 3.369445 5.293519 4.221837 3.170554 4.522596 42 H 3.390731 8.017108 4.853213 6.933337 6.064452 43 H 2.136241 8.028751 4.131003 6.557885 4.576308 44 H 2.806413 5.154478 2.687444 3.641702 2.564516 45 H 4.106430 4.594263 3.791865 2.555336 3.019856 46 H 4.248283 7.414988 6.252110 2.655728 3.062789 47 H 4.428773 8.594208 6.840471 3.887190 2.514400 48 H 3.065552 7.890631 5.742570 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811202 10.096622 7.340886 5.439277 42 H 11.095205 12.250925 13.927997 11.582125 9.496004 43 H 9.728918 11.173581 13.144599 11.552267 9.241165 44 H 6.036964 7.111127 9.066919 8.311510 6.116882 45 H 4.828997 5.526255 7.347021 6.683762 4.608267 46 H 5.810309 6.879189 8.455283 6.376658 4.040551 47 H 5.373040 6.965499 8.863762 7.540642 5.153425 48 H 6.703480 8.112982 9.925165 8.087675 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473490 5.985212 4.530347 0.000000 45 H 4.567441 7.199673 6.085387 1.772528 0.000000 46 H 3.495127 6.394539 6.057684 4.767562 4.406540 47 H 4.897051 6.874099 5.985666 4.912791 4.822183 48 H 3.556630 5.132391 4.544115 4.416968 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586498889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000010 0.000007 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2960 2800. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2210 1158. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000072 -0.000000179 -0.000000118 2 9 0.000000017 0.000000684 0.000000192 3 9 0.000000177 0.000000912 0.000000280 4 8 -0.000000155 0.000000256 -0.000000072 5 7 0.000000205 0.000000208 0.000000550 6 7 0.000000130 -0.000000545 0.000000534 7 7 -0.000000078 0.000000056 0.000000568 8 7 0.000000009 -0.000000262 -0.000000269 9 7 -0.000000342 -0.000001326 -0.000000573 10 6 -0.000000086 -0.000000092 0.000000717 11 6 0.000000286 0.000000272 0.000000642 12 6 0.000000250 0.000000227 0.000000410 13 6 0.000000163 0.000000166 0.000000215 14 6 -0.000000010 0.000000145 -0.000000039 15 6 -0.000000064 0.000000481 -0.000000305 16 6 -0.000000144 0.000000142 -0.000000251 17 6 -0.000000135 -0.000000312 -0.000000405 18 6 -0.000000191 -0.000000357 -0.000000111 19 6 -0.000000530 -0.000001044 -0.000000752 20 6 -0.000000245 -0.000000519 -0.000000424 21 6 -0.000000255 -0.000000795 -0.000000420 22 6 -0.000000282 -0.000001014 -0.000000458 23 6 -0.000000245 -0.000000981 -0.000000419 24 6 -0.000000256 -0.000000708 -0.000000452 25 6 -0.000000207 -0.000000526 -0.000000442 26 6 0.000000381 0.000000425 0.000000201 27 6 0.000000136 0.000000538 0.000000202 28 6 0.000000235 0.000000839 0.000000100 29 6 0.000000281 0.000000930 0.000000428 30 6 0.000000230 0.000000878 0.000000428 31 6 0.000000271 0.000000694 0.000000039 32 1 0.000000155 -0.000000298 0.000000746 33 1 0.000000306 0.000000292 0.000000850 34 1 0.000000013 -0.000000001 -0.000000199 35 1 0.000000149 0.000000284 0.000000047 36 1 -0.000000189 -0.000000487 -0.000000370 37 1 -0.000000248 -0.000000834 -0.000000360 38 1 -0.000000363 -0.000001156 -0.000000491 39 1 -0.000000261 -0.000000665 -0.000000528 40 1 -0.000000153 -0.000000330 -0.000000407 41 1 0.000000122 0.000000451 0.000000146 42 1 0.000000334 0.000001135 0.000000425 43 1 0.000000318 0.000000984 0.000000442 44 1 0.000000216 0.000000094 0.000000515 45 1 0.000000035 0.000000006 0.000000309 46 1 0.000000026 0.000000348 -0.000000372 47 1 0.000000008 0.000000405 -0.000000476 48 1 0.000000058 0.000000577 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001326 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000092 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= -1.82D-12 DEPred=-1.73D-11 R= 1.05D-01 Trust test= 1.05D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.38274222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 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-0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56876 0.00000 0.00000 0.00003 0.00003 -1.56873 D15 2.56796 0.00000 0.00000 0.00003 0.00003 2.56799 D16 0.52848 0.00000 0.00000 0.00003 0.00003 0.52851 D17 1.53700 0.00000 0.00000 0.00003 0.00003 1.53703 D18 -0.60947 0.00000 0.00000 0.00003 0.00003 -0.60944 D19 -2.64895 0.00000 0.00000 0.00003 0.00003 -2.64892 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12401 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 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0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.946464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964433 7.977243 6.694371 2 9 0 -2.005369 10.811614 2.790468 3 9 0 2.380434 9.362863 -0.051215 4 8 0 1.084752 8.431520 4.468645 5 7 0 1.112912 11.206997 5.095349 6 7 0 2.111550 10.935088 5.962617 7 7 0 2.702776 12.624645 4.577903 8 7 0 -0.487059 7.380674 6.491408 9 7 0 3.763374 4.203132 11.978402 10 6 0 3.037992 11.809903 5.611567 11 6 0 1.483539 12.211770 4.279370 12 6 0 -0.111169 10.438705 5.109431 13 6 0 -0.054418 9.196616 4.176826 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363113 7.114366 3.453559 16 6 0 -1.472202 7.893351 5.806945 17 6 0 -2.182729 7.278560 8.051755 18 6 0 -0.862550 7.032621 7.771373 19 6 0 2.980397 4.686044 11.266895 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109193 6.369109 10.064294 22 6 0 0.820804 5.793645 10.914438 23 6 0 2.016784 5.278599 10.393133 24 6 0 2.266422 5.349697 9.015739 25 6 0 1.326844 5.924536 8.174061 26 6 0 0.065212 9.648514 2.725260 27 6 0 1.182090 9.293443 1.967009 28 6 0 1.293248 9.720937 0.652490 29 6 0 0.324977 10.502244 0.040655 30 6 0 -0.793877 10.863903 0.784495 31 6 0 -0.902673 10.436147 2.097906 32 1 0 3.987993 11.865129 6.126090 33 1 0 0.841840 12.607253 3.504413 34 1 0 0.914042 7.995893 5.326336 35 1 0 -2.211645 8.972416 4.139679 36 1 0 -2.732905 7.070625 8.958190 37 1 0 -1.018919 6.784542 10.485367 38 1 0 0.632217 5.747668 11.981606 39 1 0 3.191818 4.952215 8.612755 40 1 0 1.515714 5.973336 7.107562 41 1 0 1.958474 8.684672 2.413071 42 1 0 0.446213 10.817720 -0.989482 43 1 0 -1.583697 11.472981 0.358738 44 1 0 -0.939512 11.090514 4.826736 45 1 0 -0.259652 10.114521 6.140919 46 1 0 -0.479556 6.497709 3.633351 47 1 0 -2.255042 6.509369 3.635957 48 1 0 -1.366253 7.421434 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918731 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793259 0.000000 5 N 5.441775 3.897753 5.612001 2.845492 0.000000 6 N 5.920296 5.198730 6.221765 3.090974 1.350321 7 N 7.628567 5.352443 5.672024 4.495802 2.192064 8 N 2.556261 5.270063 7.413333 2.768833 4.376029 9 N 9.350309 12.703092 13.162334 9.025006 10.171308 10 C 7.203530 5.864356 6.203828 4.066311 2.082284 11 C 6.599083 4.043482 5.260671 3.805936 1.346386 12 C 4.088024 3.017391 5.830762 2.422731 1.445284 13 C 4.036469 2.887286 4.881852 1.402939 2.499594 14 C 2.847954 3.007963 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230799 7.163819 2.935760 4.262561 17 C 1.715142 6.339958 9.530210 4.984419 5.918970 18 C 2.543650 6.355803 8.782930 4.081288 5.337506 19 C 8.190297 11.585779 12.261003 7.989884 9.170512 20 C 3.983503 7.641128 9.482815 4.759615 6.048890 21 C 4.700518 8.731545 10.839019 6.081968 7.041954 22 C 6.074956 9.958221 11.636895 6.969670 7.953082 23 C 6.765799 10.227047 11.220422 6.775629 8.001838 24 C 6.297189 9.318516 9.916056 5.618723 7.141990 25 C 4.981782 7.998140 8.977043 4.480366 6.117894 26 C 5.265523 2.375786 3.626384 2.357950 3.023882 27 C 6.424483 3.625303 2.348207 2.647748 3.667831 28 C 7.594250 4.079387 1.343648 4.033498 4.688271 29 C 7.840139 3.617692 2.351920 4.946944 5.164053 30 C 6.926092 2.344009 3.609401 4.797781 4.726206 31 C 5.605760 1.355196 4.068102 3.686298 3.693434 32 H 7.985914 6.939500 6.855996 4.792244 3.124365 33 H 6.789737 3.441023 5.053299 4.292493 2.136650 34 H 4.112716 4.783500 5.739074 0.977009 3.225538 35 H 2.843151 2.290320 6.229224 3.356639 4.118171 36 H 2.449579 7.250178 10.609899 6.048351 6.842618 37 H 4.424841 8.740816 11.367626 6.583230 7.290755 38 H 6.772131 10.820232 12.685215 7.990772 8.800902 39 H 7.122529 9.759218 9.755847 5.806801 7.471031 40 H 4.925249 7.378635 7.967730 3.632117 5.621606 41 H 6.562392 4.514240 2.590502 2.247857 3.777792 42 H 8.873691 4.505365 2.595797 5.991063 6.133611 43 H 7.366604 2.555098 4.509434 5.767360 5.456915 44 H 4.157021 2.315215 6.148270 3.360971 2.073202 45 H 3.491433 3.841743 6.773298 2.726979 2.042217 46 H 4.211113 4.652777 5.474001 2.623815 5.181775 47 H 3.465802 4.391639 6.574595 3.942367 5.961598 48 H 4.611161 3.471378 4.882543 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434663 6.429290 0.000000 9 N 9.178095 11.261178 7.633483 0.000000 10 C 1.321678 1.358174 5.728714 9.946141 0.000000 11 C 2.204004 1.321411 5.667085 11.340680 2.086281 12 C 2.432036 3.602658 3.376789 10.053716 3.471244 13 C 3.301931 4.417506 2.973568 10.018732 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729356 15 C 5.741652 6.939652 3.172840 10.364801 6.787841 16 C 4.703155 6.428540 1.304543 8.894709 5.976570 17 C 6.014609 8.032213 2.306601 7.760989 7.330997 18 C 5.229351 7.360742 1.378566 6.863255 6.534631 19 C 8.242621 10.384655 6.487646 1.162970 9.095900 20 C 5.618665 7.859353 2.462813 5.393771 6.839227 21 C 6.527145 8.782903 3.732501 4.832395 7.702843 22 C 7.254033 9.505581 4.877742 3.510052 8.320560 23 C 7.185703 9.394247 5.090325 2.592351 8.158687 24 C 6.367271 8.532858 4.251915 3.511815 7.342886 25 C 5.532800 7.727677 2.870872 4.834555 6.643187 26 C 4.040204 4.387070 4.430798 11.355582 4.673306 27 C 4.418572 4.497350 5.187960 11.523988 4.802056 28 C 5.508287 5.082043 6.537528 12.838379 5.656886 29 C 6.200712 5.544829 7.212198 13.928790 6.332889 30 C 5.937973 5.451306 6.692972 13.799927 6.235284 31 C 4.926507 4.892767 5.367635 12.579614 5.455443 32 H 2.100652 2.150704 6.345855 9.643973 1.081798 33 H 3.232811 2.148434 6.164838 12.287111 3.146260 34 H 3.236935 5.018473 1.923270 8.170295 4.374836 35 H 5.085784 6.138595 3.322419 10.949543 6.146257 36 H 6.883042 8.920800 3.350368 7.716595 8.183146 37 H 6.890728 9.102525 4.073078 5.635881 8.091150 38 H 8.082449 10.314788 5.836246 3.491381 9.116789 39 H 6.632118 8.682475 4.892001 3.495051 7.487234 40 H 5.126880 7.214444 2.524152 5.648954 6.214566 41 H 4.205601 4.556739 4.930909 10.716222 4.600305 42 H 7.149741 6.273183 8.285408 14.930584 7.160697 43 H 6.734065 6.123850 7.453806 14.712528 7.004694 44 H 3.259350 3.960018 4.091303 10.986333 4.117526 45 H 2.515495 4.185657 2.765587 9.230680 3.745528 46 H 5.641777 6.968412 2.991349 9.638849 6.671273 47 H 6.638332 7.928671 3.469660 10.542128 7.746928 48 H 6.090841 6.953590 4.180230 11.327966 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919248 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789066 4.819100 3.915589 4.673557 18 C 6.672466 4.387700 4.272788 3.671321 4.347500 19 C 10.377988 8.975814 8.934451 8.921990 9.263425 20 C 7.387298 5.369404 5.286381 4.934339 5.478752 21 C 8.374893 6.411886 6.531468 6.147078 6.769752 22 C 9.255036 7.492881 7.598792 7.345469 7.885336 23 C 9.259121 7.685856 7.634344 7.544826 7.934194 24 C 8.374614 6.841797 6.603042 6.599906 6.872076 25 C 7.397465 5.642478 5.347174 5.237729 5.561897 26 C 3.316201 2.517893 1.524982 2.537843 2.998740 27 C 3.735575 3.585939 2.534091 3.623081 3.665551 28 C 4.403944 4.727780 3.809470 4.770809 4.657945 29 C 4.715024 5.087903 4.353908 5.125972 5.096595 30 C 4.383780 4.399086 3.851566 4.424421 4.637560 31 C 3.688581 3.113803 2.564739 3.127536 3.617185 32 H 3.130946 4.457736 5.221271 6.632458 7.638488 33 H 1.081084 2.861278 3.589967 4.875659 5.919139 34 H 4.381106 2.658089 1.923804 2.480358 3.077306 35 H 4.916026 2.739055 2.169165 1.093557 2.154789 36 H 8.130260 5.747208 5.878398 4.951789 5.672671 37 H 8.615771 6.563353 6.822467 6.313260 7.047949 38 H 10.091274 8.353756 8.560450 8.276654 8.864355 39 H 8.625404 7.299629 6.944815 7.075911 7.213848 40 H 6.849654 5.155462 4.630773 4.613400 4.789711 41 H 4.018589 3.824972 2.724821 3.863038 3.818562 42 H 5.547992 6.136046 5.437770 6.176812 6.060454 43 H 5.032405 5.080074 4.700886 5.099369 5.350149 44 H 2.725436 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730023 4.176178 46 H 6.076314 4.224449 2.785715 2.169520 1.092367 47 H 6.848967 4.712430 3.515193 2.172167 1.093082 48 H 5.880675 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722937 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533276 7.373754 28 C 6.128310 8.532101 7.909045 11.868538 8.753721 29 C 6.579230 8.992133 8.556430 12.919283 9.552185 30 C 5.874463 8.221720 7.968683 12.739379 9.100331 31 C 4.532896 6.859827 6.616179 11.498359 7.771877 32 H 6.759482 7.926072 7.041864 8.887203 7.135319 33 H 5.733874 7.630289 7.224155 11.294914 8.086361 34 H 2.436320 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135928 6.276850 9.768497 6.907813 42 H 7.643537 10.058875 9.632881 13.936940 10.622502 43 H 6.519903 8.782626 8.670871 13.633831 9.877283 44 H 3.386210 5.145614 5.014310 9.892349 6.135849 45 H 2.552531 3.923289 3.538357 8.138912 4.486217 46 H 2.767250 4.799252 4.189992 8.574636 5.085821 47 H 2.690992 4.482874 4.394826 9.432155 5.580346 48 H 3.436271 5.707382 5.404082 10.242606 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930655 6.719313 27 C 8.705468 9.614344 9.370980 8.149449 7.063850 28 C 10.088788 10.997928 10.730238 9.486767 8.425427 29 C 10.851021 11.859844 11.718467 10.529487 9.386769 30 C 10.333763 11.442485 11.463916 10.369440 9.137860 31 C 8.979630 10.112094 10.194819 9.152681 7.889553 32 H 7.905860 8.355973 8.091706 7.332444 6.823968 33 H 9.102250 10.066488 10.126408 9.223680 8.166979 34 H 5.112894 6.007119 5.854243 4.737403 3.545485 35 H 6.804306 8.074509 8.404141 7.546731 6.171443 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676757 7.403521 6.419214 42 H 11.928310 12.926135 12.755880 11.546293 10.425415 43 H 11.064425 12.225355 12.329757 11.281033 10.016774 44 H 7.100220 8.259277 8.573379 7.796330 6.559595 45 H 5.426198 6.528694 6.830053 6.111398 4.920021 46 H 6.442882 7.429729 7.308392 6.150482 4.920330 47 H 6.778485 7.934065 8.088431 7.122537 5.810880 48 H 7.832890 8.935628 8.935816 7.822522 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645107 5.637785 6.466800 7.232403 7.238879 33 H 3.156638 3.668885 4.082653 4.086053 3.621159 34 H 3.196446 3.611172 4.996439 5.879389 5.636558 35 H 2.764375 4.042399 5.000505 5.057354 4.104273 36 H 7.302355 8.315330 9.603057 10.032401 9.217271 37 H 8.342479 9.148850 10.519221 11.167783 10.526099 38 H 10.060718 10.638000 12.023839 12.856387 12.392938 39 H 8.154355 8.188481 9.471595 10.606720 10.588460 40 H 5.900463 6.128597 7.467393 8.477619 8.320639 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739532 3.988571 4.928010 4.985134 4.051207 45 H 3.462576 4.491583 5.717452 6.140468 5.434911 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008389 4.727614 5.639645 5.960347 5.406275 48 H 2.666763 3.192210 3.928300 4.235708 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495142 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435995 5.005974 4.958756 0.000000 35 H 2.832800 7.123842 4.789506 3.483055 0.000000 36 H 7.857479 8.728031 8.554339 5.229407 5.206396 37 H 9.148620 8.359715 9.279015 5.640861 6.817415 38 H 11.046504 9.108876 10.906908 7.030403 8.943286 39 H 9.448896 7.389572 9.498272 5.025216 8.085038 40 H 7.131755 6.464416 7.579290 2.761433 5.629921 41 H 3.369445 5.293464 4.221912 3.170546 4.522595 42 H 3.390731 8.017021 4.853250 6.933334 6.064458 43 H 2.136240 8.028689 4.130989 6.557886 4.576315 44 H 2.806432 5.154479 2.687424 3.641695 2.564509 45 H 4.106443 4.594272 3.791854 2.555326 3.019875 46 H 4.248284 7.414981 6.252139 2.655723 3.062789 47 H 4.428780 8.594208 6.840480 3.887187 2.514403 48 H 3.065557 7.890612 5.742592 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811205 10.096624 7.340876 5.439266 42 H 11.095209 12.250930 13.927998 11.582118 9.495999 43 H 9.728925 11.173587 13.144601 11.552261 9.241161 44 H 6.036943 7.111105 9.066891 8.311472 6.116847 45 H 4.829006 5.526253 7.347003 6.683713 4.608224 46 H 5.810311 6.879194 8.455292 6.376677 4.040570 47 H 5.373037 6.965497 8.863764 7.540659 5.153443 48 H 6.703479 8.112983 9.925170 8.087690 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985235 4.530370 0.000000 45 H 4.567428 7.199677 6.085403 1.772527 0.000000 46 H 3.495123 6.394539 6.057686 4.767556 4.406539 47 H 4.897051 6.874107 5.985676 4.912786 4.822193 48 H 3.556634 5.132398 4.544120 4.416971 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583947976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000011 -0.000007 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3594 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2610 448. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000063 0.000000023 -0.000000320 2 9 0.000000376 0.000000446 0.000000458 3 9 0.000000294 0.000000863 0.000000162 4 8 0.000000234 0.000000023 0.000000101 5 7 0.000000041 -0.000000149 0.000000441 6 7 0.000000034 0.000000239 0.000000448 7 7 0.000000488 0.000000056 0.000001063 8 7 -0.000000185 -0.000000032 -0.000000190 9 7 -0.000000494 -0.000001257 -0.000000711 10 6 0.000000365 -0.000000186 0.000000640 11 6 0.000000104 0.000000048 0.000000748 12 6 -0.000000081 -0.000000075 0.000000228 13 6 -0.000000023 0.000000320 -0.000000011 14 6 0.000000078 0.000000391 -0.000000152 15 6 0.000000097 0.000000365 -0.000000314 16 6 0.000000073 -0.000000123 -0.000000098 17 6 -0.000000155 -0.000000400 -0.000000210 18 6 -0.000000096 -0.000000357 -0.000000515 19 6 -0.000000187 -0.000001237 -0.000000391 20 6 -0.000000159 -0.000000605 -0.000000321 21 6 -0.000000258 -0.000000793 -0.000000378 22 6 -0.000000350 -0.000000948 -0.000000470 23 6 -0.000000387 -0.000000897 -0.000000616 24 6 -0.000000263 -0.000000707 -0.000000538 25 6 -0.000000209 -0.000000512 -0.000000403 26 6 -0.000000113 0.000000571 0.000000179 27 6 0.000000187 0.000000626 0.000000124 28 6 0.000000211 0.000000779 0.000000398 29 6 0.000000271 0.000000987 0.000000269 30 6 0.000000308 0.000000865 0.000000312 31 6 0.000000126 0.000000593 0.000000557 32 1 0.000000073 -0.000000239 0.000000697 33 1 0.000000171 0.000000356 0.000000624 34 1 -0.000000047 -0.000000001 0.000000062 35 1 -0.000000023 0.000000398 -0.000000078 36 1 -0.000000183 -0.000000494 -0.000000367 37 1 -0.000000258 -0.000000829 -0.000000352 38 1 -0.000000337 -0.000001174 -0.000000465 39 1 -0.000000261 -0.000000686 -0.000000526 40 1 -0.000000177 -0.000000350 -0.000000409 41 1 0.000000112 0.000000491 0.000000025 42 1 0.000000322 0.000001133 0.000000393 43 1 0.000000296 0.000000976 0.000000463 44 1 0.000000035 0.000000240 0.000000292 45 1 0.000000048 -0.000000204 0.000000208 46 1 -0.000000064 0.000000365 -0.000000403 47 1 -0.000000045 0.000000456 -0.000000421 48 1 0.000000072 0.000000647 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000663 RMS 0.000000098 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= 2.73D-12 DEPred=-1.95D-11 R=-1.40D-01 Trust test=-1.40D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.05936229D-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= 2.33368437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.166032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977256 6.694373 2 9 0 -2.005379 10.811602 2.790464 3 9 0 2.380426 9.362865 -0.051224 4 8 0 1.084755 8.431538 4.468651 5 7 0 1.112905 11.207001 5.095357 6 7 0 2.111506 10.935111 5.962673 7 7 0 2.702804 12.624617 4.577929 8 7 0 -0.487054 7.380681 6.491406 9 7 0 3.763375 4.203115 11.978391 10 6 0 3.037972 11.809904 5.611632 11 6 0 1.483574 12.211745 4.279361 12 6 0 -0.111183 10.438719 5.109418 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350908 8.340589 4.375884 15 6 0 -1.363104 7.114365 3.453562 16 6 0 -1.472197 7.893357 5.806944 17 6 0 -2.182721 7.278572 8.051757 18 6 0 -0.862543 7.032629 7.771372 19 6 0 2.980400 4.686033 11.266885 20 6 0 0.125106 6.437947 8.682744 21 6 0 -0.109181 6.369122 10.064293 22 6 0 0.820816 5.793653 10.914435 23 6 0 2.016787 5.278593 10.393125 24 6 0 2.266419 5.349682 9.015730 25 6 0 1.326843 5.924527 8.174054 26 6 0 0.065208 9.648515 2.725254 27 6 0 1.182086 9.293447 1.967003 28 6 0 1.293239 9.720936 0.652482 29 6 0 0.324963 10.502235 0.040646 30 6 0 -0.793891 10.863891 0.784486 31 6 0 -0.902682 10.436140 2.097900 32 1 0 3.987953 11.865138 6.126190 33 1 0 0.841910 12.607208 3.504365 34 1 0 0.914043 7.995912 5.326342 35 1 0 -2.211646 8.972413 4.139674 36 1 0 -2.732896 7.070640 8.958193 37 1 0 -1.018901 6.784566 10.485369 38 1 0 0.632235 5.747683 11.981604 39 1 0 3.191810 4.952189 8.612743 40 1 0 1.515706 5.973321 7.107554 41 1 0 1.958475 8.684681 2.413066 42 1 0 0.446195 10.817707 -0.989492 43 1 0 -1.583716 11.472963 0.358729 44 1 0 -0.939517 11.090532 4.826702 45 1 0 -0.259687 10.114541 6.140905 46 1 0 -0.479547 6.497710 3.633359 47 1 0 -2.255033 6.509367 3.635959 48 1 0 -1.366242 7.421429 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918718 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793266 0.000000 5 N 5.441758 3.897764 5.612018 2.845478 0.000000 6 N 5.920251 5.198741 6.221836 3.090987 1.350321 7 N 7.628551 5.352480 5.672037 4.495768 2.192064 8 N 2.556261 5.270057 7.413333 2.768831 4.376020 9 N 9.350309 12.703095 13.162340 9.025007 10.171311 10 C 7.203492 5.864382 6.203894 4.066303 2.082285 11 C 6.599081 4.043514 5.260649 3.805896 1.346386 12 C 4.088016 3.017378 5.830764 2.422731 1.445284 13 C 4.036465 2.887280 4.881853 1.402940 2.499594 14 C 2.847954 3.007955 5.879386 2.439125 3.847639 15 C 3.716405 3.810744 5.599401 2.959285 5.057250 16 C 1.738193 4.230790 7.163818 2.935758 4.262551 17 C 1.715143 6.339949 9.530210 4.984414 5.918953 18 C 2.543650 6.355796 8.782930 4.081285 5.337493 19 C 8.190297 11.585780 12.261008 7.989885 9.170514 20 C 3.983503 7.641124 9.482817 4.759613 6.048881 21 C 4.700519 8.731540 10.839019 6.081962 7.041938 22 C 6.074957 9.958217 11.636895 6.969665 7.953070 23 C 6.765799 10.227046 11.220425 6.775629 8.001836 24 C 6.297189 9.318517 9.916062 5.618727 7.141996 25 C 4.981781 7.998140 8.977049 4.480371 6.117898 26 C 5.265519 2.375785 3.626384 2.357953 3.023894 27 C 6.424480 3.625302 2.348207 2.647754 3.667843 28 C 7.594246 4.079387 1.343649 4.033504 4.688288 29 C 7.840132 3.617693 2.351920 4.946948 5.164073 30 C 6.926084 2.344010 3.609401 4.797783 4.726225 31 C 5.605752 1.355195 4.068102 3.686299 3.693449 32 H 7.985864 6.939527 6.856089 4.792244 3.124366 33 H 6.789756 3.441062 5.053218 4.292440 2.136650 34 H 4.112709 4.783493 5.739081 0.977009 3.225522 35 H 2.843150 2.290312 6.229222 3.356640 4.118173 36 H 2.449580 7.250169 10.609899 6.048346 6.842599 37 H 4.424842 8.740808 11.367622 6.583220 7.290731 38 H 6.772132 10.820228 12.685215 7.990765 8.800886 39 H 7.122528 9.759222 9.755856 5.806810 7.471045 40 H 4.925247 7.378636 7.967738 3.632129 5.621618 41 H 6.562392 4.514239 2.590502 2.247865 3.777800 42 H 8.873685 4.505366 2.595797 5.991067 6.133632 43 H 7.366594 2.555099 4.509434 5.767362 5.456935 44 H 4.157034 2.315195 6.148253 3.360971 2.073204 45 H 3.491408 3.841717 6.773306 2.726987 2.042216 46 H 4.211115 4.652773 5.474003 2.623823 5.181773 47 H 3.465809 4.391630 6.574591 3.942372 5.961595 48 H 4.611165 3.471374 4.882536 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434642 6.429266 0.000000 9 N 9.178088 11.261143 7.633483 0.000000 10 C 1.321678 1.358174 5.728685 9.946109 0.000000 11 C 2.204004 1.321411 5.667071 11.340666 2.086282 12 C 2.432036 3.602660 3.376798 10.053742 3.471245 13 C 3.301944 4.417500 2.973570 10.018740 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939646 3.172836 10.364790 6.787844 16 C 4.703132 6.428525 1.304543 8.894709 5.976547 17 C 6.014561 8.032188 2.306601 7.760988 7.330949 18 C 5.229314 7.360714 1.378566 6.863256 6.534589 19 C 8.242610 10.384619 6.487647 1.162970 9.095864 20 C 5.618634 7.859320 2.462813 5.393771 6.839184 21 C 6.527097 8.782862 3.732501 4.832395 7.702783 22 C 7.253993 9.505538 4.877742 3.510052 8.320504 23 C 7.185685 9.394211 5.090325 2.592351 8.158647 24 C 6.367273 8.532830 4.251915 3.511816 7.342864 25 C 5.532798 7.727651 2.870873 4.834555 6.643165 26 C 4.040241 4.387083 4.430798 11.355587 4.673339 27 C 4.418627 4.497355 5.187960 11.523993 4.802102 28 C 5.508349 5.082063 6.537528 12.838384 5.656946 29 C 6.200768 5.544868 7.212197 13.928795 6.332953 30 C 5.938016 5.451352 6.692969 13.799931 6.235338 31 C 4.926538 4.892801 5.367632 12.579618 5.455483 32 H 2.100653 2.150704 6.345820 9.643925 1.081798 33 H 3.232810 2.148435 6.164831 12.287101 3.146260 34 H 3.236932 5.018436 1.923267 8.170297 4.374814 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882987 8.920774 3.350368 7.716594 8.183093 37 H 6.890664 9.102480 4.073077 5.635882 8.091079 38 H 8.082399 10.314741 5.836246 3.491381 9.116723 39 H 6.632140 8.682453 4.892002 3.495051 7.487228 40 H 5.126899 7.214426 2.524153 5.648955 6.214562 41 H 4.205659 4.556725 4.930912 10.716228 4.600343 42 H 7.149801 6.273228 8.285406 14.930590 7.160768 43 H 6.734103 6.123904 7.453802 14.712532 7.004749 44 H 3.259345 3.960026 4.091327 10.986371 4.117527 45 H 2.515484 4.185657 2.765600 9.230722 3.745522 46 H 5.641790 6.968397 2.991342 9.638833 6.671275 47 H 6.638334 7.928665 3.469656 10.542115 7.746927 48 H 6.090858 6.953590 4.180226 11.327954 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919246 2.563506 1.534423 0.000000 16 C 5.451474 2.969472 2.523072 1.504214 2.481358 17 C 7.211719 4.789066 4.819099 3.915589 4.673558 18 C 6.672454 4.387708 4.272788 3.671321 4.347497 19 C 10.377973 8.975838 8.934458 8.921990 9.263414 20 C 7.387283 5.369419 5.286384 4.934339 5.478746 21 C 8.374876 6.411896 6.531468 6.147078 6.769748 22 C 9.255018 7.492895 7.598794 7.345469 7.885329 23 C 9.259105 7.685878 7.634349 7.544825 7.934184 24 C 8.374601 6.841824 6.603051 6.599905 6.872064 25 C 7.397452 5.642503 5.347183 5.237728 5.561886 26 C 3.316196 2.517891 1.524981 2.537840 2.998737 27 C 3.735553 3.585940 2.534092 3.623079 3.665549 28 C 4.403931 4.727779 3.809470 4.770806 4.657941 29 C 4.715030 5.087898 4.353907 5.125968 5.096590 30 C 4.383801 4.399079 3.851564 4.424416 4.637554 31 C 3.688599 3.113795 2.564736 3.127531 3.617181 32 H 3.130947 4.457737 5.221281 6.632454 7.638495 33 H 1.081084 2.861281 3.589942 4.875656 5.919120 34 H 4.381070 2.658091 1.923805 2.480358 3.077309 35 H 4.916038 2.739051 2.169165 1.093557 2.154789 36 H 8.130255 5.747208 5.878396 4.951789 5.672672 37 H 8.615752 6.563355 6.822463 6.313259 7.047947 38 H 10.091255 8.353767 8.560450 8.276653 8.864350 39 H 8.625393 7.299661 6.944827 7.075910 7.213834 40 H 6.849645 5.155492 4.630785 4.613400 4.789696 41 H 4.018553 3.824977 2.724825 3.863039 3.818562 42 H 5.548001 6.136042 5.437769 6.176808 6.060448 43 H 5.032437 5.080065 4.700883 5.099363 5.350143 44 H 2.725449 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177688 2.730012 4.176171 46 H 6.076295 4.224452 2.785718 2.169521 1.092366 47 H 6.848960 4.712428 3.515193 2.172166 1.093082 48 H 5.880666 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299710 6.767793 27 C 4.873461 7.239191 6.556104 10.533281 7.373755 28 C 6.128308 8.532099 7.909044 11.868543 8.753722 29 C 6.579227 8.992129 8.556428 12.919288 9.552185 30 C 5.874458 8.221715 7.968679 12.739383 9.100330 31 C 4.532891 6.859822 6.616176 11.498363 7.771876 32 H 6.759453 7.926009 7.041810 8.887152 7.135262 33 H 5.733877 7.630303 7.224156 11.294905 8.086358 34 H 2.436317 4.187173 3.172120 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742442 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135930 6.276851 9.768502 6.907816 42 H 7.643533 10.058871 9.632879 13.936944 10.622502 43 H 6.519897 8.782620 8.670866 13.633834 9.877281 44 H 3.386229 5.145637 5.014337 9.892386 6.135880 45 H 2.552522 3.923282 3.538367 8.138952 4.486240 46 H 2.767248 4.799250 4.189986 8.574621 5.085811 47 H 2.690992 4.482876 4.394823 9.432143 5.580340 48 H 3.436270 5.707383 5.404078 10.242594 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038868 7.930661 6.719318 27 C 8.705467 9.614344 9.370983 8.149455 7.063856 28 C 10.088787 10.997927 10.730240 9.486772 8.425431 29 C 10.851019 11.859844 11.718470 10.529491 9.386772 30 C 10.333760 11.442484 11.463918 10.369444 9.137863 31 C 8.979627 10.112093 10.194820 9.152685 7.889555 32 H 7.905780 8.355895 8.091651 7.332413 6.823937 33 H 9.102249 10.066484 10.126399 9.223668 8.166969 34 H 5.112887 6.007114 5.854243 4.737409 3.545491 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275410 5.287547 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676761 7.403528 6.419221 42 H 11.928308 12.926134 12.755882 11.546298 10.425418 43 H 11.064421 12.225353 12.329759 11.281036 10.016776 44 H 7.100248 8.259309 8.573415 7.796367 6.559631 45 H 5.426213 6.528717 6.830089 6.111441 4.920060 46 H 6.442874 7.429718 7.308377 6.150465 4.920315 47 H 6.778483 7.934059 8.088421 7.122523 5.810867 48 H 7.832885 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645149 5.637847 6.466882 7.232485 7.238945 33 H 3.156603 3.668816 4.082585 4.086012 3.621152 34 H 3.196447 3.611177 4.996445 5.879392 5.636559 35 H 2.764374 4.042398 5.000501 5.057348 4.104266 36 H 7.302352 8.315329 9.603055 10.032397 9.217265 37 H 8.342474 9.148846 10.519217 11.167778 10.526094 38 H 10.060717 10.637999 12.023837 12.856386 12.392936 39 H 8.154363 8.188490 9.471603 10.606727 10.588467 40 H 5.900470 6.128605 7.467400 8.477625 8.320643 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988558 4.927992 4.985111 4.051183 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324002 3.654301 4.734721 5.439765 5.222875 47 H 4.008385 4.727611 5.639640 5.960340 5.406266 48 H 2.666758 3.192204 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495188 0.000000 33 H 3.120141 4.161998 0.000000 34 H 4.435994 5.005956 4.958715 0.000000 35 H 2.832794 7.123842 4.789525 3.483054 0.000000 36 H 7.857474 8.727959 8.554359 5.229401 5.206397 37 H 9.148614 8.359620 9.279019 5.640850 6.817416 38 H 11.046502 9.108786 10.906907 7.030396 8.943288 39 H 9.448903 7.389564 9.498256 5.025226 8.085040 40 H 7.131760 6.464410 7.579276 2.761447 5.629922 41 H 3.369445 5.293522 4.221832 3.170555 4.522596 42 H 3.390731 8.017113 4.853211 6.933338 6.064452 43 H 2.136240 8.028755 4.131004 6.557885 4.576307 44 H 2.806411 5.154478 2.687445 3.641702 2.564517 45 H 4.106429 4.594263 3.791865 2.555337 3.019855 46 H 4.248283 7.414988 6.252108 2.655729 3.062789 47 H 4.428772 8.594208 6.840470 3.887191 2.514400 48 H 3.065552 7.890632 5.742568 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811202 10.096623 7.340886 5.439277 42 H 11.095205 12.250926 13.927997 11.582125 9.496004 43 H 9.728918 11.173581 13.144599 11.552267 9.241164 44 H 6.036966 7.111129 9.066921 8.311511 6.116883 45 H 4.828997 5.526256 7.347022 6.683763 4.608269 46 H 5.810309 6.879189 8.455282 6.376658 4.040551 47 H 5.373039 6.965499 8.863761 7.540641 5.153425 48 H 6.703480 8.112981 9.925164 8.087675 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473490 5.985211 4.530345 0.000000 45 H 4.567442 7.199672 6.085386 1.772528 0.000000 46 H 3.495127 6.394539 6.057684 4.767563 4.406540 47 H 4.897051 6.874098 5.985665 4.912792 4.822182 48 H 3.556630 5.132390 4.544114 4.416968 4.736577 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586634116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000012 0.000007 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3054 2556. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3109 759. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000191 -0.000000106 2 9 -0.000000009 0.000000700 0.000000174 3 9 0.000000170 0.000000916 0.000000285 4 8 -0.000000180 0.000000271 -0.000000089 5 7 0.000000213 0.000000225 0.000000559 6 7 0.000000136 -0.000000587 0.000000537 7 7 -0.000000101 0.000000062 0.000000540 8 7 0.000000017 -0.000000267 -0.000000276 9 7 -0.000000334 -0.000001328 -0.000000566 10 6 -0.000000119 -0.000000092 0.000000719 11 6 0.000000294 0.000000281 0.000000641 12 6 0.000000271 0.000000241 0.000000425 13 6 0.000000174 0.000000169 0.000000225 14 6 -0.000000017 0.000000125 -0.000000032 15 6 -0.000000072 0.000000485 -0.000000306 16 6 -0.000000146 0.000000154 -0.000000257 17 6 -0.000000135 -0.000000303 -0.000000415 18 6 -0.000000198 -0.000000361 -0.000000093 19 6 -0.000000550 -0.000001035 -0.000000772 20 6 -0.000000250 -0.000000515 -0.000000431 21 6 -0.000000254 -0.000000796 -0.000000418 22 6 -0.000000272 -0.000001019 -0.000000457 23 6 -0.000000242 -0.000000983 -0.000000407 24 6 -0.000000257 -0.000000708 -0.000000447 25 6 -0.000000202 -0.000000530 -0.000000444 26 6 0.000000420 0.000000411 0.000000203 27 6 0.000000127 0.000000536 0.000000211 28 6 0.000000237 0.000000840 0.000000088 29 6 0.000000285 0.000000926 0.000000433 30 6 0.000000223 0.000000881 0.000000432 31 6 0.000000287 0.000000698 0.000000015 32 1 0.000000158 -0.000000300 0.000000749 33 1 0.000000311 0.000000291 0.000000859 34 1 0.000000014 -0.000000001 -0.000000211 35 1 0.000000159 0.000000275 0.000000056 36 1 -0.000000189 -0.000000487 -0.000000367 37 1 -0.000000249 -0.000000833 -0.000000360 38 1 -0.000000365 -0.000001154 -0.000000494 39 1 -0.000000262 -0.000000664 -0.000000528 40 1 -0.000000153 -0.000000329 -0.000000406 41 1 0.000000122 0.000000450 0.000000152 42 1 0.000000335 0.000001135 0.000000426 43 1 0.000000317 0.000000986 0.000000439 44 1 0.000000231 0.000000086 0.000000528 45 1 0.000000034 0.000000020 0.000000314 46 1 0.000000030 0.000000348 -0.000000371 47 1 0.000000011 0.000000402 -0.000000479 48 1 0.000000057 0.000000572 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001328 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000705 RMS 0.000000104 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= -1.41D-11 DEPred=-2.17D-11 R= 6.51D-01 Trust test= 6.51D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.19043131D-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= 2.33368370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 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-1.07753 D48 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D49 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D50 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 D51 -1.05804 -0.00000 0.00000 -0.00000 -0.00000 -1.05804 D52 -2.11172 0.00000 0.00000 -0.00000 -0.00000 -2.11172 D53 1.04455 0.00000 0.00000 -0.00000 -0.00000 1.04455 D54 1.00634 -0.00000 0.00000 -0.00000 -0.00000 1.00634 D55 3.10183 -0.00000 0.00000 -0.00000 -0.00000 3.10183 D56 -1.09024 0.00000 0.00000 -0.00000 -0.00000 -1.09024 D57 -1.13356 -0.00000 0.00000 -0.00000 -0.00000 -1.13356 D58 0.96194 -0.00000 0.00000 -0.00000 -0.00000 0.96193 D59 3.05305 -0.00000 0.00000 -0.00000 -0.00000 3.05305 D60 3.08506 0.00000 0.00000 -0.00000 -0.00000 3.08506 D61 -1.10263 0.00000 0.00000 -0.00000 -0.00000 -1.10264 D62 0.98848 0.00000 0.00000 -0.00000 -0.00000 0.98848 D63 2.36089 0.00000 0.00000 0.00001 0.00001 2.36089 D64 -0.80861 0.00000 0.00000 0.00001 0.00001 -0.80860 D65 -1.77173 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.434245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964433 7.977242 6.694370 2 9 0 -2.005369 10.811614 2.790468 3 9 0 2.380434 9.362864 -0.051215 4 8 0 1.084752 8.431519 4.468645 5 7 0 1.112912 11.206997 5.095348 6 7 0 2.111552 10.935087 5.962613 7 7 0 2.702775 12.624647 4.577901 8 7 0 -0.487059 7.380674 6.491408 9 7 0 3.763374 4.203132 11.978403 10 6 0 3.037993 11.809903 5.611563 11 6 0 1.483537 12.211772 4.279371 12 6 0 -0.111168 10.438704 5.109432 13 6 0 -0.054417 9.196616 4.176827 14 6 0 -1.350910 8.340587 4.375887 15 6 0 -1.363114 7.114367 3.453559 16 6 0 -1.472202 7.893351 5.806945 17 6 0 -2.182729 7.278559 8.051755 18 6 0 -0.862550 7.032620 7.771373 19 6 0 2.980397 4.686045 11.266895 20 6 0 0.125099 6.437943 8.682747 21 6 0 -0.109194 6.369109 10.064295 22 6 0 0.820803 5.793645 10.914439 23 6 0 2.016783 5.278599 10.393133 24 6 0 2.266422 5.349697 9.015740 25 6 0 1.326844 5.924536 8.174061 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293443 1.967009 28 6 0 1.293248 9.720937 0.652491 29 6 0 0.324978 10.502244 0.040656 30 6 0 -0.793876 10.863904 0.784495 31 6 0 -0.902673 10.436148 2.097907 32 1 0 3.987995 11.865128 6.126084 33 1 0 0.841835 12.607256 3.504416 34 1 0 0.914042 7.995891 5.326335 35 1 0 -2.211645 8.972416 4.139680 36 1 0 -2.732905 7.070624 8.958189 37 1 0 -1.018920 6.784541 10.485367 38 1 0 0.632217 5.747668 11.981606 39 1 0 3.191819 4.952215 8.612756 40 1 0 1.515714 5.973336 7.107562 41 1 0 1.958474 8.684671 2.413072 42 1 0 0.446214 10.817721 -0.989481 43 1 0 -1.583696 11.472982 0.358739 44 1 0 -0.939512 11.090513 4.826738 45 1 0 -0.259649 10.114520 6.140920 46 1 0 -0.479557 6.497708 3.633351 47 1 0 -2.255042 6.509369 3.635957 48 1 0 -1.366254 7.421434 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918731 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793258 0.000000 5 N 5.441776 3.897753 5.612000 2.845493 0.000000 6 N 5.920299 5.198729 6.221761 3.090973 1.350321 7 N 7.628568 5.352440 5.672023 4.495804 2.192064 8 N 2.556261 5.270063 7.413333 2.768833 4.376030 9 N 9.350309 12.703092 13.162334 9.025006 10.171308 10 C 7.203532 5.864354 6.203824 4.066312 2.082284 11 C 6.599083 4.043480 5.260673 3.805939 1.346386 12 C 4.088024 3.017391 5.830762 2.422731 1.445284 13 C 4.036470 2.887286 4.881852 1.402939 2.499595 14 C 2.847954 3.007963 5.879388 2.439124 3.847642 15 C 3.716401 3.810751 5.599404 2.959280 5.057252 16 C 1.738193 4.230799 7.163819 2.935760 4.262562 17 C 1.715142 6.339959 9.530210 4.984419 5.918971 18 C 2.543650 6.355803 8.782930 4.081288 5.337507 19 C 8.190297 11.585779 12.261003 7.989884 9.170513 20 C 3.983503 7.641128 9.482815 4.759615 6.048891 21 C 4.700518 8.731545 10.839019 6.081968 7.041955 22 C 6.074956 9.958221 11.636895 6.969670 7.953082 23 C 6.765799 10.227047 11.220422 6.775629 8.001838 24 C 6.297189 9.318516 9.916056 5.618723 7.141990 25 C 4.981782 7.998140 8.977043 4.480366 6.117894 26 C 5.265524 2.375786 3.626384 2.357950 3.023882 27 C 6.424483 3.625303 2.348207 2.647748 3.667830 28 C 7.594250 4.079387 1.343648 4.033498 4.688270 29 C 7.840139 3.617692 2.351920 4.946943 5.164052 30 C 6.926093 2.344009 3.609401 4.797781 4.726205 31 C 5.605761 1.355196 4.068102 3.686298 3.693433 32 H 7.985917 6.939498 6.855990 4.792244 3.124365 33 H 6.789736 3.441020 5.053304 4.292496 2.136650 34 H 4.112716 4.783500 5.739073 0.977009 3.225539 35 H 2.843151 2.290321 6.229224 3.356638 4.118171 36 H 2.449579 7.250179 10.609899 6.048351 6.842619 37 H 4.424840 8.740816 11.367626 6.583230 7.290756 38 H 6.772131 10.820232 12.685215 7.990772 8.800903 39 H 7.122529 9.759218 9.755847 5.806801 7.471031 40 H 4.925249 7.378635 7.967730 3.632117 5.621606 41 H 6.562392 4.514240 2.590502 2.247856 3.777791 42 H 8.873692 4.505365 2.595797 5.991062 6.133610 43 H 7.366605 2.555098 4.509434 5.767360 5.456914 44 H 4.157020 2.315217 6.148271 3.360971 2.073202 45 H 3.491435 3.841745 6.773298 2.726979 2.042217 46 H 4.211112 4.652777 5.474001 2.623814 5.181775 47 H 3.465802 4.391640 6.574596 3.942367 5.961598 48 H 4.611160 3.471378 4.882544 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434665 6.429292 0.000000 9 N 9.178096 11.261181 7.633483 0.000000 10 C 1.321678 1.358174 5.728716 9.946144 0.000000 11 C 2.204004 1.321411 5.667086 11.340682 2.086281 12 C 2.432036 3.602658 3.376788 10.053715 3.471244 13 C 3.301930 4.417507 2.973568 10.018732 4.295432 14 C 4.608446 5.901384 2.478528 10.053491 5.729356 15 C 5.741651 6.939653 3.172840 10.364802 6.787841 16 C 4.703157 6.428541 1.304543 8.894709 5.976572 17 C 6.014612 8.032214 2.306601 7.760989 7.330999 18 C 5.229353 7.360744 1.378566 6.863255 6.534634 19 C 8.242622 10.384657 6.487646 1.162970 9.095903 20 C 5.618667 7.859356 2.462813 5.393771 6.839230 21 C 6.527147 8.782906 3.732501 4.832395 7.702846 22 C 7.254035 9.505583 4.877742 3.510052 8.320563 23 C 7.185704 9.394250 5.090325 2.592351 8.158689 24 C 6.367271 8.532860 4.251915 3.511815 7.342888 25 C 5.532801 7.727680 2.870872 4.834555 6.643189 26 C 4.040202 4.387069 4.430798 11.355581 4.673304 27 C 4.418568 4.497350 5.187960 11.523988 4.802053 28 C 5.508283 5.082041 6.537528 12.838379 5.656882 29 C 6.200708 5.544827 7.212199 13.928790 6.332885 30 C 5.937970 5.451304 6.692972 13.799926 6.235280 31 C 4.926505 4.892765 5.367635 12.579613 5.455440 32 H 2.100652 2.150704 6.345857 9.643976 1.081798 33 H 3.232811 2.148434 6.164839 12.287112 3.146260 34 H 3.236935 5.018475 1.923271 8.170295 4.374838 35 H 5.085784 6.138595 3.322419 10.949543 6.146256 36 H 6.883045 8.920802 3.350368 7.716595 8.183149 37 H 6.890732 9.102527 4.073078 5.635881 8.091153 38 H 8.082451 10.314790 5.836246 3.491381 9.116792 39 H 6.632117 8.682478 4.892001 3.495051 7.487236 40 H 5.126880 7.214446 2.524152 5.648954 6.214568 41 H 4.205597 4.556740 4.930909 10.716222 4.600302 42 H 7.149737 6.273180 8.285408 14.930584 7.160693 43 H 6.734063 6.123846 7.453806 14.712527 7.004690 44 H 3.259350 3.960017 4.091301 10.986331 4.117526 45 H 2.515496 4.185656 2.765587 9.230678 3.745529 46 H 5.641776 6.968413 2.991350 9.638850 6.671273 47 H 6.638332 7.928671 3.469660 10.542128 7.746928 48 H 6.090840 6.953591 4.180231 11.327966 6.995630 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545023 1.566303 0.000000 15 C 5.896518 3.919248 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789066 4.819100 3.915589 4.673557 18 C 6.672467 4.387700 4.272788 3.671321 4.347501 19 C 10.377989 8.975813 8.934451 8.921990 9.263425 20 C 7.387298 5.369403 5.286380 4.934339 5.478753 21 C 8.374894 6.411885 6.531468 6.147078 6.769752 22 C 9.255037 7.492880 7.598792 7.345469 7.885336 23 C 9.259122 7.685855 7.634343 7.544826 7.934194 24 C 8.374615 6.841796 6.603042 6.599906 6.872077 25 C 7.397466 5.642477 5.347174 5.237729 5.561898 26 C 3.316202 2.517893 1.524982 2.537843 2.998740 27 C 3.735576 3.585939 2.534091 3.623081 3.665551 28 C 4.403945 4.727780 3.809470 4.770809 4.657945 29 C 4.715024 5.087903 4.353908 5.125972 5.096595 30 C 4.383779 4.399087 3.851566 4.424422 4.637560 31 C 3.688580 3.113803 2.564739 3.127537 3.617186 32 H 3.130946 4.457736 5.221270 6.632458 7.638488 33 H 1.081084 2.861278 3.589968 4.875660 5.919140 34 H 4.381108 2.658089 1.923804 2.480358 3.077306 35 H 4.916026 2.739055 2.169165 1.093557 2.154789 36 H 8.130260 5.747208 5.878398 4.951789 5.672671 37 H 8.615771 6.563353 6.822467 6.313260 7.047949 38 H 10.091275 8.353755 8.560449 8.276654 8.864356 39 H 8.625406 7.299627 6.944815 7.075911 7.213849 40 H 6.849656 5.155461 4.630772 4.613400 4.789711 41 H 4.018592 3.824972 2.724821 3.863038 3.818562 42 H 5.547992 6.136047 5.437770 6.176813 6.060454 43 H 5.032403 5.080074 4.700886 5.099369 5.350150 44 H 2.725435 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177690 2.730024 4.176178 46 H 6.076315 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248319 5.759071 10.299705 6.767792 27 C 4.873462 7.239192 6.556105 10.533276 7.373754 28 C 6.128310 8.532101 7.909045 11.868538 8.753721 29 C 6.579231 8.992133 8.556430 12.919283 9.552185 30 C 5.874463 8.221720 7.968683 12.739379 9.100331 31 C 4.532896 6.859827 6.616179 11.498359 7.771878 32 H 6.759484 7.926076 7.041868 8.887206 7.135323 33 H 5.733874 7.630288 7.224155 11.294915 8.086362 34 H 2.436321 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135928 6.276849 9.768497 6.907813 42 H 7.643538 10.058875 9.632881 13.936940 10.622502 43 H 6.519904 8.782627 8.670871 13.633831 9.877283 44 H 3.386209 5.145612 5.014309 9.892347 6.135847 45 H 2.552531 3.923290 3.538357 8.138910 4.486216 46 H 2.767250 4.799252 4.189993 8.574637 5.085821 47 H 2.690992 4.482874 4.394826 9.432156 5.580347 48 H 3.436271 5.707382 5.404082 10.242606 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930655 6.719313 27 C 8.705468 9.614344 9.370980 8.149449 7.063850 28 C 10.088788 10.997927 10.730237 9.486767 8.425426 29 C 10.851021 11.859844 11.718467 10.529486 9.386769 30 C 10.333763 11.442485 11.463916 10.369440 9.137860 31 C 8.979630 10.112094 10.194819 9.152681 7.889553 32 H 7.905865 8.355978 8.091710 7.332447 6.823971 33 H 9.102249 10.066488 10.126408 9.223681 8.166980 34 H 5.112895 6.007119 5.854243 4.737403 3.545485 35 H 6.804306 8.074509 8.404141 7.546731 6.171443 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051274 8.676757 7.403520 6.419213 42 H 11.928310 12.926135 12.755880 11.546293 10.425414 43 H 11.064425 12.225355 12.329757 11.281033 10.016774 44 H 7.100218 8.259275 8.573377 7.796328 6.559593 45 H 5.426197 6.528692 6.830051 6.111396 4.920019 46 H 6.442883 7.429729 7.308392 6.150483 4.920331 47 H 6.778486 7.934065 8.088432 7.122538 5.810881 48 H 7.832890 8.935628 8.935817 7.822522 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645104 5.637781 6.466795 7.232398 7.238875 33 H 3.156640 3.668889 4.082657 4.086056 3.621160 34 H 3.196446 3.611172 4.996439 5.879388 5.636558 35 H 2.764376 4.042399 5.000505 5.057354 4.104273 36 H 7.302355 8.315330 9.603057 10.032401 9.217271 37 H 8.342479 9.148850 10.519221 11.167783 10.526099 38 H 10.060718 10.638000 12.023839 12.856387 12.392938 39 H 8.154355 8.188481 9.471594 10.606719 10.588460 40 H 5.900463 6.128597 7.467393 8.477619 8.320639 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739533 3.988571 4.928011 4.985136 4.051208 45 H 3.462576 4.491582 5.717452 6.140468 5.434912 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008389 4.727614 5.639646 5.960348 5.406275 48 H 2.666763 3.192210 3.928300 4.235709 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495139 0.000000 33 H 3.120142 4.161997 0.000000 34 H 4.435995 5.005975 4.958758 0.000000 35 H 2.832800 7.123842 4.789505 3.483055 0.000000 36 H 7.857479 8.728035 8.554338 5.229408 5.206396 37 H 9.148620 8.359720 9.279014 5.640862 6.817415 38 H 11.046504 9.108881 10.906908 7.030403 8.943286 39 H 9.448896 7.389574 9.498274 5.025216 8.085038 40 H 7.131755 6.464417 7.579292 2.761432 5.629921 41 H 3.369445 5.293460 4.221917 3.170546 4.522595 42 H 3.390731 8.017015 4.853253 6.933334 6.064458 43 H 2.136240 8.028685 4.130988 6.557886 4.576316 44 H 2.806434 5.154480 2.687423 3.641695 2.564509 45 H 4.106444 4.594272 3.791854 2.555325 3.019876 46 H 4.248285 7.414981 6.252141 2.655723 3.062789 47 H 4.428780 8.594208 6.840481 3.887187 2.514403 48 H 3.065557 7.890611 5.742593 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811204 10.096623 7.340875 5.439266 42 H 11.095210 12.250930 13.927998 11.582118 9.495999 43 H 9.728925 11.173587 13.144601 11.552261 9.241161 44 H 6.036941 7.111103 9.066889 8.311470 6.116845 45 H 4.829006 5.526253 7.347002 6.683711 4.608222 46 H 5.810311 6.879194 8.455292 6.376678 4.040571 47 H 5.373037 6.965497 8.863765 7.540660 5.153443 48 H 6.703479 8.112983 9.925170 8.087691 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473498 5.985236 4.530372 0.000000 45 H 4.567427 7.199677 6.085404 1.772527 0.000000 46 H 3.495123 6.394539 6.057686 4.767555 4.406539 47 H 4.897051 6.874107 5.985676 4.912785 4.822193 48 H 3.556635 5.132398 4.544121 4.416971 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583722091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000013 -0.000007 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3417 3315. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 0.000000035 -0.000000332 2 9 0.000000403 0.000000430 0.000000476 3 9 0.000000301 0.000000860 0.000000156 4 8 0.000000259 0.000000009 0.000000118 5 7 0.000000031 -0.000000168 0.000000435 6 7 0.000000027 0.000000283 0.000000444 7 7 0.000000514 0.000000050 0.000001094 8 7 -0.000000191 -0.000000026 -0.000000182 9 7 -0.000000502 -0.000001255 -0.000000717 10 6 0.000000397 -0.000000186 0.000000636 11 6 0.000000095 0.000000037 0.000000749 12 6 -0.000000101 -0.000000090 0.000000213 13 6 -0.000000033 0.000000317 -0.000000021 14 6 0.000000084 0.000000409 -0.000000159 15 6 0.000000106 0.000000360 -0.000000314 16 6 0.000000074 -0.000000134 -0.000000092 17 6 -0.000000155 -0.000000408 -0.000000200 18 6 -0.000000090 -0.000000354 -0.000000532 19 6 -0.000000165 -0.000001247 -0.000000370 20 6 -0.000000154 -0.000000609 -0.000000315 21 6 -0.000000259 -0.000000793 -0.000000378 22 6 -0.000000360 -0.000000942 -0.000000470 23 6 -0.000000392 -0.000000894 -0.000000628 24 6 -0.000000261 -0.000000708 -0.000000545 25 6 -0.000000214 -0.000000508 -0.000000401 26 6 -0.000000150 0.000000584 0.000000177 27 6 0.000000195 0.000000630 0.000000116 28 6 0.000000210 0.000000778 0.000000411 29 6 0.000000269 0.000000991 0.000000262 30 6 0.000000314 0.000000863 0.000000309 31 6 0.000000110 0.000000590 0.000000583 32 1 0.000000068 -0.000000237 0.000000695 33 1 0.000000165 0.000000358 0.000000614 34 1 -0.000000050 0.000000000 0.000000075 35 1 -0.000000033 0.000000407 -0.000000086 36 1 -0.000000183 -0.000000494 -0.000000369 37 1 -0.000000258 -0.000000831 -0.000000352 38 1 -0.000000335 -0.000001175 -0.000000462 39 1 -0.000000260 -0.000000687 -0.000000526 40 1 -0.000000178 -0.000000351 -0.000000409 41 1 0.000000112 0.000000493 0.000000019 42 1 0.000000322 0.000001133 0.000000392 43 1 0.000000297 0.000000974 0.000000465 44 1 0.000000020 0.000000249 0.000000279 45 1 0.000000049 -0.000000218 0.000000202 46 1 -0.000000068 0.000000365 -0.000000404 47 1 -0.000000048 0.000000459 -0.000000417 48 1 0.000000073 0.000000651 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000748 RMS 0.000000110 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= 4.37D-11 DEPred=-2.43D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.33635151D-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= 2.33368442D-03 Quartic linear search produced a step of -0.84526. Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 -0.00000 0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 0.00000 3.24115 R3 2.56095 -0.00000 -0.00000 0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 -0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 0.00000 2.73119 R10 2.49761 -0.00000 -0.00000 0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 -0.00000 0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49711 R13 2.46523 -0.00000 -0.00000 0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 -0.00000 0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 -0.00000 0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 -0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 -0.00000 0.00000 2.04295 R18 2.93715 -0.00000 -0.00000 0.00000 -0.00000 2.93715 R19 2.06225 0.00000 0.00000 -0.00000 0.00000 2.06225 R20 2.06241 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 -0.00000 0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 -0.00000 0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 -0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 -0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 0.00000 2.06652 R26 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R28 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 -0.00000 0.00000 2.59242 R30 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 -0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 -0.00000 0.00000 2.70114 R33 2.65122 0.00000 -0.00000 0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 -0.00000 0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 -0.00000 0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 -0.00000 0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 -0.00000 0.00000 2.61839 R51 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 -0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 -0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 -0.00000 0.00000 -0.00000 1.91340 A4 2.10955 0.00000 -0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 -0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 -0.00000 0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 -0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 -0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 -0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 -0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 -0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 -0.00000 0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 0.00000 1.89545 A21 1.91841 0.00000 -0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 -0.00000 0.00000 1.87119 A24 1.90739 0.00000 -0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 -0.00000 0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 -0.00000 0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 0.00000 1.94652 A28 1.92853 -0.00000 -0.00000 0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 -0.00000 0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 -0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 -0.00000 0.00000 1.92385 A34 1.92676 -0.00000 -0.00000 0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 -0.00000 0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 -0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 -0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 -0.00000 0.00000 2.14193 A41 2.15929 -0.00000 -0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 -0.00000 0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 -0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 -0.00000 0.00000 2.08853 A47 2.20500 -0.00000 -0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 -0.00000 0.00000 2.11567 A49 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 -0.00000 0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 -0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A56 2.09248 -0.00000 -0.00000 0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 -0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 -0.00000 0.00000 2.10878 A64 2.08246 -0.00000 -0.00000 0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 -0.00000 0.00000 2.09954 A67 2.14158 -0.00000 -0.00000 0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 A69 2.09513 -0.00000 -0.00000 0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 -0.00000 0.00000 2.08629 A71 2.10176 -0.00000 -0.00000 0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 -0.00000 0.00000 2.13653 A75 2.06251 -0.00000 -0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 -0.00000 0.00000 2.10038 A77 2.12029 0.00000 -0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 -0.00000 0.00000 0.00000 2.08249 A79 2.11971 0.00000 0.00000 -0.00000 0.00000 2.11971 A80 2.08099 -0.00000 -0.00000 0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 -0.00000 0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 -0.00000 0.00000 2.05192 A83 2.14773 0.00000 -0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 -0.00000 0.00000 3.14276 D1 0.00066 -0.00000 -0.00000 0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 -0.00000 0.00000 0.00000 3.11694 D3 0.00683 0.00000 0.00000 -0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00000 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00000 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00001 -2.94039 D8 0.00211 -0.00000 -0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 -0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 -0.00000 -0.00000 0.00000 0.00000 0.03942 D14 -1.56872 -0.00000 -0.00003 -0.00001 -0.00004 -1.56876 D15 2.56799 -0.00000 -0.00003 -0.00001 -0.00004 2.56795 D16 0.52852 -0.00000 -0.00003 -0.00001 -0.00004 0.52847 D17 1.53703 -0.00000 -0.00003 -0.00001 -0.00004 1.53699 D18 -0.60944 -0.00000 -0.00003 -0.00002 -0.00004 -0.60948 D19 -2.64891 -0.00000 -0.00003 -0.00001 -0.00005 -2.64896 D20 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 -0.00000 0.00000 -0.00000 3.13365 D22 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 -0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 -0.00000 -0.00000 0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D30 0.91561 0.00000 -0.00002 -0.00001 -0.00003 0.91558 D31 3.03152 0.00000 -0.00002 -0.00001 -0.00003 3.03149 D32 -1.13777 -0.00000 -0.00002 -0.00001 -0.00003 -1.13780 D33 3.04618 0.00000 -0.00002 -0.00001 -0.00003 3.04615 D34 -1.12111 0.00000 -0.00002 -0.00001 -0.00003 -1.12113 D35 0.99279 -0.00000 -0.00002 -0.00001 -0.00003 0.99276 D36 -1.14973 -0.00000 -0.00002 -0.00001 -0.00002 -1.14975 D37 0.96617 0.00000 -0.00002 -0.00001 -0.00002 0.96615 D38 3.08007 -0.00000 -0.00002 -0.00000 -0.00002 3.08005 D39 -1.05278 -0.00000 -0.00000 0.00000 -0.00000 -1.05279 D40 1.07699 -0.00000 -0.00000 0.00000 -0.00000 1.07699 D41 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14084 D42 3.11901 -0.00000 -0.00000 0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 -0.00000 0.00000 -0.00000 -1.03440 D44 1.02945 -0.00000 -0.00000 0.00000 -0.00000 1.02945 D45 1.01203 0.00000 -0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D47 -1.07753 0.00000 -0.00000 -0.00000 -0.00000 -1.07753 D48 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01373 D49 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14065 D50 2.06888 0.00000 0.00000 -0.00000 0.00000 2.06888 D51 -1.05804 0.00000 0.00000 -0.00000 0.00000 -1.05804 D52 -2.11172 -0.00000 0.00000 0.00000 0.00000 -2.11171 D53 1.04455 -0.00000 0.00000 0.00000 0.00000 1.04455 D54 1.00634 0.00000 0.00000 0.00000 0.00001 1.00634 D55 3.10183 0.00000 0.00000 0.00000 0.00001 3.10183 D56 -1.09024 -0.00000 0.00000 0.00000 0.00001 -1.09023 D57 -1.13356 0.00000 0.00000 0.00000 0.00001 -1.13355 D58 0.96193 0.00000 0.00000 0.00000 0.00001 0.96194 D59 3.05305 0.00000 0.00000 0.00000 0.00001 3.05305 D60 3.08506 -0.00000 0.00000 0.00000 0.00001 3.08506 D61 -1.10264 -0.00000 0.00000 0.00000 0.00001 -1.10263 D62 0.98848 -0.00000 0.00000 0.00000 0.00001 0.98849 D63 2.36089 -0.00000 -0.00001 0.00000 -0.00001 2.36089 D64 -0.80860 -0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00123 D83 0.00764 0.00000 0.00000 -0.00000 0.00000 0.00764 D84 3.14115 -0.00000 -0.00000 0.00000 0.00000 3.14115 D85 0.00633 -0.00000 -0.00000 0.00000 0.00000 0.00633 D86 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D87 -3.11620 -0.00000 -0.00000 0.00000 0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 -0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 -0.00000 0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 -0.00000 -0.00000 0.00000 -0.00000 3.14049 D94 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D95 -0.00440 0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D97 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 -0.00000 0.00000 -3.13362 D99 3.13806 -0.00000 -0.00000 0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 -0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 -0.00000 -0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.086344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977247 6.694370 2 9 0 -2.005383 10.811608 2.790459 3 9 0 2.380425 9.362867 -0.051221 4 8 0 1.084750 8.431537 4.468646 5 7 0 1.112907 11.206992 5.095363 6 7 0 2.111503 10.935098 5.962684 7 7 0 2.702816 12.624596 4.577935 8 7 0 -0.487057 7.380679 6.491403 9 7 0 3.763384 4.203137 11.978391 10 6 0 3.037974 11.809885 5.611642 11 6 0 1.483585 12.211730 4.279364 12 6 0 -0.111185 10.438716 5.109421 13 6 0 -0.054425 9.196624 4.176821 14 6 0 -1.350913 8.340588 4.375883 15 6 0 -1.363109 7.114366 3.453558 16 6 0 -1.472201 7.893354 5.806942 17 6 0 -2.182724 7.278566 8.051755 18 6 0 -0.862545 7.032627 7.771369 19 6 0 2.980407 4.686050 11.266885 20 6 0 0.125106 6.437949 8.682742 21 6 0 -0.109181 6.369123 10.064291 22 6 0 0.820818 5.793659 10.914433 23 6 0 2.016792 5.278604 10.393125 24 6 0 2.266425 5.349695 9.015730 25 6 0 1.326846 5.924535 8.174053 26 6 0 0.065203 9.648518 2.725254 27 6 0 1.182082 9.293448 1.967004 28 6 0 1.293238 9.720938 0.652484 29 6 0 0.324965 10.502241 0.040647 30 6 0 -0.793890 10.863898 0.784485 31 6 0 -0.902685 10.436146 2.097898 32 1 0 3.987955 11.865115 6.126203 33 1 0 0.841925 12.607194 3.504365 34 1 0 0.914039 7.995908 5.326335 35 1 0 -2.211652 8.972412 4.139674 36 1 0 -2.732898 7.070632 8.958190 37 1 0 -1.018903 6.784562 10.485366 38 1 0 0.632236 5.747688 11.981602 39 1 0 3.191818 4.952207 8.612743 40 1 0 1.515710 5.973330 7.107553 41 1 0 1.958469 8.684680 2.413067 42 1 0 0.446199 10.817714 -0.989491 43 1 0 -1.583713 11.472972 0.358727 44 1 0 -0.939516 11.090534 4.826707 45 1 0 -0.259691 10.114536 6.140907 46 1 0 -0.479552 6.497709 3.633355 47 1 0 -2.255038 6.509367 3.635953 48 1 0 -1.366245 7.421431 2.404881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246171 4.793260 0.000000 5 N 5.441760 3.897774 5.612017 2.845473 0.000000 6 N 5.920249 5.198751 6.221839 3.090985 1.350321 7 N 7.628554 5.352488 5.672028 4.495756 2.192064 8 N 2.556261 5.270064 7.413330 2.768832 4.376013 9 N 9.350309 12.703097 13.162331 9.025006 10.171288 10 C 7.203491 5.864391 6.203893 4.066296 2.082285 11 C 6.599086 4.043523 5.260638 3.805884 1.346386 12 C 4.088019 3.017386 5.830763 2.422730 1.445284 13 C 4.036467 2.887284 4.881852 1.402939 2.499593 14 C 2.847954 3.007962 5.879386 2.439125 3.847640 15 C 3.716404 3.810750 5.599400 2.959283 5.057249 16 C 1.738193 4.230799 7.163817 2.935758 4.262550 17 C 1.715143 6.339958 9.530208 4.984416 5.918950 18 C 2.543650 6.355804 8.782926 4.081286 5.337485 19 C 8.190297 11.585783 12.261000 7.989884 9.170492 20 C 3.983503 7.641130 9.482812 4.759613 6.048868 21 C 4.700519 8.731545 10.839014 6.081963 7.041926 22 C 6.074956 9.958222 11.636890 6.969666 7.953054 23 C 6.765799 10.227050 11.220418 6.775628 8.001817 24 C 6.297189 9.318521 9.916055 5.618726 7.141975 25 C 4.981781 7.998144 8.977042 4.480370 6.117880 26 C 5.265521 2.375786 3.626384 2.357951 3.023896 27 C 6.424480 3.625303 2.348207 2.647749 3.667842 28 C 7.594248 4.079387 1.343648 4.033499 4.688289 29 C 7.840137 3.617692 2.351920 4.946944 5.164076 30 C 6.926091 2.344009 3.609401 4.797781 4.726231 31 C 5.605759 1.355196 4.068102 3.686298 3.693455 32 H 7.985862 6.939536 6.856090 4.792239 3.124365 33 H 6.789763 3.441069 5.053200 4.292425 2.136650 34 H 4.112711 4.783499 5.739075 0.977009 3.225517 35 H 2.843149 2.290321 6.229224 3.356640 4.118177 36 H 2.449580 7.250179 10.609897 6.048347 6.842596 37 H 4.424842 8.740814 11.367619 6.583222 7.290722 38 H 6.772132 10.820233 12.685209 7.990766 8.800872 39 H 7.122529 9.759225 9.755847 5.806808 7.471022 40 H 4.925248 7.378640 7.967731 3.632126 5.621600 41 H 6.562389 4.514240 2.590502 2.247859 3.777796 42 H 8.873690 4.505365 2.595797 5.991063 6.133636 43 H 7.366603 2.555098 4.509434 5.767360 5.456942 44 H 4.157042 2.315206 6.148254 3.360970 2.073204 45 H 3.491410 3.841725 6.773306 2.726988 2.042216 46 H 4.211112 4.652779 5.474002 2.623822 5.181770 47 H 3.465808 4.391635 6.574590 3.942372 5.961594 48 H 4.611165 3.471378 4.882535 3.359585 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434632 6.429255 0.000000 9 N 9.178059 11.261108 7.633483 0.000000 10 C 1.321678 1.358174 5.728673 9.946072 0.000000 11 C 2.204004 1.321411 5.667063 11.340638 2.086282 12 C 2.432035 3.602659 3.376795 10.053730 3.471244 13 C 3.301945 4.417495 2.973570 10.018737 4.295437 14 C 4.608443 5.901378 2.478528 10.053491 5.729350 15 C 5.741658 6.939640 3.172837 10.364795 6.787840 16 C 4.703127 6.428521 1.304543 8.894709 5.976542 17 C 6.014552 8.032183 2.306601 7.760988 7.330941 18 C 5.229301 7.360703 1.378566 6.863255 6.534575 19 C 8.242582 10.384586 6.487647 1.162970 9.095830 20 C 5.618615 7.859302 2.462813 5.393771 6.839163 21 C 6.527078 8.782845 3.732501 4.832395 7.702763 22 C 7.253971 9.505516 4.877742 3.510052 8.320479 23 C 7.185660 9.394182 5.090325 2.592351 8.158616 24 C 6.367246 8.532798 4.251915 3.511816 7.342831 25 C 5.532774 7.727624 2.870872 4.834555 6.643136 26 C 4.040246 4.387080 4.430798 11.355584 4.673341 27 C 4.418631 4.497348 5.187958 11.523987 4.802102 28 C 5.508354 5.082057 6.537526 12.838378 5.656948 29 C 6.200775 5.544867 7.212197 13.928790 6.332957 30 C 5.938023 5.451355 6.692972 13.799929 6.235345 31 C 4.926545 4.892804 5.367636 12.579616 5.455488 32 H 2.100652 2.150704 6.345807 9.643881 1.081798 33 H 3.232811 2.148434 6.164824 12.287076 3.146260 34 H 3.236928 5.018424 1.923268 8.170296 4.374806 35 H 5.085781 6.138609 3.322419 10.949544 6.146261 36 H 6.882978 8.920770 3.350368 7.716594 8.183084 37 H 6.890649 9.102468 4.073077 5.635881 8.091064 38 H 8.082379 10.314721 5.836246 3.491381 9.116700 39 H 6.632110 8.682417 4.892001 3.495051 7.487191 40 H 5.126875 7.214398 2.524153 5.648955 6.214533 41 H 4.205660 4.556714 4.930907 10.716221 4.600339 42 H 7.149807 6.273226 8.285406 14.930584 7.160772 43 H 6.734111 6.123910 7.453807 14.712530 7.004757 44 H 3.259343 3.960027 4.091327 10.986360 4.117525 45 H 2.515481 4.185657 2.765596 9.230710 3.745520 46 H 5.641787 6.968388 2.991343 9.638839 6.671269 47 H 6.638332 7.928661 3.469659 10.542124 7.746923 48 H 6.090858 6.953585 4.180227 11.327957 6.995641 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386274 1.554270 0.000000 14 C 4.798899 2.545023 1.566302 0.000000 15 C 5.896503 3.919248 2.563506 1.534423 0.000000 16 C 5.451471 2.969473 2.523073 1.504214 2.481358 17 C 7.211717 4.789066 4.819099 3.915589 4.673558 18 C 6.672446 4.387705 4.272788 3.671321 4.347498 19 C 10.377947 8.975827 8.934455 8.921990 9.263419 20 C 7.387269 5.369412 5.286382 4.934339 5.478749 21 C 8.374863 6.411889 6.531467 6.147078 6.769750 22 C 9.255001 7.492887 7.598792 7.345469 7.885332 23 C 9.259083 7.685868 7.634347 7.544825 7.934188 24 C 8.374576 6.841813 6.603048 6.599906 6.872069 25 C 7.397431 5.642493 5.347180 5.237729 5.561891 26 C 3.316191 2.517892 1.524981 2.537842 2.998738 27 C 3.735543 3.585940 2.534092 3.623079 3.665548 28 C 4.403923 4.727780 3.809470 4.770807 4.657942 29 C 4.715027 5.087901 4.353908 5.125971 5.096592 30 C 4.383802 4.399084 3.851565 4.424421 4.637559 31 C 3.688601 3.113800 2.564738 3.127536 3.617185 32 H 3.130947 4.457736 5.221281 6.632452 7.638491 33 H 1.081084 2.861280 3.589935 4.875655 5.919115 34 H 4.381060 2.658091 1.923805 2.480357 3.077307 35 H 4.916042 2.739054 2.169165 1.093557 2.154789 36 H 8.130254 5.747207 5.878397 4.951789 5.672672 37 H 8.615745 6.563351 6.822463 6.313259 7.047948 38 H 10.091239 8.353759 8.560448 8.276653 8.864353 39 H 8.625364 7.299649 6.944823 7.075911 7.213840 40 H 6.849622 5.155482 4.630782 4.613400 4.789702 41 H 4.018540 3.824975 2.724822 3.863036 3.818558 42 H 5.547998 6.136045 5.437770 6.176811 6.060451 43 H 5.032442 5.080070 4.700885 5.099369 5.350149 44 H 2.725450 1.091295 2.189208 2.816859 4.227870 45 H 3.301904 1.091380 2.177689 2.730013 4.176171 46 H 6.076287 4.224452 2.785719 2.169520 1.092367 47 H 6.848957 4.712430 3.515193 2.172167 1.093082 48 H 5.880662 4.241900 2.830539 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299707 6.767792 27 C 4.873460 7.239190 6.556102 10.533275 7.373752 28 C 6.128308 8.532099 7.909043 11.868537 8.753719 29 C 6.579229 8.992132 8.556429 12.919283 9.552184 30 C 5.874463 8.221720 7.968682 12.739381 9.100331 31 C 4.532896 6.859827 6.616179 11.498362 7.771878 32 H 6.759447 7.925999 7.041794 8.887111 7.135238 33 H 5.733876 7.630304 7.224150 11.294882 8.086347 34 H 2.436318 4.187175 3.172121 7.107402 3.783532 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890203 7.135926 6.276846 9.768495 6.907810 42 H 7.643536 10.058874 9.632880 13.936939 10.622501 43 H 6.519904 8.782627 8.670871 13.633833 9.877284 44 H 3.386233 5.145639 5.014336 9.892376 6.135875 45 H 2.552522 3.923280 3.538362 8.138940 4.486233 46 H 2.767247 4.799249 4.189986 8.574626 5.085813 47 H 2.690993 4.482879 4.394827 9.432152 5.580346 48 H 3.436270 5.707384 5.404080 10.242598 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082596 9.038866 7.930658 6.719316 27 C 8.705464 9.614340 9.370978 8.149450 7.063851 28 C 10.088784 10.997923 10.730235 9.486767 8.425427 29 C 10.851018 11.859842 11.718466 10.529487 9.386770 30 C 10.333761 11.442485 11.463917 10.369443 9.137863 31 C 8.979629 10.112094 10.194820 9.152684 7.889556 32 H 7.905756 8.355865 8.091614 7.332375 6.823905 33 H 9.102240 10.066471 10.126379 9.223646 8.166950 34 H 5.112889 6.007115 5.854243 4.737407 3.545489 35 H 6.804306 8.074509 8.404141 7.546732 6.171444 36 H 2.932484 4.252816 5.275410 5.287548 4.290679 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257010 9.051270 8.676755 7.403521 6.419214 42 H 11.928307 12.926132 12.755879 11.546293 10.425415 43 H 11.064424 12.225355 12.329759 11.281036 10.016777 44 H 7.100244 8.259302 8.573406 7.796358 6.559624 45 H 5.426206 6.528709 6.830078 6.111430 4.920050 46 H 6.442876 7.429721 7.308382 6.150470 4.920319 47 H 6.778488 7.934066 8.088429 7.122532 5.810875 48 H 7.832887 8.935623 8.935809 7.822512 6.540396 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645152 5.637848 6.466885 7.232491 7.238952 33 H 3.156593 3.668800 4.082570 4.086003 3.621149 34 H 3.196446 3.611173 4.996440 5.879389 5.636558 35 H 2.764376 4.042399 5.000505 5.057354 4.104274 36 H 7.302353 8.315327 9.603055 10.032400 9.217270 37 H 8.342474 9.148844 10.519215 11.167779 10.526096 38 H 10.060715 10.637995 12.023834 12.856384 12.392936 39 H 8.154360 8.188484 9.471596 10.606722 10.588464 40 H 5.900468 6.128600 7.467395 8.477622 8.320643 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739522 3.988558 4.927994 4.985115 4.051189 45 H 3.462574 4.491588 5.717456 6.140465 5.434903 46 H 3.324004 3.654300 4.734721 5.439767 5.222879 47 H 4.008386 4.727610 5.639640 5.960342 5.406270 48 H 2.666758 3.192203 3.928293 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495195 0.000000 33 H 3.120138 4.161997 0.000000 34 H 4.435995 5.005948 4.958703 0.000000 35 H 2.832801 7.123844 4.789530 3.483054 0.000000 36 H 7.857479 8.727948 8.554361 5.229403 5.206396 37 H 9.148617 8.359602 9.279014 5.640853 6.817414 38 H 11.046503 9.108757 10.906895 7.030397 8.943287 39 H 9.448901 7.389521 9.498229 5.025223 8.085040 40 H 7.131760 6.464378 7.579255 2.761443 5.629922 41 H 3.369445 5.293520 4.221814 3.170548 4.522595 42 H 3.390731 8.017118 4.853203 6.933334 6.064458 43 H 2.136240 8.028763 4.131006 6.557886 4.576316 44 H 2.806417 5.154477 2.687449 3.641703 2.564525 45 H 4.106433 4.594261 3.791867 2.555339 3.019857 46 H 4.248288 7.414982 6.252099 2.655725 3.062789 47 H 4.428776 8.594204 6.840467 3.887190 2.514399 48 H 3.065555 7.890629 5.742562 3.750282 2.475835 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212960 8.811198 10.096617 7.340878 5.439270 42 H 11.095208 12.250926 13.927995 11.582120 9.496001 43 H 9.728925 11.173585 13.144601 11.552266 9.241165 44 H 6.036968 7.111126 9.066914 8.311501 6.116876 45 H 4.828995 5.526251 7.347014 6.683751 4.608258 46 H 5.810308 6.879189 8.455285 6.376664 4.040557 47 H 5.373042 6.965502 8.863767 7.540651 5.153434 48 H 6.703481 8.112982 9.925166 8.087679 5.702437 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473489 5.985215 4.530352 0.000000 45 H 4.567440 7.199675 6.085391 1.772528 0.000000 46 H 3.495124 6.394541 6.057689 4.767567 4.406540 47 H 4.897047 6.874101 5.985671 4.912798 4.822183 48 H 3.556626 5.132393 4.544120 4.416973 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722154 0.0655086 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2589977470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-115556.chk" B after Tr= 0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000006 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2273 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 426. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1615 1400. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000058 -0.000000094 -0.000000171 2 9 0.000000294 0.000000516 0.000000401 3 9 0.000000262 0.000000875 0.000000208 4 8 -0.000000065 0.000000029 0.000000180 5 7 0.000000072 -0.000000049 0.000000584 6 7 0.000000082 -0.000000128 0.000000321 7 7 0.000000259 0.000000137 0.000000781 8 7 -0.000000077 -0.000000106 -0.000000253 9 7 -0.000000401 -0.000001314 -0.000000623 10 6 0.000000159 -0.000000216 0.000000703 11 6 0.000000110 0.000000172 0.000000799 12 6 0.000000222 0.000000094 0.000000231 13 6 0.000000158 0.000000134 0.000000178 14 6 0.000000043 0.000000246 -0.000000157 15 6 -0.000000026 0.000000464 -0.000000324 16 6 -0.000000049 0.000000047 -0.000000209 17 6 -0.000000152 -0.000000307 -0.000000371 18 6 -0.000000148 -0.000000434 -0.000000212 19 6 -0.000000415 -0.000001086 -0.000000648 20 6 -0.000000206 -0.000000537 -0.000000404 21 6 -0.000000251 -0.000000817 -0.000000406 22 6 -0.000000265 -0.000000998 -0.000000476 23 6 -0.000000304 -0.000000960 -0.000000454 24 6 -0.000000283 -0.000000702 -0.000000477 25 6 -0.000000183 -0.000000515 -0.000000415 26 6 0.000000135 0.000000556 0.000000116 27 6 0.000000167 0.000000590 0.000000155 28 6 0.000000207 0.000000820 0.000000251 29 6 0.000000314 0.000000960 0.000000301 30 6 0.000000241 0.000000872 0.000000424 31 6 0.000000142 0.000000575 0.000000343 32 1 0.000000117 -0.000000252 0.000000723 33 1 0.000000234 0.000000354 0.000000758 34 1 -0.000000021 0.000000076 -0.000000130 35 1 0.000000093 0.000000412 -0.000000055 36 1 -0.000000192 -0.000000507 -0.000000354 37 1 -0.000000261 -0.000000828 -0.000000360 38 1 -0.000000356 -0.000001162 -0.000000494 39 1 -0.000000271 -0.000000673 -0.000000522 40 1 -0.000000167 -0.000000345 -0.000000401 41 1 0.000000087 0.000000502 0.000000078 42 1 0.000000335 0.000001145 0.000000393 43 1 0.000000301 0.000000987 0.000000449 44 1 0.000000029 0.000000109 0.000000376 45 1 0.000000039 -0.000000009 0.000000254 46 1 -0.000000004 0.000000363 -0.000000399 47 1 -0.000000008 0.000000409 -0.000000445 48 1 0.000000059 0.000000594 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001314 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000048 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= -8.64D-12 DEPred=-2.09D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.65965453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93715 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 -0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 -0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 -0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.986640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977248 6.694370 2 9 0 -2.005369 10.811609 2.790472 3 9 0 2.380430 9.362866 -0.051221 4 8 0 1.084756 8.431522 4.468646 5 7 0 1.112911 11.206999 5.095349 6 7 0 2.111546 10.935091 5.962621 7 7 0 2.702777 12.624647 4.577908 8 7 0 -0.487056 7.380675 6.491408 9 7 0 3.763368 4.203124 11.978404 10 6 0 3.037989 11.809905 5.611573 11 6 0 1.483540 12.211773 4.279372 12 6 0 -0.111169 10.438706 5.109427 13 6 0 -0.054415 9.196616 4.176825 14 6 0 -1.350906 8.340587 4.375885 15 6 0 -1.363108 7.114365 3.453560 16 6 0 -1.472198 7.893352 5.806945 17 6 0 -2.182726 7.278564 8.051756 18 6 0 -0.862548 7.032623 7.771373 19 6 0 2.980393 4.686039 11.266896 20 6 0 0.125101 6.437943 8.682747 21 6 0 -0.109191 6.369113 10.064295 22 6 0 0.820804 5.793647 10.914439 23 6 0 2.016781 5.278595 10.393134 24 6 0 2.266419 5.349690 9.015740 25 6 0 1.326843 5.924531 8.174061 26 6 0 0.065213 9.648513 2.725258 27 6 0 1.182090 9.293445 1.967005 28 6 0 1.293245 9.720938 0.652486 29 6 0 0.324971 10.502243 0.040653 30 6 0 -0.793882 10.863900 0.784495 31 6 0 -0.902675 10.436144 2.097907 32 1 0 3.987989 11.865132 6.126099 33 1 0 0.841843 12.607255 3.504413 34 1 0 0.914045 7.995896 5.326337 35 1 0 -2.211642 8.972415 4.139677 36 1 0 -2.732902 7.070631 8.958190 37 1 0 -1.018916 6.784550 10.485368 38 1 0 0.632218 5.747673 11.981607 39 1 0 3.191814 4.952203 8.612756 40 1 0 1.515711 5.973328 7.107562 41 1 0 1.958476 8.684675 2.413066 42 1 0 0.446205 10.817719 -0.989484 43 1 0 -1.583704 11.472977 0.358740 44 1 0 -0.939512 11.090515 4.826728 45 1 0 -0.259656 10.114524 6.140915 46 1 0 -0.479551 6.497707 3.633354 47 1 0 -2.255037 6.509367 3.635957 48 1 0 -1.366247 7.421431 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246169 4.793263 0.000000 5 N 5.441770 3.897752 5.612006 2.845491 0.000000 6 N 5.920288 5.198728 6.221775 3.090973 1.350321 7 N 7.628562 5.352446 5.672033 4.495801 2.192064 8 N 2.556261 5.270058 7.413336 2.768833 4.376029 9 N 9.350309 12.703090 13.162346 9.025009 10.171314 10 C 7.203522 5.864357 6.203840 4.066310 2.082285 11 C 6.599079 4.043485 5.260676 3.805936 1.346386 12 C 4.088020 3.017384 5.830763 2.422731 1.445284 13 C 4.036468 2.887282 4.881852 1.402939 2.499595 14 C 2.847954 3.007958 5.879388 2.439124 3.847642 15 C 3.716403 3.810748 5.599404 2.959281 5.057252 16 C 1.738193 4.230792 7.163820 2.935760 4.262559 17 C 1.715142 6.339950 9.530212 4.984419 5.918967 18 C 2.543650 6.355797 8.782933 4.081289 5.337505 19 C 8.190297 11.585776 12.261014 7.989887 9.170518 20 C 3.983503 7.641123 9.482821 4.759616 6.048891 21 C 4.700518 8.731539 10.839024 6.081968 7.041953 22 C 6.074956 9.958215 11.636902 6.969671 7.953082 23 C 6.765799 10.227043 11.220431 6.775631 8.001842 24 C 6.297189 9.318514 9.916067 5.618726 7.141997 25 C 4.981781 7.998137 8.977052 4.480370 6.117900 26 C 5.265521 2.375785 3.626384 2.357952 3.023885 27 C 6.424482 3.625302 2.348207 2.647752 3.667835 28 C 7.594248 4.079387 1.343648 4.033502 4.688276 29 C 7.840134 3.617693 2.351920 4.946946 5.164057 30 C 6.926086 2.344010 3.609401 4.797782 4.726208 31 C 5.605754 1.355196 4.068102 3.686298 3.693436 32 H 7.985906 6.939501 6.856010 4.792243 3.124365 33 H 6.789735 3.441029 5.053300 4.292493 2.136650 34 H 4.112715 4.783495 5.739079 0.977009 3.225536 35 H 2.843150 2.290314 6.229221 3.356638 4.118170 36 H 2.449579 7.250170 10.609901 6.048351 6.842614 37 H 4.424840 8.740808 11.367629 6.583228 7.290750 38 H 6.772131 10.820226 12.685221 7.990771 8.800901 39 H 7.122529 9.759218 9.755860 5.806807 7.471041 40 H 4.925249 7.378634 7.967740 3.632123 5.621615 41 H 6.562394 4.514239 2.590502 2.247862 3.777796 42 H 8.873687 4.505366 2.595797 5.991066 6.133615 43 H 7.366596 2.555099 4.509434 5.767361 5.456917 44 H 4.157019 2.315206 6.148266 3.360971 2.073202 45 H 3.491426 3.841733 6.773301 2.726981 2.042217 46 H 4.211114 4.652775 5.474004 2.623816 5.181775 47 H 3.465805 4.391636 6.574595 3.942368 5.961597 48 H 4.611162 3.471378 4.882542 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434661 6.429289 0.000000 9 N 9.178101 11.261183 7.633483 0.000000 10 C 1.321678 1.358174 5.728711 9.946147 0.000000 11 C 2.204004 1.321411 5.667085 11.340686 2.086281 12 C 2.432036 3.602658 3.376791 10.053724 3.471245 13 C 3.301931 4.417507 2.973569 10.018736 4.295433 14 C 4.608444 5.901385 2.478528 10.053491 5.729355 15 C 5.741651 6.939654 3.172839 10.364798 6.787841 16 C 4.703151 6.428538 1.304543 8.894709 5.976567 17 C 6.014603 8.032208 2.306601 7.760988 7.330990 18 C 5.229348 7.360740 1.378566 6.863255 6.534627 19 C 8.242626 10.384659 6.487647 1.162970 9.095904 20 C 5.618664 7.859353 2.462813 5.393771 6.839225 21 C 6.527141 8.782899 3.732501 4.832395 7.702837 22 C 7.254031 9.505578 4.877742 3.510052 8.320557 23 C 7.185706 9.394250 5.090325 2.592351 8.158689 24 C 6.367278 8.532864 4.251915 3.511815 7.342892 25 C 5.532806 7.727682 2.870872 4.834555 6.643192 26 C 4.040207 4.387075 4.430799 11.355586 4.673310 27 C 4.418578 4.497357 5.187962 11.523995 4.802064 28 C 5.508295 5.082052 6.537531 12.838388 5.656896 29 C 6.200718 5.544840 7.212199 13.928796 6.332899 30 C 5.937977 5.451316 6.692971 13.799930 6.235291 31 C 4.926509 4.892774 5.367633 12.579616 5.455448 32 H 2.100652 2.150704 6.345852 9.643977 1.081798 33 H 3.232811 2.148434 6.164840 12.287117 3.146260 34 H 3.236932 5.018470 1.923271 8.170297 4.374833 35 H 5.085781 6.138596 3.322419 10.949544 6.146256 36 H 6.883035 8.920795 3.350368 7.716594 8.183139 37 H 6.890720 9.102517 4.073077 5.635881 8.091140 38 H 8.082445 10.314783 5.836246 3.491381 9.116783 39 H 6.632129 8.682486 4.892001 3.495051 7.487245 40 H 5.126890 7.214452 2.524153 5.648954 6.214575 41 H 4.205608 4.556743 4.930914 10.716231 4.600311 42 H 7.149748 6.273194 8.285408 14.930591 7.160708 43 H 6.734068 6.123859 7.453803 14.712530 7.004701 44 H 3.259351 3.960018 4.091307 10.986342 4.117526 45 H 2.515496 4.185657 2.765590 9.230691 3.745529 46 H 5.641777 6.968414 2.991348 9.638845 6.671274 47 H 6.638331 7.928672 3.469659 10.542124 7.746928 48 H 6.090841 6.953593 4.180229 11.327963 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798905 2.545022 1.566302 0.000000 15 C 5.896520 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211722 4.789065 4.819100 3.915589 4.673558 18 C 6.672465 4.387702 4.272788 3.671321 4.347500 19 C 10.377993 8.975821 8.934454 8.921990 9.263422 20 C 7.387298 5.369408 5.286382 4.934339 5.478751 21 C 8.374891 6.411888 6.531468 6.147078 6.769751 22 C 9.255035 7.492884 7.598793 7.345469 7.885334 23 C 9.259125 7.685862 7.634346 7.544826 7.934192 24 C 8.374621 6.841805 6.603046 6.599906 6.872074 25 C 7.397470 5.642485 5.347178 5.237729 5.561895 26 C 3.316206 2.517892 1.524982 2.537841 2.998739 27 C 3.735579 3.585939 2.534092 3.623081 3.665551 28 C 4.403949 4.727779 3.809470 4.770808 4.657945 29 C 4.715031 5.087901 4.353908 5.125970 5.096594 30 C 4.383786 4.399083 3.851565 4.424418 4.637558 31 C 3.688586 3.113799 2.564737 3.127533 3.617183 32 H 3.130946 4.457736 5.221271 6.632456 7.638488 33 H 1.081084 2.861278 3.589968 4.875662 5.919142 34 H 4.381104 2.658089 1.923804 2.480358 3.077307 35 H 4.916027 2.739053 2.169164 1.093557 2.154789 36 H 8.130256 5.747207 5.878398 4.951789 5.672671 37 H 8.615766 6.563353 6.822466 6.313259 7.047948 38 H 10.091272 8.353758 8.560450 8.276654 8.864354 39 H 8.625414 7.299639 6.944820 7.075911 7.213845 40 H 6.849663 5.155471 4.630778 4.613401 4.789708 41 H 4.018592 3.824974 2.724823 3.863039 3.818563 42 H 5.547999 6.136044 5.437770 6.176810 6.060453 43 H 5.032411 5.080070 4.700885 5.099365 5.350147 44 H 2.725436 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730021 4.176176 46 H 6.076316 4.224449 2.785716 2.169520 1.092367 47 H 6.848969 4.712429 3.515193 2.172167 1.093082 48 H 5.880678 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544714 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299709 6.767793 27 C 4.873463 7.239193 6.556107 10.533283 7.373758 28 C 6.128310 8.532101 7.909047 11.868546 8.753725 29 C 6.579229 8.992131 8.556430 12.919289 9.552187 30 C 5.874459 8.221716 7.968681 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498361 7.771876 32 H 6.759478 7.926064 7.041859 8.887206 7.135316 33 H 5.733875 7.630288 7.224155 11.294920 8.086363 34 H 2.436320 4.187179 3.172125 7.107404 3.783535 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890207 7.135932 6.276854 9.768506 6.907819 42 H 7.643535 10.058872 9.632881 13.936946 10.622504 43 H 6.519899 8.782620 8.670867 13.633832 9.877281 44 H 3.386212 5.145616 5.014314 9.892358 6.135855 45 H 2.552528 3.923287 3.538359 8.138922 4.486223 46 H 2.767250 4.799252 4.189991 8.574633 5.085819 47 H 2.690992 4.482875 4.394825 9.432151 5.580344 48 H 3.436271 5.707382 5.404081 10.242603 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082599 9.038868 7.930660 6.719316 27 C 8.705471 9.614348 9.370986 8.149456 7.063857 28 C 10.088791 10.997932 10.730244 9.486775 8.425433 29 C 10.851021 11.859847 11.718472 10.529493 9.386774 30 C 10.333761 11.442485 11.463918 10.369444 9.137863 31 C 8.979627 10.112093 10.194819 9.152683 7.889554 32 H 7.905853 8.355968 8.091707 7.332450 6.823972 33 H 9.102249 10.066489 10.126412 9.223687 8.166985 34 H 5.112894 6.007120 5.854245 4.737407 3.545489 35 H 6.804306 8.074509 8.404141 7.546732 6.171444 36 H 2.932483 4.252815 5.275410 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257020 9.051281 8.676766 7.403530 6.419222 42 H 11.928311 12.926137 12.755885 11.546300 10.425420 43 H 11.064421 12.225353 12.329758 11.281035 10.016775 44 H 7.100224 8.259284 8.573387 7.796339 6.559604 45 H 5.426201 6.528699 6.830062 6.111409 4.920031 46 H 6.442881 7.429727 7.308389 6.150478 4.920327 47 H 6.778484 7.934063 8.088428 7.122533 5.810876 48 H 7.832889 8.935626 8.935814 7.822519 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645112 5.637793 6.466812 7.232415 7.238888 33 H 3.156642 3.668887 4.082655 4.086058 3.621165 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764373 4.042397 5.000501 5.057349 4.104267 36 H 7.302354 8.315331 9.603057 10.032399 9.217266 37 H 8.342477 9.148851 10.519222 11.167782 10.526095 38 H 10.060719 10.638003 12.023842 12.856389 12.392937 39 H 8.154360 8.188490 9.471605 10.606728 10.588466 40 H 5.900468 6.128605 7.467401 8.477625 8.320643 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988567 4.928005 4.985127 4.051199 45 H 3.462574 4.491584 5.717453 6.140466 5.434906 46 H 3.324001 3.654301 4.734722 5.439767 5.222877 47 H 4.008388 4.727613 5.639644 5.960345 5.406271 48 H 2.666762 3.192209 3.928298 4.235707 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495147 0.000000 33 H 3.120148 4.161997 0.000000 34 H 4.435994 5.005970 4.958755 0.000000 35 H 2.832794 7.123841 4.789509 3.483054 0.000000 36 H 7.857474 8.728022 8.554338 5.229407 5.206396 37 H 9.148615 8.359703 9.279011 5.640860 6.817415 38 H 11.046502 9.108869 10.906908 7.030403 8.943287 39 H 9.448900 7.389584 9.498281 5.025221 8.085040 40 H 7.131758 6.464424 7.579299 2.761439 5.629922 41 H 3.369445 5.293472 4.221912 3.170552 4.522595 42 H 3.390731 8.017034 4.853254 6.933337 6.064453 43 H 2.136240 8.028698 4.130996 6.557885 4.576309 44 H 2.806425 5.154480 2.687423 3.641696 2.564508 45 H 4.106438 4.594273 3.791854 2.555327 3.019870 46 H 4.248284 7.414981 6.252142 2.655725 3.062789 47 H 4.428777 8.594207 6.840483 3.887188 2.514403 48 H 3.065556 7.890613 5.742596 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212966 8.811208 10.096629 7.340887 5.439277 42 H 11.095207 12.250929 13.928000 11.582127 9.496006 43 H 9.728918 11.173582 13.144599 11.552266 9.241164 44 H 6.036945 7.111108 9.066896 8.311482 6.116856 45 H 4.829003 5.526253 7.347007 6.683726 4.608236 46 H 5.810311 6.879193 8.455290 6.376673 4.040566 47 H 5.373037 6.965497 8.863763 7.540654 5.153438 48 H 6.703479 8.112982 9.925169 8.087687 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473496 5.985227 4.530361 0.000000 45 H 4.567433 7.199675 6.085396 1.772527 0.000000 46 H 3.495126 6.394541 6.057686 4.767556 4.406539 47 H 4.897052 6.874104 5.985672 4.912785 4.822190 48 H 3.556633 5.132396 4.544119 4.416969 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297527 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583151659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000001 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1103 309. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000047 -0.000000341 2 9 0.000000138 0.000000582 0.000000278 3 9 0.000000231 0.000000894 0.000000212 4 8 0.000000180 0.000000154 -0.000000122 5 7 0.000000111 -0.000000023 0.000000393 6 7 0.000000064 0.000000004 0.000000514 7 7 0.000000399 -0.000000034 0.000001016 8 7 -0.000000160 -0.000000129 -0.000000196 9 7 -0.000000469 -0.000001245 -0.000000697 10 6 0.000000228 -0.000000070 0.000000653 11 6 0.000000143 0.000000125 0.000000647 12 6 -0.000000081 0.000000021 0.000000432 13 6 -0.000000071 0.000000390 -0.000000023 14 6 -0.000000019 0.000000357 -0.000000100 15 6 0.000000100 0.000000356 -0.000000277 16 6 0.000000014 -0.000000089 -0.000000096 17 6 -0.000000141 -0.000000407 -0.000000174 18 6 -0.000000111 -0.000000276 -0.000000535 19 6 -0.000000205 -0.000001266 -0.000000391 20 6 -0.000000178 -0.000000607 -0.000000328 21 6 -0.000000278 -0.000000785 -0.000000360 22 6 -0.000000404 -0.000000936 -0.000000441 23 6 -0.000000352 -0.000000897 -0.000000632 24 6 -0.000000230 -0.000000717 -0.000000553 25 6 -0.000000226 -0.000000504 -0.000000427 26 6 0.000000132 0.000000466 0.000000287 27 6 0.000000131 0.000000606 0.000000183 28 6 0.000000239 0.000000782 0.000000310 29 6 0.000000226 0.000000963 0.000000372 30 6 0.000000305 0.000000872 0.000000289 31 6 0.000000267 0.000000683 0.000000358 32 1 0.000000069 -0.000000269 0.000000698 33 1 0.000000180 0.000000330 0.000000626 34 1 0.000000001 -0.000000083 0.000000066 35 1 0.000000010 0.000000289 -0.000000008 36 1 -0.000000177 -0.000000474 -0.000000388 37 1 -0.000000243 -0.000000838 -0.000000351 38 1 -0.000000338 -0.000001171 -0.000000453 39 1 -0.000000248 -0.000000684 -0.000000534 40 1 -0.000000171 -0.000000340 -0.000000415 41 1 0.000000162 0.000000438 0.000000070 42 1 0.000000316 0.000001126 0.000000423 43 1 0.000000311 0.000000974 0.000000455 44 1 0.000000171 0.000000197 0.000000370 45 1 0.000000072 -0.000000184 0.000000267 46 1 -0.000000054 0.000000357 -0.000000397 47 1 -0.000000034 0.000000459 -0.000000427 48 1 0.000000064 0.000000648 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000447 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 0.000000050 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= -3.68D-11 DEPred=-1.99D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.10670066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93715 R19 2.06225 -0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 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2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.472045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977251 6.694373 2 9 0 -2.005379 10.811606 2.790460 3 9 0 2.380429 9.362863 -0.051218 4 8 0 1.084751 8.431536 4.468650 5 7 0 1.112905 11.206999 5.095358 6 7 0 2.111508 10.935108 5.962673 7 7 0 2.702806 12.624611 4.577925 8 7 0 -0.487057 7.380680 6.491406 9 7 0 3.763381 4.203124 11.978389 10 6 0 3.037973 11.809899 5.611629 11 6 0 1.483575 12.211741 4.279360 12 6 0 -0.111183 10.438718 5.109421 13 6 0 -0.054423 9.196624 4.176824 14 6 0 -1.350911 8.340590 4.375885 15 6 0 -1.363109 7.114367 3.453561 16 6 0 -1.472201 7.893356 5.806944 17 6 0 -2.182724 7.278568 8.051757 18 6 0 -0.862545 7.032628 7.771371 19 6 0 2.980404 4.686039 11.266883 20 6 0 0.125105 6.437948 8.682743 21 6 0 -0.109182 6.369120 10.064292 22 6 0 0.820816 5.793653 10.914434 23 6 0 2.016790 5.278597 10.393124 24 6 0 2.266422 5.349689 9.015729 25 6 0 1.326844 5.924532 8.174053 26 6 0 0.065207 9.648516 2.725256 27 6 0 1.182086 9.293446 1.967006 28 6 0 1.293242 9.720935 0.652486 29 6 0 0.324968 10.502236 0.040648 30 6 0 -0.793887 10.863894 0.784486 31 6 0 -0.902682 10.436143 2.097900 32 1 0 3.987956 11.865132 6.126186 33 1 0 0.841910 12.607204 3.504365 34 1 0 0.914039 7.995909 5.326340 35 1 0 -2.211649 8.972414 4.139676 36 1 0 -2.732898 7.070634 8.958192 37 1 0 -1.018903 6.784560 10.485368 38 1 0 0.632235 5.747681 11.981603 39 1 0 3.191814 4.952200 8.612742 40 1 0 1.515708 5.973327 7.107553 41 1 0 1.958473 8.684679 2.413071 42 1 0 0.446203 10.817708 -0.989490 43 1 0 -1.583710 11.472967 0.358728 44 1 0 -0.939517 11.090532 4.826708 45 1 0 -0.259685 10.114539 6.140908 46 1 0 -0.479552 6.497711 3.633356 47 1 0 -2.255037 6.509369 3.635958 48 1 0 -1.366247 7.421432 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246170 4.793262 0.000000 5 N 5.441762 3.897767 5.612014 2.845478 0.000000 6 N 5.920256 5.198744 6.221829 3.090987 1.350321 7 N 7.628556 5.352479 5.672028 4.495766 2.192064 8 N 2.556261 5.270062 7.413330 2.768830 4.376019 9 N 9.350310 12.703096 13.162329 9.025004 10.171302 10 C 7.203497 5.864383 6.203885 4.066302 2.082285 11 C 6.599086 4.043513 5.260643 3.805895 1.346386 12 C 4.088019 3.017384 5.830763 2.422731 1.445284 13 C 4.036467 2.887282 4.881852 1.402940 2.499593 14 C 2.847954 3.007959 5.879387 2.439125 3.847640 15 C 3.716404 3.810746 5.599401 2.959284 5.057250 16 C 1.738193 4.230796 7.163817 2.935758 4.262553 17 C 1.715143 6.339957 9.530208 4.984414 5.918956 18 C 2.543650 6.355802 8.782926 4.081284 5.337492 19 C 8.190297 11.585782 12.260998 7.989883 9.170506 20 C 3.983503 7.641129 9.482811 4.759611 6.048878 21 C 4.700520 8.731545 10.839014 6.081961 7.041937 22 C 6.074957 9.958222 11.636889 6.969664 7.953067 23 C 6.765799 10.227049 11.220417 6.775627 8.001830 24 C 6.297189 9.318519 9.916053 5.618724 7.141987 25 C 4.981781 7.998142 8.977040 4.480368 6.117891 26 C 5.265521 2.375785 3.626384 2.357951 3.023893 27 C 6.424481 3.625302 2.348207 2.647751 3.667840 28 C 7.594248 4.079387 1.343648 4.033501 4.688285 29 C 7.840137 3.617692 2.351920 4.946945 5.164071 30 C 6.926090 2.344010 3.609401 4.797782 4.726224 31 C 5.605758 1.355196 4.068102 3.686298 3.693449 32 H 7.985870 6.939528 6.856079 4.792244 3.124366 33 H 6.789759 3.441059 5.053213 4.292437 2.136650 34 H 4.112710 4.783497 5.739077 0.977009 3.225523 35 H 2.843150 2.290318 6.229224 3.356640 4.118174 36 H 2.449580 7.250177 10.609897 6.048346 6.842602 37 H 4.424843 8.740815 11.367619 6.583221 7.290733 38 H 6.772132 10.820233 12.685208 7.990764 8.800884 39 H 7.122528 9.759222 9.755844 5.806806 7.471035 40 H 4.925247 7.378637 7.967729 3.632124 5.621610 41 H 6.562390 4.514240 2.590502 2.247861 3.777796 42 H 8.873689 4.505365 2.595797 5.991065 6.133630 43 H 7.366602 2.555099 4.509434 5.767361 5.456935 44 H 4.157037 2.315203 6.148256 3.360971 2.073204 45 H 3.491413 3.841725 6.773304 2.726986 2.042216 46 H 4.211113 4.652774 5.474000 2.623822 5.181772 47 H 3.465807 4.391633 6.574591 3.942372 5.961595 48 H 4.611164 3.471374 4.882538 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434642 6.429265 0.000000 9 N 9.178079 11.261133 7.633483 0.000000 10 C 1.321678 1.358174 5.728685 9.946099 0.000000 11 C 2.204004 1.321411 5.667070 11.340657 2.086282 12 C 2.432035 3.602659 3.376797 10.053735 3.471245 13 C 3.301944 4.417498 2.973569 10.018737 4.295438 14 C 4.608445 5.901380 2.478528 10.053491 5.729353 15 C 5.741660 6.939643 3.172837 10.364793 6.787843 16 C 4.703134 6.428526 1.304543 8.894709 5.976548 17 C 6.014564 8.032191 2.306601 7.760989 7.330953 18 C 5.229315 7.360714 1.378566 6.863256 6.534589 19 C 8.242602 10.384611 6.487647 1.162970 9.095856 20 C 5.618632 7.859318 2.462813 5.393771 6.839182 21 C 6.527097 8.782862 3.732501 4.832395 7.702784 22 C 7.253991 9.505536 4.877742 3.510052 8.320502 23 C 7.185679 9.394204 5.090325 2.592351 8.158641 24 C 6.367264 8.532820 4.251915 3.511816 7.342854 25 C 5.532791 7.727643 2.870872 4.834555 6.643157 26 C 4.040239 4.387078 4.430797 11.355583 4.673336 27 C 4.418623 4.497349 5.187957 11.523986 4.802096 28 C 5.508345 5.082055 6.537526 12.838376 5.656939 29 C 6.200764 5.544860 7.212196 13.928789 6.332946 30 C 5.938014 5.451346 6.692971 13.799928 6.235334 31 C 4.926538 4.892797 5.367634 12.579616 5.455480 32 H 2.100652 2.150704 6.345820 9.643915 1.081798 33 H 3.232811 2.148435 6.164829 12.287092 3.146260 34 H 3.236933 5.018435 1.923266 8.170294 4.374815 35 H 5.085781 6.138605 3.322419 10.949545 6.146260 36 H 6.882990 8.920778 3.350368 7.716595 8.183097 37 H 6.890667 9.102483 4.073077 5.635882 8.091083 38 H 8.082398 10.314741 5.836246 3.491381 9.116723 39 H 6.632127 8.682440 4.892001 3.495051 7.487215 40 H 5.126889 7.214416 2.524153 5.648955 6.214552 41 H 4.205654 4.556719 4.930907 10.716219 4.600337 42 H 7.149797 6.273218 8.285405 14.930582 7.160761 43 H 6.734102 6.123898 7.453805 14.712530 7.004745 44 H 3.259344 3.960026 4.091325 10.986363 4.117526 45 H 2.515483 4.185657 2.765598 9.230713 3.745522 46 H 5.641790 6.968394 2.991344 9.638837 6.671274 47 H 6.638334 7.928663 3.469657 10.542119 7.746926 48 H 6.090858 6.953587 4.180227 11.327956 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386278 1.554270 0.000000 14 C 4.798899 2.545023 1.566302 0.000000 15 C 5.896505 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523073 1.504214 2.481358 17 C 7.211721 4.789067 4.819099 3.915589 4.673557 18 C 6.672453 4.387707 4.272788 3.671321 4.347497 19 C 10.377965 8.975832 8.934455 8.921989 9.263417 20 C 7.387280 5.369416 5.286382 4.934339 5.478747 21 C 8.374875 6.411894 6.531467 6.147078 6.769749 22 C 9.255015 7.492891 7.598792 7.345469 7.885331 23 C 9.259099 7.685872 7.634347 7.544825 7.934186 24 C 8.374592 6.841817 6.603047 6.599905 6.872067 25 C 7.397445 5.642496 5.347180 5.237728 5.561889 26 C 3.316192 2.517892 1.524981 2.537841 2.998737 27 C 3.735548 3.585940 2.534092 3.623080 3.665549 28 C 4.403925 4.727779 3.809470 4.770807 4.657942 29 C 4.715025 5.087900 4.353907 5.125970 5.096591 30 C 4.383796 4.399082 3.851565 4.424419 4.637556 31 C 3.688596 3.113798 2.564737 3.127534 3.617182 32 H 3.130947 4.457736 5.221281 6.632455 7.638494 33 H 1.081084 2.861280 3.589940 4.875654 5.919117 34 H 4.381070 2.658091 1.923805 2.480358 3.077308 35 H 4.916038 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747209 5.878397 4.951789 5.672671 37 H 8.615755 6.563355 6.822464 6.313260 7.047948 38 H 10.091253 8.353764 8.560449 8.276653 8.864351 39 H 8.625382 7.299652 6.944823 7.075910 7.213837 40 H 6.849636 5.155484 4.630780 4.613399 4.789699 41 H 4.018548 3.824975 2.724823 3.863038 3.818561 42 H 5.547995 6.136044 5.437770 6.176810 6.060449 43 H 5.032433 5.080069 4.700885 5.099366 5.350145 44 H 2.725449 1.091295 2.189207 2.816854 4.227866 45 H 3.301904 1.091380 2.177689 2.730015 4.176172 46 H 6.076292 4.224452 2.785718 2.169520 1.092367 47 H 6.848959 4.712429 3.515193 2.172167 1.093082 48 H 5.880663 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161024 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759069 10.299706 6.767791 27 C 4.873460 7.239190 6.556102 10.533274 7.373751 28 C 6.128308 8.532099 7.909042 11.868535 8.753718 29 C 6.579228 8.992131 8.556428 12.919282 9.552183 30 C 5.874461 8.221719 7.968681 12.739380 9.100330 31 C 4.532894 6.859826 6.616178 11.498361 7.771877 32 H 6.759455 7.926013 7.041811 8.887143 7.135260 33 H 5.733877 7.630305 7.224155 11.294897 8.086355 34 H 2.436317 4.187173 3.172119 7.107401 3.783530 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742442 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675819 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890204 7.135926 6.276847 9.768494 6.907810 42 H 7.643535 10.058873 9.632879 13.936938 10.622500 43 H 6.519902 8.782625 8.670870 13.633832 9.877282 44 H 3.386229 5.145637 5.014335 9.892379 6.135876 45 H 2.552525 3.923284 3.538366 8.138944 4.486236 46 H 2.767248 4.799250 4.189987 8.574624 5.085813 47 H 2.690992 4.482876 4.394824 9.432147 5.580342 48 H 3.436270 5.707383 5.404079 10.242596 6.527089 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082596 9.038865 7.930657 6.719314 27 C 8.705464 9.614340 9.370977 8.149448 7.063850 28 C 10.088784 10.997923 10.730234 9.486765 8.425425 29 C 10.851018 11.859841 11.718465 10.529485 9.386768 30 C 10.333761 11.442484 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194819 9.152682 7.889554 32 H 7.905781 8.355894 8.091644 7.332403 6.823929 33 H 9.102248 10.066481 10.126393 9.223659 8.166962 34 H 5.112887 6.007113 5.854241 4.737405 3.545487 35 H 6.804307 8.074510 8.404142 7.546732 6.171444 36 H 2.932485 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257010 9.051269 8.676753 7.403519 6.419212 42 H 11.928307 12.926131 12.755877 11.546291 10.425413 43 H 11.064424 12.225354 12.329758 11.281034 10.016775 44 H 7.100245 8.259304 8.573408 7.796359 6.559624 45 H 5.426211 6.528713 6.830082 6.111433 4.920053 46 H 6.442876 7.429720 7.308380 6.150469 4.920318 47 H 6.778484 7.934062 8.088424 7.122527 5.810871 48 H 7.832886 8.935622 8.935808 7.822511 6.540395 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645146 5.637841 6.466874 7.232478 7.238940 33 H 3.156598 3.668812 4.082580 4.086007 3.621146 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764376 4.042400 5.000504 5.057353 4.104272 36 H 7.302353 8.315328 9.603055 10.032399 9.217269 37 H 8.342475 9.148845 10.519215 11.167779 10.526097 38 H 10.060716 10.637995 12.023833 12.856384 12.392937 39 H 8.154358 8.188481 9.471594 10.606719 10.588462 40 H 5.900466 6.128598 7.467392 8.477619 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739522 3.988560 4.927995 4.985117 4.051189 45 H 3.462574 4.491587 5.717455 6.140464 5.434902 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960342 5.406269 48 H 2.666759 3.192206 3.928294 4.235703 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495186 0.000000 33 H 3.120136 4.161998 0.000000 34 H 4.435995 5.005957 4.958714 0.000000 35 H 2.832799 7.123843 4.789524 3.483054 0.000000 36 H 7.857478 8.727964 8.554361 5.229401 5.206397 37 H 9.148617 8.359625 9.279021 5.640851 6.817416 38 H 11.046503 9.108786 10.906906 7.030395 8.943288 39 H 9.448899 7.389549 9.498245 5.025222 8.085039 40 H 7.131757 6.464399 7.579267 2.761442 5.629921 41 H 3.369445 5.293516 4.221828 3.170550 4.522596 42 H 3.390731 8.017104 4.853206 6.933335 6.064457 43 H 2.136241 8.028750 4.130999 6.557886 4.576313 44 H 2.806417 5.154477 2.687446 3.641702 2.564519 45 H 4.106433 4.594262 3.791866 2.555337 3.019859 46 H 4.248283 7.414987 6.252104 2.655727 3.062789 47 H 4.428775 8.594208 6.840467 3.887190 2.514400 48 H 3.065553 7.890630 5.742564 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212960 8.811198 10.096617 7.340876 5.439268 42 H 11.095208 12.250926 13.927995 11.582117 9.495998 43 H 9.728924 11.173586 13.144601 11.552263 9.241162 44 H 6.036966 7.111128 9.066917 8.311502 6.116876 45 H 4.828999 5.526257 7.347019 6.683753 4.608260 46 H 5.810309 6.879190 8.455284 6.376661 4.040555 47 H 5.373039 6.965499 8.863763 7.540646 5.153430 48 H 6.703480 8.112982 9.925166 8.087677 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985216 4.530352 0.000000 45 H 4.567439 7.199674 6.085391 1.772528 0.000000 46 H 3.495124 6.394537 6.057684 4.767563 4.406541 47 H 4.897050 6.874101 5.985669 4.912793 4.822185 48 H 3.556631 5.132392 4.544115 4.416970 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2588065315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000003 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3295 3013. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000078 -0.000000116 -0.000000117 2 9 0.000000224 0.000000567 0.000000315 3 9 0.000000224 0.000000890 0.000000237 4 8 -0.000000081 0.000000161 0.000000065 5 7 0.000000172 0.000000169 0.000000481 6 7 0.000000149 -0.000000422 0.000000565 7 7 -0.000000095 0.000000075 0.000000618 8 7 0.000000003 -0.000000208 -0.000000240 9 7 -0.000000370 -0.000001330 -0.000000591 10 6 0.000000026 -0.000000150 0.000000683 11 6 0.000000279 0.000000287 0.000000697 12 6 0.000000187 0.000000095 0.000000281 13 6 0.000000207 0.000000126 0.000000229 14 6 0.000000066 0.000000196 -0.000000071 15 6 -0.000000054 0.000000466 -0.000000338 16 6 -0.000000109 0.000000119 -0.000000230 17 6 -0.000000139 -0.000000324 -0.000000423 18 6 -0.000000182 -0.000000401 -0.000000124 19 6 -0.000000512 -0.000001024 -0.000000743 20 6 -0.000000227 -0.000000520 -0.000000396 21 6 -0.000000232 -0.000000794 -0.000000443 22 6 -0.000000234 -0.000001031 -0.000000494 23 6 -0.000000285 -0.000000972 -0.000000430 24 6 -0.000000279 -0.000000701 -0.000000423 25 6 -0.000000196 -0.000000542 -0.000000415 26 6 0.000000192 0.000000508 0.000000122 27 6 0.000000206 0.000000549 0.000000142 28 6 0.000000227 0.000000825 0.000000192 29 6 0.000000310 0.000000955 0.000000339 30 6 0.000000239 0.000000874 0.000000427 31 6 0.000000104 0.000000662 0.000000226 32 1 0.000000168 -0.000000286 0.000000750 33 1 0.000000317 0.000000293 0.000000866 34 1 -0.000000037 0.000000054 -0.000000164 35 1 0.000000117 0.000000368 -0.000000009 36 1 -0.000000193 -0.000000497 -0.000000354 37 1 -0.000000264 -0.000000828 -0.000000359 38 1 -0.000000361 -0.000001158 -0.000000497 39 1 -0.000000271 -0.000000667 -0.000000523 40 1 -0.000000157 -0.000000336 -0.000000408 41 1 0.000000081 0.000000492 0.000000103 42 1 0.000000339 0.000001138 0.000000401 43 1 0.000000307 0.000000982 0.000000451 44 1 0.000000108 0.000000128 0.000000428 45 1 0.000000028 -0.000000023 0.000000281 46 1 0.000000017 0.000000358 -0.000000376 47 1 -0.000000003 0.000000407 -0.000000468 48 1 0.000000061 0.000000583 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001330 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000048 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= 1.82D-11 DEPred=-1.47D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.95286127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 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0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.573635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977247 6.694371 2 9 0 -2.005369 10.811610 2.790471 3 9 0 2.380431 9.362866 -0.051220 4 8 0 1.084755 8.431521 4.468646 5 7 0 1.112912 11.206999 5.095348 6 7 0 2.111549 10.935090 5.962617 7 7 0 2.702775 12.624649 4.577905 8 7 0 -0.487057 7.380675 6.491408 9 7 0 3.763369 4.203125 11.978404 10 6 0 3.037990 11.809906 5.611569 11 6 0 1.483538 12.211774 4.279371 12 6 0 -0.111169 10.438705 5.109429 13 6 0 -0.054415 9.196616 4.176826 14 6 0 -1.350907 8.340587 4.375886 15 6 0 -1.363109 7.114365 3.453560 16 6 0 -1.472199 7.893352 5.806945 17 6 0 -2.182727 7.278563 8.051756 18 6 0 -0.862548 7.032622 7.771373 19 6 0 2.980394 4.686039 11.266896 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109192 6.369112 10.064295 22 6 0 0.820804 5.793646 10.914439 23 6 0 2.016781 5.278595 10.393134 24 6 0 2.266419 5.349691 9.015740 25 6 0 1.326843 5.924531 8.174061 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182090 9.293444 1.967006 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324973 10.502243 0.040654 30 6 0 -0.793880 10.863901 0.784495 31 6 0 -0.902674 10.436146 2.097907 32 1 0 3.987991 11.865132 6.126092 33 1 0 0.841839 12.607256 3.504414 34 1 0 0.914045 7.995895 5.326337 35 1 0 -2.211642 8.972415 4.139678 36 1 0 -2.732903 7.070629 8.958190 37 1 0 -1.018917 6.784548 10.485368 38 1 0 0.632217 5.747671 11.981607 39 1 0 3.191814 4.952205 8.612756 40 1 0 1.515712 5.973330 7.107562 41 1 0 1.958476 8.684674 2.413068 42 1 0 0.446207 10.817720 -0.989483 43 1 0 -1.583702 11.472979 0.358740 44 1 0 -0.939512 11.090514 4.826731 45 1 0 -0.259653 10.114523 6.140917 46 1 0 -0.479552 6.497708 3.633353 47 1 0 -2.255038 6.509367 3.635957 48 1 0 -1.366249 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246170 4.793262 0.000000 5 N 5.441772 3.897751 5.612004 2.845492 0.000000 6 N 5.920292 5.198728 6.221770 3.090973 1.350321 7 N 7.628563 5.352443 5.672031 4.495803 2.192064 8 N 2.556261 5.270059 7.413335 2.768833 4.376030 9 N 9.350309 12.703091 13.162343 9.025008 10.171314 10 C 7.203525 5.864355 6.203835 4.066311 2.082285 11 C 6.599080 4.043483 5.260676 3.805937 1.346386 12 C 4.088021 3.017386 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499595 14 C 2.847954 3.007959 5.879388 2.439124 3.847642 15 C 3.716402 3.810749 5.599404 2.959280 5.057252 16 C 1.738193 4.230794 7.163820 2.935760 4.262560 17 C 1.715142 6.339952 9.530212 4.984419 5.918968 18 C 2.543650 6.355799 8.782933 4.081289 5.337506 19 C 8.190297 11.585777 12.261011 7.989886 9.170518 20 C 3.983503 7.641124 9.482820 4.759616 6.048892 21 C 4.700518 8.731540 10.839023 6.081968 7.041954 22 C 6.074956 9.958217 11.636900 6.969671 7.953084 23 C 6.765799 10.227044 11.220429 6.775631 8.001842 24 C 6.297189 9.318515 9.916065 5.618726 7.141996 25 C 4.981781 7.998138 8.977050 4.480369 6.117900 26 C 5.265522 2.375786 3.626384 2.357951 3.023884 27 C 6.424482 3.625302 2.348207 2.647751 3.667833 28 C 7.594248 4.079387 1.343648 4.033501 4.688274 29 C 7.840136 3.617692 2.351920 4.946946 5.164055 30 C 6.926087 2.344009 3.609401 4.797782 4.726206 31 C 5.605756 1.355196 4.068102 3.686299 3.693434 32 H 7.985910 6.939499 6.856003 4.792243 3.124365 33 H 6.789734 3.441025 5.053302 4.292495 2.136650 34 H 4.112715 4.783497 5.739077 0.977009 3.225537 35 H 2.843150 2.290316 6.229222 3.356639 4.118170 36 H 2.449579 7.250172 10.609901 6.048351 6.842615 37 H 4.424840 8.740810 11.367628 6.583229 7.290753 38 H 6.772131 10.820228 12.685220 7.990772 8.800903 39 H 7.122529 9.759219 9.755857 5.806805 7.471040 40 H 4.925249 7.378634 7.967738 3.632122 5.621614 41 H 6.562393 4.514240 2.590502 2.247860 3.777795 42 H 8.873688 4.505365 2.595797 5.991065 6.133613 43 H 7.366598 2.555098 4.509434 5.767361 5.456916 44 H 4.157018 2.315209 6.148268 3.360971 2.073202 45 H 3.491428 3.841737 6.773300 2.726980 2.042217 46 H 4.211114 4.652776 5.474003 2.623815 5.181775 47 H 3.465804 4.391637 6.574595 3.942368 5.961597 48 H 4.611162 3.471378 4.882542 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434663 6.429291 0.000000 9 N 9.178102 11.261185 7.633483 0.000000 10 C 1.321678 1.358174 5.728714 9.946149 0.000000 11 C 2.204004 1.321411 5.667086 11.340687 2.086281 12 C 2.432036 3.602658 3.376790 10.053722 3.471244 13 C 3.301930 4.417507 2.973569 10.018735 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741651 6.939654 3.172839 10.364799 6.787841 16 C 4.703153 6.428539 1.304543 8.894709 5.976569 17 C 6.014607 8.032210 2.306601 7.760988 7.330994 18 C 5.229351 7.360742 1.378566 6.863255 6.534630 19 C 8.242627 10.384661 6.487646 1.162970 9.095906 20 C 5.618667 7.859355 2.462813 5.393771 6.839229 21 C 6.527144 8.782903 3.732501 4.832395 7.702842 22 C 7.254034 9.505582 4.877742 3.510052 8.320561 23 C 7.185708 9.394252 5.090325 2.592351 8.158692 24 C 6.367278 8.532866 4.251915 3.511815 7.342893 25 C 5.532806 7.727684 2.870872 4.834555 6.643194 26 C 4.040205 4.387073 4.430799 11.355585 4.673308 27 C 4.418575 4.497355 5.187962 11.523994 4.802060 28 C 5.508291 5.082048 6.537530 12.838386 5.656891 29 C 6.200715 5.544835 7.212199 13.928795 6.332893 30 C 5.937974 5.451311 6.692971 13.799929 6.235287 31 C 4.926507 4.892770 5.367634 12.579615 5.455444 32 H 2.100652 2.150704 6.345855 9.643981 1.081798 33 H 3.232811 2.148434 6.164840 12.287118 3.146260 34 H 3.236933 5.018473 1.923271 8.170297 4.374835 35 H 5.085782 6.138595 3.322419 10.949544 6.146256 36 H 6.883039 8.920797 3.350368 7.716594 8.183143 37 H 6.890725 9.102521 4.073077 5.635881 8.091145 38 H 8.082449 10.314787 5.836246 3.491381 9.116788 39 H 6.632128 8.682486 4.892001 3.495051 7.487245 40 H 5.126889 7.214453 2.524153 5.648954 6.214575 41 H 4.205604 4.556743 4.930913 10.716229 4.600308 42 H 7.149744 6.273189 8.285408 14.930590 7.160703 43 H 6.734066 6.123854 7.453804 14.712530 7.004696 44 H 3.259351 3.960018 4.091305 10.986339 4.117526 45 H 2.515496 4.185657 2.765589 9.230687 3.745529 46 H 5.641776 6.968414 2.991348 9.638846 6.671274 47 H 6.638332 7.928672 3.469659 10.542124 7.746928 48 H 6.090841 6.953592 4.180230 11.327964 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211723 4.789065 4.819100 3.915589 4.673557 18 C 6.672466 4.387701 4.272788 3.671321 4.347500 19 C 10.377994 8.975819 8.934454 8.921990 9.263423 20 C 7.387300 5.369407 5.286382 4.934339 5.478751 21 C 8.374893 6.411887 6.531468 6.147078 6.769751 22 C 9.255037 7.492883 7.598793 7.345469 7.885334 23 C 9.259126 7.685860 7.634346 7.544826 7.934192 24 C 8.374621 6.841803 6.603045 6.599906 6.872074 25 C 7.397471 5.642483 5.347177 5.237729 5.561895 26 C 3.316204 2.517892 1.524982 2.537842 2.998739 27 C 3.735579 3.585939 2.534092 3.623081 3.665551 28 C 4.403948 4.727780 3.809470 4.770808 4.657945 29 C 4.715028 5.087901 4.353908 5.125970 5.096594 30 C 4.383783 4.399084 3.851565 4.424419 4.637559 31 C 3.688584 3.113800 2.564738 3.127534 3.617184 32 H 3.130946 4.457736 5.221271 6.632457 7.638488 33 H 1.081084 2.861278 3.589969 4.875661 5.919142 34 H 4.381106 2.658088 1.923804 2.480358 3.077307 35 H 4.916026 2.739053 2.169165 1.093557 2.154789 36 H 8.130257 5.747207 5.878398 4.951789 5.672671 37 H 8.615768 6.563352 6.822466 6.313259 7.047948 38 H 10.091274 8.353757 8.560450 8.276654 8.864354 39 H 8.625414 7.299636 6.944819 7.075911 7.213846 40 H 6.849663 5.155469 4.630776 4.613401 4.789708 41 H 4.018593 3.824973 2.724823 3.863039 3.818563 42 H 5.547997 6.136045 5.437770 6.176811 6.060453 43 H 5.032408 5.080071 4.700885 5.099366 5.350148 44 H 2.725435 1.091295 2.189206 2.816844 4.227859 45 H 3.301898 1.091380 2.177689 2.730022 4.176176 46 H 6.076316 4.224449 2.785716 2.169520 1.092367 47 H 6.848968 4.712429 3.515193 2.172167 1.093082 48 H 5.880677 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299709 6.767793 27 C 4.873462 7.239193 6.556107 10.533282 7.373757 28 C 6.128310 8.532101 7.909047 11.868544 8.753725 29 C 6.579229 8.992132 8.556430 12.919288 9.552187 30 C 5.874460 8.221717 7.968681 12.739382 9.100331 31 C 4.532893 6.859824 6.616177 11.498361 7.771877 32 H 6.759480 7.926069 7.041863 8.887209 7.135321 33 H 5.733874 7.630288 7.224155 11.294920 8.086364 34 H 2.436320 4.187179 3.172125 7.107404 3.783535 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890207 7.135931 6.276853 9.768504 6.907818 42 H 7.643536 10.058873 9.632882 13.936945 10.622504 43 H 6.519900 8.782622 8.670868 13.633832 9.877281 44 H 3.386210 5.145614 5.014312 9.892355 6.135852 45 H 2.552529 3.923288 3.538358 8.138918 4.486220 46 H 2.767250 4.799252 4.189991 8.574634 5.085819 47 H 2.690992 4.482875 4.394825 9.432152 5.580345 48 H 3.436271 5.707382 5.404081 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082599 9.038867 7.930659 6.719316 27 C 8.705471 9.614347 9.370985 8.149455 7.063856 28 C 10.088791 10.997931 10.730243 9.486773 8.425432 29 C 10.851021 11.859846 11.718471 10.529492 9.386773 30 C 10.333761 11.442485 11.463918 10.369443 9.137862 31 C 8.979628 10.112093 10.194819 9.152683 7.889554 32 H 7.905859 8.355974 8.091711 7.332452 6.823974 33 H 9.102250 10.066489 10.126412 9.223687 8.166985 34 H 5.112894 6.007120 5.854245 4.737406 3.545488 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275410 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257019 9.051280 8.676764 7.403528 6.419221 42 H 11.928311 12.926137 12.755884 11.546299 10.425419 43 H 11.064422 12.225353 12.329758 11.281035 10.016775 44 H 7.100222 8.259281 8.573384 7.796336 6.559601 45 H 5.426199 6.528697 6.830058 6.111405 4.920028 46 H 6.442881 7.429727 7.308390 6.150479 4.920328 47 H 6.778484 7.934063 8.088429 7.122534 5.810877 48 H 7.832889 8.935627 8.935815 7.822520 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645109 5.637788 6.466806 7.232408 7.238883 33 H 3.156642 3.668888 4.082657 4.086057 3.621163 34 H 3.196446 3.611175 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000502 5.057350 4.104269 36 H 7.302354 8.315331 9.603057 10.032399 9.217267 37 H 8.342478 9.148851 10.519222 11.167782 10.526096 38 H 10.060719 10.638003 12.023842 12.856389 12.392937 39 H 8.154359 8.188488 9.471603 10.606726 10.588465 40 H 5.900467 6.128603 7.467399 8.477624 8.320642 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988569 4.928007 4.985130 4.051202 45 H 3.462575 4.491584 5.717453 6.140466 5.434908 46 H 3.324001 3.654300 4.734721 5.439766 5.222877 47 H 4.008388 4.727614 5.639645 5.960346 5.406273 48 H 2.666762 3.192209 3.928299 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495144 0.000000 33 H 3.120146 4.161997 0.000000 34 H 4.435995 5.005972 4.958757 0.000000 35 H 2.832796 7.123841 4.789507 3.483054 0.000000 36 H 7.857476 8.728027 8.554338 5.229407 5.206396 37 H 9.148616 8.359710 9.279012 5.640860 6.817415 38 H 11.046503 9.108875 10.906909 7.030403 8.943286 39 H 9.448899 7.389584 9.498281 5.025220 8.085039 40 H 7.131757 6.464425 7.579298 2.761438 5.629922 41 H 3.369445 5.293468 4.221915 3.170550 4.522595 42 H 3.390731 8.017027 4.853254 6.933336 6.064454 43 H 2.136240 8.028693 4.130993 6.557886 4.576310 44 H 2.806428 5.154480 2.687423 3.641695 2.564508 45 H 4.106440 4.594273 3.791854 2.555326 3.019872 46 H 4.248285 7.414981 6.252142 2.655724 3.062789 47 H 4.428778 8.594208 6.840482 3.887188 2.514403 48 H 3.065557 7.890612 5.742595 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212966 8.811208 10.096628 7.340884 5.439274 42 H 11.095207 12.250929 13.928000 11.582125 9.496004 43 H 9.728920 11.173583 13.144599 11.552265 9.241164 44 H 6.036943 7.111105 9.066894 8.311479 6.116853 45 H 4.829004 5.526252 7.347005 6.683722 4.608232 46 H 5.810311 6.879193 8.455290 6.376674 4.040567 47 H 5.373037 6.965497 8.863763 7.540655 5.153439 48 H 6.703479 8.112983 9.925169 8.087688 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985230 4.530365 0.000000 45 H 4.567431 7.199676 6.085399 1.772527 0.000000 46 H 3.495125 6.394541 6.057686 4.767555 4.406539 47 H 4.897052 6.874105 5.985673 4.912785 4.822191 48 H 3.556634 5.132397 4.544120 4.416969 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297527 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583012774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000005 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2960 2800. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2689 48. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000049 -0.000000034 -0.000000325 2 9 0.000000193 0.000000550 0.000000353 3 9 0.000000251 0.000000885 0.000000201 4 8 0.000000182 0.000000101 -0.000000043 5 7 0.000000040 -0.000000107 0.000000468 6 7 0.000000039 0.000000114 0.000000437 7 7 0.000000499 0.000000028 0.000001035 8 7 -0.000000169 -0.000000071 -0.000000218 9 7 -0.000000470 -0.000001254 -0.000000696 10 6 0.000000262 -0.000000106 0.000000634 11 6 0.000000157 0.000000051 0.000000726 12 6 -0.000000056 0.000000018 0.000000356 13 6 -0.000000077 0.000000371 -0.000000022 14 6 0.000000019 0.000000352 -0.000000125 15 6 0.000000087 0.000000367 -0.000000289 16 6 0.000000032 -0.000000107 -0.000000119 17 6 -0.000000156 -0.000000389 -0.000000184 18 6 -0.000000115 -0.000000317 -0.000000515 19 6 -0.000000209 -0.000001250 -0.000000402 20 6 -0.000000167 -0.000000611 -0.000000343 21 6 -0.000000278 -0.000000798 -0.000000348 22 6 -0.000000385 -0.000000934 -0.000000437 23 6 -0.000000354 -0.000000905 -0.000000607 24 6 -0.000000241 -0.000000716 -0.000000557 25 6 -0.000000215 -0.000000496 -0.000000429 26 6 0.000000051 0.000000495 0.000000256 27 6 0.000000127 0.000000619 0.000000176 28 6 0.000000212 0.000000793 0.000000317 29 6 0.000000247 0.000000966 0.000000351 30 6 0.000000315 0.000000865 0.000000300 31 6 0.000000273 0.000000615 0.000000398 32 1 0.000000056 -0.000000249 0.000000695 33 1 0.000000160 0.000000351 0.000000610 34 1 -0.000000008 -0.000000054 0.000000046 35 1 0.000000004 0.000000325 -0.000000028 36 1 -0.000000180 -0.000000482 -0.000000382 37 1 -0.000000246 -0.000000834 -0.000000352 38 1 -0.000000338 -0.000001172 -0.000000463 39 1 -0.000000253 -0.000000684 -0.000000532 40 1 -0.000000175 -0.000000345 -0.000000407 41 1 0.000000150 0.000000453 0.000000064 42 1 0.000000317 0.000001128 0.000000418 43 1 0.000000303 0.000000977 0.000000456 44 1 0.000000128 0.000000214 0.000000364 45 1 0.000000063 -0.000000178 0.000000231 46 1 -0.000000056 0.000000358 -0.000000399 47 1 -0.000000036 0.000000454 -0.000000429 48 1 0.000000069 0.000000642 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000055 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= 3.18D-11 DEPred=-1.57D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.46560872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 -0.00000 0.00000 0.00000 0.00000 3.11693 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00001 0.00001 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D11 -3.13483 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14115 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 -0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 0.00000 0.00000 0.00000 0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.586371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977253 6.694373 2 9 0 -2.005379 10.811604 2.790461 3 9 0 2.380428 9.362863 -0.051220 4 8 0 1.084753 8.431537 4.468650 5 7 0 1.112905 11.207000 5.095358 6 7 0 2.111507 10.935109 5.962673 7 7 0 2.702805 12.624613 4.577926 8 7 0 -0.487056 7.380680 6.491406 9 7 0 3.763379 4.203120 11.978389 10 6 0 3.037973 11.809902 5.611629 11 6 0 1.483574 12.211742 4.279360 12 6 0 -0.111183 10.438718 5.109420 13 6 0 -0.054422 9.196624 4.176823 14 6 0 -1.350910 8.340590 4.375885 15 6 0 -1.363108 7.114367 3.453561 16 6 0 -1.472200 7.893356 5.806944 17 6 0 -2.182723 7.278569 8.051757 18 6 0 -0.862545 7.032628 7.771372 19 6 0 2.980402 4.686037 11.266884 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109182 6.369120 10.064293 22 6 0 0.820816 5.793652 10.914434 23 6 0 2.016789 5.278595 10.393124 24 6 0 2.266422 5.349687 9.015729 25 6 0 1.326844 5.924530 8.174053 26 6 0 0.065207 9.648516 2.725255 27 6 0 1.182086 9.293446 1.967005 28 6 0 1.293241 9.720935 0.652485 29 6 0 0.324967 10.502235 0.040647 30 6 0 -0.793888 10.863893 0.784486 31 6 0 -0.902682 10.436142 2.097900 32 1 0 3.987955 11.865135 6.126186 33 1 0 0.841909 12.607206 3.504365 34 1 0 0.914041 7.995910 5.326341 35 1 0 -2.211648 8.972414 4.139676 36 1 0 -2.732897 7.070636 8.958193 37 1 0 -1.018903 6.784561 10.485369 38 1 0 0.632234 5.747680 11.981603 39 1 0 3.191813 4.952197 8.612742 40 1 0 1.515708 5.973326 7.107553 41 1 0 1.958474 8.684680 2.413069 42 1 0 0.446201 10.817707 -0.989491 43 1 0 -1.583711 11.472966 0.358728 44 1 0 -0.939517 11.090532 4.826706 45 1 0 -0.259685 10.114540 6.140907 46 1 0 -0.479550 6.497711 3.633357 47 1 0 -2.255036 6.509368 3.635958 48 1 0 -1.366246 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246169 4.793263 0.000000 5 N 5.441761 3.897766 5.612015 2.845478 0.000000 6 N 5.920255 5.198743 6.221831 3.090987 1.350321 7 N 7.628554 5.352479 5.672031 4.495768 2.192064 8 N 2.556261 5.270060 7.413330 2.768830 4.376019 9 N 9.350310 12.703096 13.162333 9.025005 10.171306 10 C 7.203496 5.864382 6.203888 4.066303 2.082285 11 C 6.599084 4.043513 5.260645 3.805896 1.346386 12 C 4.088018 3.017382 5.830763 2.422731 1.445284 13 C 4.036466 2.887282 4.881852 1.402940 2.499593 14 C 2.847954 3.007958 5.879387 2.439125 3.847640 15 C 3.716404 3.810746 5.599401 2.959284 5.057250 16 C 1.738193 4.230794 7.163817 2.935758 4.262553 17 C 1.715143 6.339954 9.530208 4.984414 5.918955 18 C 2.543650 6.355800 8.782927 4.081284 5.337493 19 C 8.190297 11.585781 12.261001 7.989883 9.170509 20 C 3.983503 7.641127 9.482813 4.759612 6.048880 21 C 4.700520 8.731544 10.839015 6.081962 7.041938 22 C 6.074957 9.958220 11.636891 6.969665 7.953068 23 C 6.765799 10.227048 11.220419 6.775627 8.001832 24 C 6.297189 9.318518 9.916055 5.618725 7.141990 25 C 4.981781 7.998141 8.977043 4.480368 6.117893 26 C 5.265520 2.375785 3.626384 2.357952 3.023893 27 C 6.424480 3.625302 2.348207 2.647752 3.667841 28 C 7.594247 4.079387 1.343648 4.033501 4.688286 29 C 7.840135 3.617692 2.351920 4.946946 5.164072 30 C 6.926088 2.344010 3.609401 4.797782 4.726224 31 C 5.605756 1.355196 4.068102 3.686298 3.693449 32 H 7.985869 6.939527 6.856082 4.792244 3.124366 33 H 6.789758 3.441059 5.053215 4.292438 2.136650 34 H 4.112710 4.783496 5.739078 0.977009 3.225523 35 H 2.843150 2.290316 6.229223 3.356640 4.118174 36 H 2.449580 7.250175 10.609897 6.048346 6.842601 37 H 4.424843 8.740813 11.367620 6.583221 7.290733 38 H 6.772132 10.820232 12.685210 7.990765 8.800886 39 H 7.122528 9.759222 9.755847 5.806807 7.471038 40 H 4.925247 7.378636 7.967731 3.632125 5.621612 41 H 6.562391 4.514240 2.590502 2.247862 3.777798 42 H 8.873688 4.505365 2.595797 5.991065 6.133631 43 H 7.366599 2.555099 4.509434 5.767361 5.456935 44 H 4.157036 2.315201 6.148255 3.360971 2.073204 45 H 3.491412 3.841723 6.773305 2.726987 2.042216 46 H 4.211114 4.652774 5.474001 2.623822 5.181772 47 H 3.465807 4.391632 6.574591 3.942372 5.961595 48 H 4.611164 3.471374 4.882538 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434643 6.429265 0.000000 9 N 9.178082 11.261138 7.633483 0.000000 10 C 1.321678 1.358174 5.728685 9.946103 0.000000 11 C 2.204004 1.321411 5.667071 11.340660 2.086282 12 C 2.432036 3.602660 3.376797 10.053738 3.471245 13 C 3.301944 4.417499 2.973570 10.018738 4.295438 14 C 4.608445 5.901380 2.478528 10.053491 5.729353 15 C 5.741660 6.939644 3.172836 10.364792 6.787843 16 C 4.703134 6.428526 1.304543 8.894709 5.976548 17 C 6.014563 8.032190 2.306601 7.760989 7.330952 18 C 5.229315 7.360714 1.378566 6.863256 6.534590 19 C 8.242605 10.384614 6.487647 1.162970 9.095860 20 C 5.618633 7.859319 2.462813 5.393771 6.839184 21 C 6.527098 8.782863 3.732501 4.832395 7.702785 22 C 7.253992 9.505538 4.877742 3.510052 8.320504 23 C 7.185682 9.394207 5.090325 2.592351 8.158644 24 C 6.367267 8.532824 4.251915 3.511816 7.342858 25 C 5.532793 7.727646 2.870872 4.834555 6.643160 26 C 4.040240 4.387080 4.430797 11.355584 4.673337 27 C 4.418624 4.497351 5.187958 11.523988 4.802098 28 C 5.508346 5.082057 6.537526 12.838379 5.656941 29 C 6.200765 5.544863 7.212196 13.928791 6.332948 30 C 5.938014 5.451347 6.692970 13.799929 6.235335 31 C 4.926538 4.892798 5.367633 12.579616 5.455481 32 H 2.100652 2.150704 6.345821 9.643919 1.081798 33 H 3.232811 2.148435 6.164830 12.287096 3.146260 34 H 3.236933 5.018436 1.923267 8.170295 4.374816 35 H 5.085781 6.138605 3.322419 10.949545 6.146259 36 H 6.882990 8.920777 3.350368 7.716595 8.183096 37 H 6.890667 9.102483 4.073077 5.635882 8.091083 38 H 8.082400 10.314742 5.836246 3.491381 9.116725 39 H 6.632131 8.682445 4.892001 3.495051 7.487220 40 H 5.126892 7.214419 2.524153 5.648955 6.214555 41 H 4.205655 4.556722 4.930908 10.716221 4.600339 42 H 7.149798 6.273221 8.285405 14.930584 7.160763 43 H 6.734102 6.123900 7.453804 14.712530 7.004746 44 H 3.259344 3.960026 4.091325 10.986366 4.117526 45 H 2.515483 4.185657 2.765599 9.230716 3.745522 46 H 5.641790 6.968396 2.991343 9.638836 6.671275 47 H 6.638334 7.928664 3.469657 10.542118 7.746927 48 H 6.090858 6.953588 4.180226 11.327955 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673558 18 C 6.672454 4.387707 4.272788 3.671321 4.347497 19 C 10.377968 8.975834 8.934456 8.921989 9.263416 20 C 7.387282 5.369417 5.286383 4.934339 5.478747 21 C 8.374876 6.411895 6.531468 6.147078 6.769748 22 C 9.255017 7.492893 7.598793 7.345469 7.885330 23 C 9.259101 7.685874 7.634347 7.544825 7.934185 24 C 8.374595 6.841819 6.603048 6.599905 6.872066 25 C 7.397448 5.642498 5.347180 5.237728 5.561888 26 C 3.316193 2.517891 1.524981 2.537841 2.998737 27 C 3.735550 3.585940 2.534092 3.623080 3.665549 28 C 4.403927 4.727779 3.809470 4.770807 4.657941 29 C 4.715026 5.087899 4.353907 5.125969 5.096590 30 C 4.383797 4.399081 3.851564 4.424418 4.637555 31 C 3.688597 3.113797 2.564737 3.127533 3.617181 32 H 3.130947 4.457736 5.221281 6.632455 7.638495 33 H 1.081084 2.861281 3.589941 4.875655 5.919118 34 H 4.381071 2.658091 1.923805 2.480358 3.077308 35 H 4.916038 2.739052 2.169165 1.093557 2.154789 36 H 8.130257 5.747209 5.878397 4.951789 5.672672 37 H 8.615755 6.563356 6.822464 6.313260 7.047947 38 H 10.091255 8.353766 8.560449 8.276653 8.864351 39 H 8.625386 7.299655 6.944824 7.075910 7.213836 40 H 6.849638 5.155486 4.630781 4.613399 4.789699 41 H 4.018550 3.824976 2.724824 3.863038 3.818561 42 H 5.547997 6.136043 5.437770 6.176809 6.060449 43 H 5.032434 5.080068 4.700884 5.099365 5.350144 44 H 2.725449 1.091295 2.189207 2.816854 4.227866 45 H 3.301904 1.091380 2.177689 2.730014 4.176172 46 H 6.076293 4.224452 2.785718 2.169520 1.092367 47 H 6.848959 4.712429 3.515193 2.172167 1.093082 48 H 5.880664 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161024 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767792 27 C 4.873460 7.239190 6.556103 10.533276 7.373752 28 C 6.128308 8.532099 7.909043 11.868537 8.753719 29 C 6.579228 8.992131 8.556428 12.919284 9.552183 30 C 5.874460 8.221717 7.968681 12.739381 9.100330 31 C 4.532893 6.859824 6.616177 11.498362 7.771877 32 H 6.759455 7.926013 7.041811 8.887147 7.135262 33 H 5.733877 7.630304 7.224155 11.294900 8.086356 34 H 2.436317 4.187173 3.172119 7.107402 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648818 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675819 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890204 7.135927 6.276848 9.768496 6.907812 42 H 7.643534 10.058872 9.632879 13.936940 10.622501 43 H 6.519900 8.782624 8.670869 13.633833 9.877282 44 H 3.386229 5.145636 5.014335 9.892381 6.135877 45 H 2.552524 3.923283 3.538366 8.138946 4.486238 46 H 2.767248 4.799250 4.189986 8.574623 5.085812 47 H 2.690992 4.482876 4.394824 9.432146 5.580342 48 H 3.436270 5.707383 5.404079 10.242596 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082597 9.038866 7.930658 6.719315 27 C 8.705465 9.614341 9.370979 8.149450 7.063851 28 C 10.088785 10.997924 10.730236 9.486767 8.425426 29 C 10.851018 11.859842 11.718467 10.529487 9.386769 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979628 10.112093 10.194820 9.152683 7.889554 32 H 7.905782 8.355896 8.091647 7.332407 6.823932 33 H 9.102249 10.066483 10.126395 9.223662 8.166964 34 H 5.112887 6.007114 5.854242 4.737406 3.545488 35 H 6.804307 8.074510 8.404142 7.546732 6.171444 36 H 2.932485 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257011 9.051271 8.676756 7.403521 6.419215 42 H 11.928307 12.926132 12.755879 11.546293 10.425414 43 H 11.064423 12.225354 12.329758 11.281034 10.016775 44 H 7.100246 8.259306 8.573410 7.796361 6.559626 45 H 5.426212 6.528714 6.830084 6.111435 4.920055 46 H 6.442875 7.429719 7.308379 6.150467 4.920317 47 H 6.778484 7.934061 8.088423 7.122526 5.810870 48 H 7.832886 8.935622 8.935807 7.822510 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645147 5.637843 6.466876 7.232480 7.238941 33 H 3.156600 3.668814 4.082582 4.086009 3.621148 34 H 3.196447 3.611175 4.996442 5.879390 5.636559 35 H 2.764375 4.042399 5.000503 5.057351 4.104270 36 H 7.302353 8.315328 9.603055 10.032399 9.217268 37 H 8.342475 9.148845 10.519216 11.167779 10.526096 38 H 10.060716 10.637996 12.023835 12.856385 12.392937 39 H 8.154359 8.188484 9.471596 10.606721 10.588463 40 H 5.900467 6.128600 7.467394 8.477620 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739522 3.988559 4.927995 4.985115 4.051187 45 H 3.462573 4.491587 5.717455 6.140464 5.434901 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406268 48 H 2.666758 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495186 0.000000 33 H 3.120138 4.161998 0.000000 34 H 4.435994 5.005957 4.958714 0.000000 35 H 2.832797 7.123843 4.789524 3.483054 0.000000 36 H 7.857476 8.727963 8.554360 5.229401 5.206397 37 H 9.148617 8.359625 9.279021 5.640851 6.817416 38 H 11.046503 9.108788 10.906907 7.030396 8.943288 39 H 9.448900 7.389554 9.498248 5.025223 8.085040 40 H 7.131757 6.464403 7.579270 2.761443 5.629921 41 H 3.369445 5.293518 4.221830 3.170551 4.522596 42 H 3.390731 8.017106 4.853208 6.933336 6.064455 43 H 2.136241 8.028751 4.131001 6.557886 4.576312 44 H 2.806416 5.154478 2.687446 3.641702 2.564518 45 H 4.106432 4.594262 3.791866 2.555337 3.019858 46 H 4.248283 7.414988 6.252105 2.655728 3.062789 47 H 4.428774 8.594208 6.840468 3.887190 2.514400 48 H 3.065552 7.890631 5.742566 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212961 8.811200 10.096619 7.340878 5.439270 42 H 11.095207 12.250926 13.927996 11.582119 9.495999 43 H 9.728922 11.173585 13.144601 11.552264 9.241162 44 H 6.036965 7.111128 9.066919 8.311505 6.116877 45 H 4.828998 5.526257 7.347021 6.683756 4.608262 46 H 5.810309 6.879189 8.455284 6.376660 4.040554 47 H 5.373039 6.965499 8.863762 7.540645 5.153428 48 H 6.703480 8.112982 9.925165 8.087677 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985215 4.530350 0.000000 45 H 4.567440 7.199673 6.085389 1.772528 0.000000 46 H 3.495125 6.394538 6.057684 4.767563 4.406541 47 H 4.897050 6.874100 5.985667 4.912792 4.822184 48 H 3.556631 5.132391 4.544115 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587415814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000007 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2079 978. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000087 -0.000000136 -0.000000115 2 9 0.000000162 0.000000603 0.000000263 3 9 0.000000211 0.000000896 0.000000248 4 8 -0.000000117 0.000000200 0.000000033 5 7 0.000000228 0.000000201 0.000000506 6 7 0.000000137 -0.000000477 0.000000560 7 7 -0.000000117 0.000000083 0.000000570 8 7 -0.000000003 -0.000000239 -0.000000246 9 7 -0.000000357 -0.000001330 -0.000000581 10 6 -0.000000022 -0.000000164 0.000000730 11 6 0.000000238 0.000000279 0.000000660 12 6 0.000000230 0.000000146 0.000000320 13 6 0.000000209 0.000000136 0.000000229 14 6 0.000000035 0.000000166 -0.000000055 15 6 -0.000000060 0.000000476 -0.000000328 16 6 -0.000000113 0.000000139 -0.000000231 17 6 -0.000000131 -0.000000321 -0.000000432 18 6 -0.000000171 -0.000000386 -0.000000104 19 6 -0.000000528 -0.000001025 -0.000000758 20 6 -0.000000240 -0.000000512 -0.000000409 21 6 -0.000000238 -0.000000791 -0.000000446 22 6 -0.000000244 -0.000001030 -0.000000488 23 6 -0.000000268 -0.000000976 -0.000000426 24 6 -0.000000276 -0.000000701 -0.000000426 25 6 -0.000000200 -0.000000542 -0.000000418 26 6 0.000000270 0.000000481 0.000000137 27 6 0.000000184 0.000000542 0.000000164 28 6 0.000000240 0.000000823 0.000000170 29 6 0.000000302 0.000000948 0.000000358 30 6 0.000000216 0.000000881 0.000000441 31 6 0.000000147 0.000000683 0.000000167 32 1 0.000000176 -0.000000293 0.000000751 33 1 0.000000321 0.000000293 0.000000867 34 1 -0.000000023 0.000000043 -0.000000184 35 1 0.000000132 0.000000339 0.000000012 36 1 -0.000000194 -0.000000497 -0.000000354 37 1 -0.000000259 -0.000000829 -0.000000359 38 1 -0.000000363 -0.000001156 -0.000000494 39 1 -0.000000270 -0.000000665 -0.000000524 40 1 -0.000000155 -0.000000334 -0.000000408 41 1 0.000000089 0.000000483 0.000000115 42 1 0.000000339 0.000001139 0.000000403 43 1 0.000000311 0.000000984 0.000000446 44 1 0.000000149 0.000000110 0.000000460 45 1 0.000000027 -0.000000008 0.000000290 46 1 0.000000021 0.000000355 -0.000000375 47 1 0.000000002 0.000000406 -0.000000471 48 1 0.000000060 0.000000578 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001330 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000060 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= -1.23D-11 DEPred=-1.59D-11 R= 7.74D-01 Trust test= 7.74D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.19867905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.727545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977246 6.694370 2 9 0 -2.005369 10.811612 2.790470 3 9 0 2.380432 9.362865 -0.051218 4 8 0 1.084754 8.431520 4.468645 5 7 0 1.112912 11.206998 5.095348 6 7 0 2.111550 10.935089 5.962615 7 7 0 2.702774 12.624649 4.577904 8 7 0 -0.487057 7.380674 6.491408 9 7 0 3.763370 4.203127 11.978404 10 6 0 3.037991 11.809905 5.611566 11 6 0 1.483537 12.211774 4.279371 12 6 0 -0.111168 10.438705 5.109430 13 6 0 -0.054416 9.196616 4.176826 14 6 0 -1.350908 8.340587 4.375886 15 6 0 -1.363110 7.114365 3.453560 16 6 0 -1.472200 7.893351 5.806945 17 6 0 -2.182728 7.278562 8.051756 18 6 0 -0.862549 7.032622 7.771373 19 6 0 2.980394 4.686041 11.266896 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109193 6.369111 10.064295 22 6 0 0.820804 5.793646 10.914439 23 6 0 2.016782 5.278596 10.393134 24 6 0 2.266420 5.349692 9.015740 25 6 0 1.326843 5.924532 8.174061 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182090 9.293444 1.967007 28 6 0 1.293247 9.720938 0.652488 29 6 0 0.324975 10.502244 0.040654 30 6 0 -0.793879 10.863902 0.784495 31 6 0 -0.902673 10.436146 2.097907 32 1 0 3.987993 11.865131 6.126088 33 1 0 0.841837 12.607257 3.504415 34 1 0 0.914044 7.995894 5.326336 35 1 0 -2.211643 8.972415 4.139678 36 1 0 -2.732904 7.070628 8.958190 37 1 0 -1.018918 6.784546 10.485368 38 1 0 0.632217 5.747671 11.981607 39 1 0 3.191815 4.952208 8.612756 40 1 0 1.515712 5.973331 7.107562 41 1 0 1.958476 8.684673 2.413069 42 1 0 0.446209 10.817720 -0.989482 43 1 0 -1.583700 11.472980 0.358740 44 1 0 -0.939512 11.090513 4.826733 45 1 0 -0.259652 10.114521 6.140918 46 1 0 -0.479554 6.497708 3.633353 47 1 0 -2.255039 6.509368 3.635957 48 1 0 -1.366250 7.421432 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246171 4.793261 0.000000 5 N 5.441773 3.897751 5.612003 2.845492 0.000000 6 N 5.920294 5.198728 6.221766 3.090973 1.350321 7 N 7.628565 5.352442 5.672028 4.495804 2.192064 8 N 2.556261 5.270060 7.413335 2.768833 4.376030 9 N 9.350309 12.703091 13.162341 9.025008 10.171312 10 C 7.203528 5.864354 6.203831 4.066311 2.082285 11 C 6.599081 4.043482 5.260675 3.805939 1.346386 12 C 4.088022 3.017388 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499595 14 C 2.847954 3.007960 5.879388 2.439124 3.847642 15 C 3.716402 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230795 7.163820 2.935760 4.262561 17 C 1.715142 6.339954 9.530212 4.984419 5.918969 18 C 2.543650 6.355800 8.782932 4.081289 5.337506 19 C 8.190297 11.585777 12.261009 7.989886 9.170517 20 C 3.983503 7.641126 9.482818 4.759616 6.048892 21 C 4.700518 8.731542 10.839022 6.081968 7.041955 22 C 6.074956 9.958218 11.636899 6.969671 7.953083 23 C 6.765799 10.227045 11.220427 6.775631 8.001841 24 C 6.297189 9.318515 9.916062 5.618725 7.141995 25 C 4.981781 7.998139 8.977049 4.480369 6.117899 26 C 5.265522 2.375786 3.626384 2.357951 3.023883 27 C 6.424483 3.625303 2.348207 2.647750 3.667832 28 C 7.594249 4.079387 1.343648 4.033500 4.688273 29 C 7.840137 3.617692 2.351920 4.946945 5.164054 30 C 6.926089 2.344009 3.609401 4.797781 4.726206 31 C 5.605757 1.355196 4.068102 3.686298 3.693433 32 H 7.985912 6.939498 6.855998 4.792243 3.124365 33 H 6.789734 3.441023 5.053304 4.292496 2.136650 34 H 4.112716 4.783498 5.739076 0.977009 3.225538 35 H 2.843150 2.290317 6.229223 3.356639 4.118171 36 H 2.449579 7.250174 10.609900 6.048351 6.842617 37 H 4.424840 8.740811 11.367627 6.583229 7.290754 38 H 6.772131 10.820229 12.685219 7.990772 8.800903 39 H 7.122529 9.759219 9.755854 5.806804 7.471038 40 H 4.925249 7.378635 7.967736 3.632121 5.621612 41 H 6.562393 4.514240 2.590502 2.247859 3.777794 42 H 8.873689 4.505365 2.595797 5.991064 6.133612 43 H 7.366600 2.555098 4.509434 5.767361 5.456915 44 H 4.157018 2.315211 6.148269 3.360971 2.073202 45 H 3.491430 3.841739 6.773299 2.726979 2.042217 46 H 4.211113 4.652776 5.474003 2.623815 5.181775 47 H 3.465803 4.391638 6.574595 3.942367 5.961598 48 H 4.611161 3.471378 4.882543 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434664 6.429292 0.000000 9 N 9.178100 11.261185 7.633483 0.000000 10 C 1.321678 1.358174 5.728715 9.946148 0.000000 11 C 2.204004 1.321411 5.667087 11.340686 2.086281 12 C 2.432036 3.602658 3.376789 10.053720 3.471244 13 C 3.301930 4.417507 2.973569 10.018734 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741651 6.939654 3.172840 10.364800 6.787841 16 C 4.703155 6.428540 1.304543 8.894709 5.976570 17 C 6.014609 8.032212 2.306601 7.760989 7.330996 18 C 5.229352 7.360743 1.378566 6.863255 6.534632 19 C 8.242626 10.384661 6.487646 1.162970 9.095906 20 C 5.618668 7.859356 2.462813 5.393771 6.839230 21 C 6.527146 8.782904 3.732501 4.832395 7.702844 22 C 7.254035 9.505583 4.877742 3.510052 8.320562 23 C 7.185707 9.394252 5.090325 2.592351 8.158692 24 C 6.367277 8.532865 4.251915 3.511815 7.342893 25 C 5.532805 7.727683 2.870872 4.834555 6.643193 26 C 4.040204 4.387072 4.430799 11.355584 4.673306 27 C 4.418572 4.497353 5.187961 11.523992 4.802058 28 C 5.508288 5.082046 6.537530 12.838384 5.656887 29 C 6.200712 5.544832 7.212199 13.928794 6.332890 30 C 5.937972 5.451308 6.692972 13.799929 6.235284 31 C 4.926506 4.892768 5.367634 12.579615 5.455443 32 H 2.100652 2.150704 6.345856 9.643980 1.081798 33 H 3.232811 2.148434 6.164840 12.287117 3.146260 34 H 3.236934 5.018474 1.923271 8.170296 4.374836 35 H 5.085783 6.138595 3.322419 10.949544 6.146256 36 H 6.883042 8.920799 3.350368 7.716594 8.183145 37 H 6.890727 9.102523 4.073077 5.635881 8.091148 38 H 8.082450 10.314788 5.836246 3.491381 9.116790 39 H 6.632125 8.682485 4.892001 3.495051 7.487243 40 H 5.126886 7.214452 2.524153 5.648954 6.214574 41 H 4.205602 4.556742 4.930912 10.716227 4.600306 42 H 7.149741 6.273186 8.285408 14.930588 7.160699 43 H 6.734064 6.123851 7.453805 14.712529 7.004694 44 H 3.259351 3.960017 4.091303 10.986336 4.117526 45 H 2.515496 4.185656 2.765588 9.230684 3.745529 46 H 5.641776 6.968414 2.991349 9.638847 6.671274 47 H 6.638332 7.928672 3.469659 10.542126 7.746928 48 H 6.090840 6.953592 4.180230 11.327964 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386295 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673557 18 C 6.672467 4.387700 4.272788 3.671321 4.347500 19 C 10.377993 8.975817 8.934453 8.921990 9.263424 20 C 7.387299 5.369405 5.286381 4.934339 5.478752 21 C 8.374893 6.411886 6.531468 6.147078 6.769752 22 C 9.255037 7.492882 7.598793 7.345469 7.885335 23 C 9.259125 7.685859 7.634345 7.544826 7.934193 24 C 8.374620 6.841801 6.603044 6.599906 6.872075 25 C 7.397470 5.642481 5.347176 5.237729 5.561896 26 C 3.316204 2.517892 1.524982 2.537842 2.998740 27 C 3.735578 3.585939 2.534092 3.623081 3.665552 28 C 4.403948 4.727780 3.809470 4.770808 4.657945 29 C 4.715027 5.087902 4.353908 5.125971 5.096594 30 C 4.383782 4.399085 3.851566 4.424420 4.637559 31 C 3.688582 3.113801 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221271 6.632457 7.638488 33 H 1.081084 2.861278 3.589969 4.875661 5.919141 34 H 4.381107 2.658088 1.923804 2.480358 3.077307 35 H 4.916026 2.739054 2.169165 1.093557 2.154789 36 H 8.130258 5.747207 5.878398 4.951789 5.672671 37 H 8.615769 6.563352 6.822466 6.313260 7.047948 38 H 10.091274 8.353756 8.560450 8.276654 8.864355 39 H 8.625412 7.299633 6.944818 7.075911 7.213847 40 H 6.849662 5.155466 4.630775 4.613400 4.789709 41 H 4.018593 3.824973 2.724822 3.863038 3.818563 42 H 5.547995 6.136046 5.437770 6.176811 6.060454 43 H 5.032406 5.080072 4.700886 5.099367 5.350149 44 H 2.725435 1.091295 2.189206 2.816843 4.227859 45 H 3.301898 1.091380 2.177689 2.730023 4.176177 46 H 6.076316 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880677 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299708 6.767793 27 C 4.873462 7.239193 6.556106 10.533280 7.373756 28 C 6.128310 8.532101 7.909047 11.868543 8.753724 29 C 6.579230 8.992132 8.556430 12.919287 9.552186 30 C 5.874461 8.221718 7.968682 12.739381 9.100331 31 C 4.532894 6.859825 6.616178 11.498360 7.771877 32 H 6.759482 7.926072 7.041865 8.887210 7.135322 33 H 5.733874 7.630288 7.224155 11.294919 8.086363 34 H 2.436321 4.187179 3.172126 7.107403 3.783535 35 H 2.119182 4.263136 4.332674 9.804463 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768502 6.907817 42 H 7.643536 10.058874 9.632882 13.936944 10.622504 43 H 6.519901 8.782623 8.670869 13.633832 9.877282 44 H 3.386210 5.145613 5.014311 9.892352 6.135850 45 H 2.552529 3.923288 3.538358 8.138916 4.486219 46 H 2.767250 4.799252 4.189992 8.574635 5.085820 47 H 2.690992 4.482874 4.394825 9.432153 5.580345 48 H 3.436271 5.707382 5.404082 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038867 7.930658 6.719315 27 C 8.705470 9.614346 9.370983 8.149453 7.063854 28 C 10.088790 10.997930 10.730241 9.486772 8.425431 29 C 10.851021 11.859846 11.718470 10.529490 9.386772 30 C 10.333762 11.442485 11.463917 10.369442 9.137862 31 C 8.979629 10.112093 10.194819 9.152682 7.889554 32 H 7.905861 8.355976 8.091712 7.332452 6.823974 33 H 9.102249 10.066489 10.126411 9.223686 8.166984 34 H 5.112894 6.007120 5.854245 4.737405 3.545487 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257018 9.051278 8.676762 7.403526 6.419219 42 H 11.928311 12.926136 12.755883 11.546297 10.425418 43 H 11.064423 12.225354 12.329758 11.281034 10.016775 44 H 7.100220 8.259279 8.573382 7.796333 6.559598 45 H 5.426198 6.528695 6.830056 6.111402 4.920025 46 H 6.442882 7.429728 7.308390 6.150480 4.920329 47 H 6.778485 7.934064 8.088430 7.122535 5.810878 48 H 7.832890 8.935627 8.935815 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645107 5.637785 6.466802 7.232404 7.238880 33 H 3.156642 3.668890 4.082658 4.086058 3.621162 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764374 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315331 9.603057 10.032400 9.217268 37 H 8.342478 9.148851 10.519221 11.167782 10.526097 38 H 10.060718 10.638002 12.023841 12.856388 12.392937 39 H 8.154358 8.188486 9.471601 10.606725 10.588464 40 H 5.900466 6.128602 7.467398 8.477623 8.320641 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739531 3.988570 4.928009 4.985132 4.051204 45 H 3.462575 4.491583 5.717452 6.140467 5.434909 46 H 3.324001 3.654300 4.734721 5.439766 5.222877 47 H 4.008389 4.727614 5.639645 5.960347 5.406274 48 H 2.666762 3.192210 3.928299 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495142 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435995 5.005973 4.958758 0.000000 35 H 2.832797 7.123841 4.789506 3.483055 0.000000 36 H 7.857477 8.728031 8.554337 5.229408 5.206396 37 H 9.148617 8.359714 9.279012 5.640861 6.817414 38 H 11.046503 9.108878 10.906908 7.030403 8.943286 39 H 9.448899 7.389582 9.498280 5.025219 8.085039 40 H 7.131757 6.464423 7.579297 2.761436 5.629922 41 H 3.369445 5.293465 4.221917 3.170549 4.522595 42 H 3.390731 8.017023 4.853254 6.933335 6.064455 43 H 2.136240 8.028690 4.130991 6.557886 4.576312 44 H 2.806430 5.154480 2.687422 3.641695 2.564508 45 H 4.106441 4.594273 3.791854 2.555325 3.019874 46 H 4.248285 7.414981 6.252143 2.655724 3.062789 47 H 4.428779 8.594208 6.840482 3.887188 2.514403 48 H 3.065557 7.890611 5.742595 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212965 8.811207 10.096627 7.340882 5.439272 42 H 11.095208 12.250930 13.927999 11.582123 9.496003 43 H 9.728921 11.173584 13.144600 11.552264 9.241163 44 H 6.036942 7.111104 9.066892 8.311476 6.116850 45 H 4.829004 5.526252 7.347004 6.683718 4.608229 46 H 5.810311 6.879193 8.455291 6.376675 4.040568 47 H 5.373037 6.965497 8.863764 7.540657 5.153440 48 H 6.703479 8.112983 9.925169 8.087689 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985232 4.530367 0.000000 45 H 4.567430 7.199676 6.085401 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767555 4.406539 47 H 4.897052 6.874106 5.985674 4.912785 4.822192 48 H 3.556634 5.132397 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583131896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000008 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2622 2503. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000049 -0.000000015 -0.000000324 2 9 0.000000249 0.000000517 0.000000395 3 9 0.000000265 0.000000878 0.000000189 4 8 0.000000202 0.000000070 0.000000004 5 7 0.000000022 -0.000000145 0.000000480 6 7 0.000000024 0.000000180 0.000000416 7 7 0.000000533 0.000000042 0.000001060 8 7 -0.000000175 -0.000000044 -0.000000210 9 7 -0.000000480 -0.000001254 -0.000000703 10 6 0.000000304 -0.000000124 0.000000627 11 6 0.000000143 0.000000033 0.000000744 12 6 -0.000000065 -0.000000005 0.000000311 13 6 -0.000000068 0.000000353 -0.000000024 14 6 0.000000040 0.000000370 -0.000000138 15 6 0.000000093 0.000000368 -0.000000296 16 6 0.000000047 -0.000000124 -0.000000115 17 6 -0.000000160 -0.000000390 -0.000000183 18 6 -0.000000114 -0.000000335 -0.000000526 19 6 -0.000000196 -0.000001249 -0.000000392 20 6 -0.000000161 -0.000000612 -0.000000337 21 6 -0.000000271 -0.000000798 -0.000000351 22 6 -0.000000378 -0.000000936 -0.000000444 23 6 -0.000000365 -0.000000903 -0.000000607 24 6 -0.000000247 -0.000000713 -0.000000556 25 6 -0.000000214 -0.000000498 -0.000000424 26 6 -0.000000011 0.000000518 0.000000236 27 6 0.000000141 0.000000624 0.000000161 28 6 0.000000204 0.000000793 0.000000339 29 6 0.000000255 0.000000971 0.000000329 30 6 0.000000320 0.000000863 0.000000301 31 6 0.000000237 0.000000599 0.000000449 32 1 0.000000054 -0.000000241 0.000000693 33 1 0.000000159 0.000000356 0.000000608 34 1 -0.000000017 -0.000000038 0.000000051 35 1 -0.000000008 0.000000350 -0.000000046 36 1 -0.000000180 -0.000000485 -0.000000380 37 1 -0.000000250 -0.000000833 -0.000000352 38 1 -0.000000337 -0.000001173 -0.000000464 39 1 -0.000000254 -0.000000686 -0.000000530 40 1 -0.000000176 -0.000000347 -0.000000407 41 1 0.000000141 0.000000463 0.000000053 42 1 0.000000318 0.000001129 0.000000413 43 1 0.000000301 0.000000976 0.000000459 44 1 0.000000094 0.000000226 0.000000341 45 1 0.000000056 -0.000000191 0.000000222 46 1 -0.000000060 0.000000360 -0.000000400 47 1 -0.000000040 0.000000454 -0.000000426 48 1 0.000000070 0.000000645 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000449 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 0.000000068 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= -3.37D-11 DEPred=-1.73D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.22771206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 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2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 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0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.871185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977254 6.694373 2 9 0 -2.005379 10.811604 2.790462 3 9 0 2.380427 9.362864 -0.051221 4 8 0 1.084753 8.431538 4.468651 5 7 0 1.112905 11.207000 5.095358 6 7 0 2.111506 10.935110 5.962674 7 7 0 2.702806 12.624614 4.577927 8 7 0 -0.487055 7.380681 6.491406 9 7 0 3.763377 4.203119 11.978390 10 6 0 3.037972 11.809902 5.611631 11 6 0 1.483575 12.211742 4.279360 12 6 0 -0.111183 10.438718 5.109419 13 6 0 -0.054421 9.196624 4.176823 14 6 0 -1.350909 8.340590 4.375885 15 6 0 -1.363107 7.114366 3.453561 16 6 0 -1.472199 7.893357 5.806944 17 6 0 -2.182722 7.278570 8.051757 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980402 4.686035 11.266884 20 6 0 0.125106 6.437948 8.682744 21 6 0 -0.109181 6.369121 10.064293 22 6 0 0.820816 5.793652 10.914434 23 6 0 2.016789 5.278595 10.393125 24 6 0 2.266421 5.349686 9.015729 25 6 0 1.326844 5.924530 8.174053 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293447 1.967005 28 6 0 1.293241 9.720935 0.652484 29 6 0 0.324966 10.502235 0.040647 30 6 0 -0.793889 10.863892 0.784486 31 6 0 -0.902682 10.436141 2.097900 32 1 0 3.987954 11.865136 6.126190 33 1 0 0.841911 12.607205 3.504364 34 1 0 0.914041 7.995911 5.326341 35 1 0 -2.211648 8.972414 4.139675 36 1 0 -2.732897 7.070638 8.958193 37 1 0 -1.018902 6.784562 10.485369 38 1 0 0.632234 5.747681 11.981603 39 1 0 3.191812 4.952195 8.612742 40 1 0 1.515708 5.973325 7.107554 41 1 0 1.958474 8.684680 2.413068 42 1 0 0.446199 10.817707 -0.989492 43 1 0 -1.583713 11.472965 0.358728 44 1 0 -0.939517 11.090532 4.826704 45 1 0 -0.259686 10.114541 6.140906 46 1 0 -0.479549 6.497710 3.633358 47 1 0 -2.255035 6.509368 3.635959 48 1 0 -1.366244 7.421431 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246169 4.793264 0.000000 5 N 5.441760 3.897766 5.612016 2.845478 0.000000 6 N 5.920253 5.198743 6.221834 3.090987 1.350321 7 N 7.628553 5.352480 5.672033 4.495767 2.192064 8 N 2.556261 5.270059 7.413331 2.768830 4.376019 9 N 9.350310 12.703095 13.162335 9.025006 10.171307 10 C 7.203494 5.864383 6.203891 4.066303 2.082285 11 C 6.599083 4.043514 5.260646 3.805895 1.346386 12 C 4.088017 3.017380 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881852 1.402940 2.499593 14 C 2.847954 3.007957 5.879386 2.439125 3.847640 15 C 3.716405 3.810745 5.599401 2.959285 5.057250 16 C 1.738193 4.230793 7.163818 2.935758 4.262552 17 C 1.715143 6.339953 9.530209 4.984414 5.918954 18 C 2.543650 6.355799 8.782928 4.081284 5.337493 19 C 8.190297 11.585781 12.261003 7.989884 9.170510 20 C 3.983503 7.641126 9.482814 4.759612 6.048880 21 C 4.700520 8.731542 10.839016 6.081962 7.041938 22 C 6.074957 9.958219 11.636892 6.969665 7.953069 23 C 6.765799 10.227047 11.220421 6.775628 8.001833 24 C 6.297189 9.318518 9.916057 5.618725 7.141992 25 C 4.981781 7.998141 8.977044 4.480369 6.117894 26 C 5.265520 2.375785 3.626384 2.357952 3.023894 27 C 6.424480 3.625302 2.348207 2.647752 3.667842 28 C 7.594247 4.079387 1.343648 4.033502 4.688287 29 C 7.840134 3.617693 2.351920 4.946947 5.164073 30 C 6.926087 2.344010 3.609401 4.797782 4.726225 31 C 5.605755 1.355196 4.068102 3.686298 3.693450 32 H 7.985866 6.939528 6.856086 4.792245 3.124366 33 H 6.789758 3.441061 5.053214 4.292438 2.136650 34 H 4.112709 4.783495 5.739079 0.977009 3.225522 35 H 2.843150 2.290315 6.229223 3.356640 4.118174 36 H 2.449580 7.250173 10.609898 6.048346 6.842600 37 H 4.424843 8.740812 11.367621 6.583220 7.290732 38 H 6.772132 10.820231 12.685212 7.990765 8.800886 39 H 7.122528 9.759222 9.755850 5.806808 7.471040 40 H 4.925247 7.378636 7.967733 3.632126 5.621614 41 H 6.562391 4.514240 2.590502 2.247863 3.777798 42 H 8.873687 4.505366 2.595797 5.991066 6.133632 43 H 7.366597 2.555099 4.509434 5.767361 5.456936 44 H 4.157036 2.315199 6.148254 3.360971 2.073204 45 H 3.491410 3.841720 6.773305 2.726987 2.042216 46 H 4.211114 4.652774 5.474001 2.623823 5.181772 47 H 3.465808 4.391631 6.574591 3.942372 5.961595 48 H 4.611165 3.471374 4.882537 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434642 6.429265 0.000000 9 N 9.178084 11.261138 7.633483 0.000000 10 C 1.321678 1.358174 5.728685 9.946104 0.000000 11 C 2.204004 1.321411 5.667071 11.340662 2.086282 12 C 2.432036 3.602660 3.376798 10.053739 3.471245 13 C 3.301945 4.417499 2.973570 10.018739 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729353 15 C 5.741661 6.939645 3.172836 10.364791 6.787844 16 C 4.703133 6.428525 1.304543 8.894709 5.976547 17 C 6.014561 8.032189 2.306601 7.760989 7.330950 18 C 5.229314 7.360713 1.378566 6.863256 6.534589 19 C 8.242606 10.384615 6.487647 1.162970 9.095860 20 C 5.618633 7.859319 2.462813 5.393771 6.839183 21 C 6.527097 8.782862 3.732501 4.832395 7.702784 22 C 7.253992 9.505537 4.877742 3.510052 8.320503 23 C 7.185682 9.394208 5.090325 2.592351 8.158644 24 C 6.367269 8.532825 4.251915 3.511816 7.342859 25 C 5.532794 7.727647 2.870872 4.834555 6.643160 26 C 4.040241 4.387081 4.430797 11.355585 4.673339 27 C 4.418626 4.497353 5.187959 11.523989 4.802100 28 C 5.508348 5.082060 6.537527 12.838380 5.656944 29 C 6.200768 5.544865 7.212196 13.928792 6.332951 30 C 5.938015 5.451350 6.692970 13.799930 6.235337 31 C 4.926539 4.892800 5.367633 12.579617 5.455482 32 H 2.100653 2.150704 6.345820 9.643920 1.081798 33 H 3.232810 2.148435 6.164830 12.287097 3.146260 34 H 3.236933 5.018435 1.923267 8.170296 4.374815 35 H 5.085780 6.138606 3.322420 10.949546 6.146259 36 H 6.882988 8.920775 3.350368 7.716594 8.183094 37 H 6.890666 9.102482 4.073077 5.635882 8.091081 38 H 8.082399 10.314741 5.836246 3.491381 9.116723 39 H 6.632134 8.682446 4.892001 3.495051 7.487221 40 H 5.126894 7.214420 2.524153 5.648955 6.214556 41 H 4.205658 4.556723 4.930909 10.716223 4.600341 42 H 7.149800 6.273224 8.285405 14.930586 7.160766 43 H 6.734103 6.123902 7.453803 14.712531 7.004748 44 H 3.259344 3.960027 4.091326 10.986368 4.117526 45 H 2.515483 4.185657 2.765599 9.230719 3.745522 46 H 5.641791 6.968396 2.991343 9.638835 6.671275 47 H 6.638334 7.928664 3.469657 10.542117 7.746927 48 H 6.090859 6.953589 4.180226 11.327954 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673558 18 C 6.672454 4.387708 4.272788 3.671321 4.347497 19 C 10.377969 8.975836 8.934457 8.921990 9.263415 20 C 7.387282 5.369418 5.286383 4.934339 5.478747 21 C 8.374876 6.411895 6.531468 6.147078 6.769748 22 C 9.255017 7.492894 7.598793 7.345469 7.885330 23 C 9.259102 7.685876 7.634348 7.544825 7.934185 24 C 8.374596 6.841821 6.603049 6.599905 6.872065 25 C 7.397448 5.642500 5.347181 5.237728 5.561887 26 C 3.316194 2.517891 1.524981 2.537841 2.998737 27 C 3.735550 3.585940 2.534092 3.623079 3.665549 28 C 4.403928 4.727779 3.809470 4.770806 4.657941 29 C 4.715028 5.087899 4.353907 5.125969 5.096590 30 C 4.383799 4.399081 3.851564 4.424417 4.637555 31 C 3.688598 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221282 6.632455 7.638495 33 H 1.081084 2.861281 3.589941 4.875655 5.919118 34 H 4.381070 2.658091 1.923805 2.480358 3.077309 35 H 4.916038 2.739052 2.169165 1.093557 2.154789 36 H 8.130256 5.747208 5.878396 4.951789 5.672672 37 H 8.615754 6.563356 6.822464 6.313260 7.047947 38 H 10.091255 8.353767 8.560450 8.276653 8.864351 39 H 8.625387 7.299657 6.944825 7.075910 7.213835 40 H 6.849640 5.155488 4.630782 4.613399 4.789698 41 H 4.018550 3.824976 2.724824 3.863038 3.818561 42 H 5.547998 6.136043 5.437769 6.176809 6.060449 43 H 5.032435 5.080067 4.700884 5.099364 5.350144 44 H 2.725449 1.091295 2.189207 2.816854 4.227865 45 H 3.301904 1.091380 2.177689 2.730013 4.176171 46 H 6.076293 4.224452 2.785718 2.169520 1.092366 47 H 6.848959 4.712428 3.515193 2.172166 1.093082 48 H 5.880665 4.241900 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299708 6.767792 27 C 4.873460 7.239190 6.556103 10.533277 7.373753 28 C 6.128308 8.532099 7.909043 11.868539 8.753720 29 C 6.579227 8.992130 8.556428 12.919285 9.552184 30 C 5.874459 8.221717 7.968680 12.739382 9.100330 31 C 4.532892 6.859824 6.616177 11.498362 7.771877 32 H 6.759454 7.926010 7.041810 8.887147 7.135260 33 H 5.733877 7.630304 7.224156 11.294901 8.086357 34 H 2.436317 4.187173 3.172119 7.107402 3.783531 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648818 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675819 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890205 7.135928 6.276849 9.768498 6.907813 42 H 7.643534 10.058871 9.632879 13.936941 10.622501 43 H 6.519899 8.782622 8.670868 13.633833 9.877282 44 H 3.386230 5.145637 5.014336 9.892384 6.135878 45 H 2.552524 3.923283 3.538366 8.138949 4.486239 46 H 2.767248 4.799250 4.189986 8.574622 5.085811 47 H 2.690992 4.482876 4.394824 9.432145 5.580341 48 H 3.436270 5.707383 5.404079 10.242595 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038866 7.930659 6.719316 27 C 8.705466 9.614342 9.370980 8.149451 7.063852 28 C 10.088786 10.997925 10.730237 9.486768 8.425428 29 C 10.851018 11.859843 11.718467 10.529488 9.386770 30 C 10.333761 11.442485 11.463917 10.369442 9.137862 31 C 8.979628 10.112093 10.194820 9.152683 7.889554 32 H 7.905780 8.355894 8.091647 7.332408 6.823933 33 H 9.102249 10.066484 10.126396 9.223663 8.166965 34 H 5.112887 6.007114 5.854242 4.737407 3.545489 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051272 8.676757 7.403523 6.419216 42 H 11.928307 12.926133 12.755880 11.546294 10.425415 43 H 11.064423 12.225354 12.329759 11.281035 10.016775 44 H 7.100248 8.259308 8.573412 7.796364 6.559628 45 H 5.426213 6.528716 6.830086 6.111438 4.920057 46 H 6.442875 7.429719 7.308378 6.150467 4.920316 47 H 6.778484 7.934060 8.088422 7.122525 5.810869 48 H 7.832886 8.935621 8.935807 7.822510 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645149 5.637845 6.466880 7.232483 7.238944 33 H 3.156600 3.668813 4.082582 4.086009 3.621149 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764375 4.042399 5.000503 5.057350 4.104269 36 H 7.302353 8.315328 9.603054 10.032398 9.217267 37 H 8.342475 9.148846 10.519216 11.167779 10.526096 38 H 10.060716 10.637997 12.023836 12.856385 12.392937 39 H 8.154360 8.188485 9.471598 10.606723 10.588464 40 H 5.900468 6.128601 7.467396 8.477621 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988558 4.927993 4.985114 4.051185 45 H 3.462573 4.491588 5.717455 6.140464 5.434900 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008385 4.727611 5.639640 5.960340 5.406267 48 H 2.666758 3.192205 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495188 0.000000 33 H 3.120139 4.161998 0.000000 34 H 4.435994 5.005956 4.958714 0.000000 35 H 2.832796 7.123843 4.789525 3.483054 0.000000 36 H 7.857476 8.727960 8.554360 5.229401 5.206397 37 H 9.148616 8.359622 9.279021 5.640851 6.817416 38 H 11.046503 9.108786 10.906907 7.030396 8.943288 39 H 9.448901 7.389556 9.498250 5.025224 8.085040 40 H 7.131758 6.464404 7.579271 2.761444 5.629921 41 H 3.369445 5.293521 4.221829 3.170553 4.522596 42 H 3.390731 8.017110 4.853208 6.933337 6.064454 43 H 2.136241 8.028754 4.131002 6.557885 4.576310 44 H 2.806414 5.154478 2.687446 3.641703 2.564518 45 H 4.106431 4.594262 3.791866 2.555337 3.019857 46 H 4.248283 7.414989 6.252105 2.655728 3.062789 47 H 4.428773 8.594208 6.840469 3.887190 2.514400 48 H 3.065552 7.890632 5.742566 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473384 0.000000 41 H 8.212962 8.811200 10.096620 7.340880 5.439272 42 H 11.095206 12.250926 13.927996 11.582121 9.496001 43 H 9.728921 11.173584 13.144601 11.552265 9.241163 44 H 6.036966 7.111129 9.066920 8.311507 6.116879 45 H 4.828998 5.526257 7.347022 6.683759 4.608264 46 H 5.810309 6.879189 8.455283 6.376659 4.040553 47 H 5.373039 6.965499 8.863762 7.540644 5.153427 48 H 6.703480 8.112982 9.925165 8.087676 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473490 5.985213 4.530348 0.000000 45 H 4.567441 7.199673 6.085388 1.772528 0.000000 46 H 3.495125 6.394538 6.057684 4.767563 4.406541 47 H 4.897050 6.874099 5.985667 4.912792 4.822183 48 H 3.556630 5.132390 4.544114 4.416969 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587227256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000009 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2125 321. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000087 -0.000000157 -0.000000107 2 9 0.000000104 0.000000636 0.000000229 3 9 0.000000197 0.000000903 0.000000261 4 8 -0.000000147 0.000000228 -0.000000004 5 7 0.000000237 0.000000224 0.000000520 6 7 0.000000145 -0.000000533 0.000000567 7 7 -0.000000141 0.000000073 0.000000545 8 7 0.000000006 -0.000000260 -0.000000257 9 7 -0.000000347 -0.000001331 -0.000000573 10 6 -0.000000063 -0.000000147 0.000000734 11 6 0.000000254 0.000000293 0.000000642 12 6 0.000000253 0.000000177 0.000000353 13 6 0.000000208 0.000000142 0.000000235 14 6 0.000000016 0.000000144 -0.000000044 15 6 -0.000000068 0.000000481 -0.000000321 16 6 -0.000000125 0.000000157 -0.000000241 17 6 -0.000000130 -0.000000315 -0.000000437 18 6 -0.000000179 -0.000000374 -0.000000085 19 6 -0.000000544 -0.000001024 -0.000000772 20 6 -0.000000247 -0.000000509 -0.000000417 21 6 -0.000000242 -0.000000791 -0.000000441 22 6 -0.000000248 -0.000001029 -0.000000480 23 6 -0.000000257 -0.000000979 -0.000000417 24 6 -0.000000271 -0.000000703 -0.000000429 25 6 -0.000000200 -0.000000541 -0.000000425 26 6 0.000000329 0.000000459 0.000000154 27 6 0.000000169 0.000000537 0.000000178 28 6 0.000000242 0.000000828 0.000000142 29 6 0.000000298 0.000000941 0.000000381 30 6 0.000000213 0.000000882 0.000000442 31 6 0.000000187 0.000000694 0.000000109 32 1 0.000000175 -0.000000298 0.000000752 33 1 0.000000323 0.000000290 0.000000872 34 1 -0.000000012 0.000000032 -0.000000198 35 1 0.000000145 0.000000318 0.000000028 36 1 -0.000000193 -0.000000496 -0.000000357 37 1 -0.000000256 -0.000000830 -0.000000360 38 1 -0.000000365 -0.000001155 -0.000000494 39 1 -0.000000268 -0.000000664 -0.000000525 40 1 -0.000000154 -0.000000332 -0.000000409 41 1 0.000000097 0.000000474 0.000000128 42 1 0.000000338 0.000001139 0.000000409 43 1 0.000000313 0.000000984 0.000000443 44 1 0.000000178 0.000000098 0.000000484 45 1 0.000000028 0.000000006 0.000000301 46 1 0.000000026 0.000000352 -0.000000373 47 1 0.000000006 0.000000404 -0.000000474 48 1 0.000000059 0.000000574 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001331 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000076 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -1.14D-11 DEPred=-1.87D-11 R= 6.08D-01 Trust test= 6.08D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-6.41974148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368368D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 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2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00001 -0.00001 1.26254 D6 -0.84226 0.00000 0.00000 -0.00001 -0.00001 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00001 -0.00001 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14068 D30 0.91559 0.00000 0.00000 0.00002 0.00002 0.91561 D31 3.03149 -0.00000 0.00000 0.00002 0.00002 3.03152 D32 -1.13780 0.00000 0.00000 0.00003 0.00003 -1.13777 D33 3.04615 0.00000 0.00000 0.00002 0.00002 3.04618 D34 -1.12113 -0.00000 0.00000 0.00002 0.00002 -1.12111 D35 0.99277 0.00000 0.00000 0.00002 0.00002 0.99279 D36 -1.14975 0.00000 0.00000 0.00002 0.00002 -1.14973 D37 0.96615 0.00000 0.00000 0.00002 0.00002 0.96617 D38 3.08005 0.00000 0.00000 0.00002 0.00002 3.08007 D39 -1.05279 0.00000 0.00000 0.00001 0.00001 -1.05278 D40 1.07699 0.00000 0.00000 0.00001 0.00001 1.07699 D41 3.14084 0.00000 0.00000 0.00001 0.00001 3.14084 D42 3.11901 0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03440 0.00000 0.00000 0.00001 0.00001 -1.03440 D44 1.02945 0.00000 0.00000 0.00000 0.00000 1.02945 D45 1.01202 -0.00000 0.00000 0.00000 0.00000 1.01203 D46 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14138 D47 -1.07753 -0.00000 0.00000 0.00000 0.00000 -1.07753 D48 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0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 0.00000 0.00000 -0.00000 -0.00000 -3.13072 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.071710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977244 6.694370 2 9 0 -2.005368 10.811613 2.790470 3 9 0 2.380433 9.362865 -0.051217 4 8 0 1.084754 8.431519 4.468645 5 7 0 1.112912 11.206998 5.095348 6 7 0 2.111552 10.935088 5.962613 7 7 0 2.702773 12.624649 4.577902 8 7 0 -0.487058 7.380674 6.491408 9 7 0 3.763371 4.203129 11.978404 10 6 0 3.037992 11.809905 5.611564 11 6 0 1.483536 12.211774 4.279371 12 6 0 -0.111168 10.438704 5.109431 13 6 0 -0.054416 9.196616 4.176826 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363111 7.114366 3.453559 16 6 0 -1.472200 7.893351 5.806945 17 6 0 -2.182728 7.278560 8.051755 18 6 0 -0.862549 7.032621 7.771373 19 6 0 2.980395 4.686042 11.266896 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109193 6.369110 10.064295 22 6 0 0.820803 5.793645 10.914439 23 6 0 2.016782 5.278597 10.393134 24 6 0 2.266420 5.349694 9.015741 25 6 0 1.326843 5.924533 8.174061 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293444 1.967008 28 6 0 1.293247 9.720938 0.652489 29 6 0 0.324976 10.502244 0.040655 30 6 0 -0.793877 10.863903 0.784495 31 6 0 -0.902673 10.436147 2.097907 32 1 0 3.987995 11.865130 6.126084 33 1 0 0.841834 12.607258 3.504417 34 1 0 0.914043 7.995893 5.326336 35 1 0 -2.211643 8.972416 4.139679 36 1 0 -2.732904 7.070626 8.958189 37 1 0 -1.018919 6.784545 10.485368 38 1 0 0.632217 5.747670 11.981607 39 1 0 3.191816 4.952210 8.612757 40 1 0 1.515713 5.973333 7.107563 41 1 0 1.958475 8.684672 2.413070 42 1 0 0.446211 10.817721 -0.989482 43 1 0 -1.583698 11.472981 0.358740 44 1 0 -0.939512 11.090513 4.826736 45 1 0 -0.259650 10.114520 6.140919 46 1 0 -0.479555 6.497708 3.633352 47 1 0 -2.255040 6.509368 3.635957 48 1 0 -1.366251 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246171 4.793260 0.000000 5 N 5.441774 3.897751 5.612002 2.845493 0.000000 6 N 5.920297 5.198728 6.221763 3.090972 1.350321 7 N 7.628566 5.352440 5.672027 4.495805 2.192064 8 N 2.556261 5.270061 7.413334 2.768833 4.376030 9 N 9.350309 12.703092 13.162339 9.025007 10.171311 10 C 7.203530 5.864354 6.203827 4.066312 2.082284 11 C 6.599081 4.043480 5.260675 3.805940 1.346386 12 C 4.088023 3.017389 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499595 14 C 2.847954 3.007961 5.879388 2.439124 3.847642 15 C 3.716402 3.810750 5.599405 2.959280 5.057252 16 C 1.738193 4.230797 7.163820 2.935760 4.262561 17 C 1.715142 6.339956 9.530211 4.984419 5.918970 18 C 2.543650 6.355801 8.782931 4.081289 5.337507 19 C 8.190297 11.585778 12.261007 7.989886 9.170516 20 C 3.983503 7.641126 9.482817 4.759616 6.048892 21 C 4.700518 8.731543 10.839021 6.081968 7.041955 22 C 6.074956 9.958219 11.636898 6.969671 7.953083 23 C 6.765799 10.227045 11.220426 6.775630 8.001841 24 C 6.297189 9.318516 9.916061 5.618724 7.141993 25 C 4.981781 7.998139 8.977047 4.480368 6.117898 26 C 5.265523 2.375786 3.626384 2.357951 3.023882 27 C 6.424483 3.625303 2.348207 2.647749 3.667831 28 C 7.594249 4.079387 1.343648 4.033499 4.688271 29 C 7.840137 3.617692 2.351920 4.946944 5.164053 30 C 6.926090 2.344009 3.609401 4.797781 4.726205 31 C 5.605758 1.355196 4.068102 3.686298 3.693433 32 H 7.985915 6.939498 6.855993 4.792244 3.124365 33 H 6.789734 3.441021 5.053307 4.292498 2.136650 34 H 4.112716 4.783499 5.739075 0.977009 3.225539 35 H 2.843151 2.290319 6.229223 3.356638 4.118171 36 H 2.449579 7.250176 10.609900 6.048351 6.842618 37 H 4.424840 8.740813 11.367627 6.583230 7.290755 38 H 6.772131 10.820230 12.685218 7.990772 8.800903 39 H 7.122529 9.759219 9.755852 5.806803 7.471036 40 H 4.925249 7.378635 7.967734 3.632120 5.621611 41 H 6.562393 4.514240 2.590502 2.247858 3.777793 42 H 8.873690 4.505365 2.595797 5.991063 6.133610 43 H 7.366601 2.555098 4.509434 5.767361 5.456914 44 H 4.157018 2.315213 6.148270 3.360971 2.073202 45 H 3.491432 3.841742 6.773298 2.726979 2.042217 46 H 4.211113 4.652777 5.474002 2.623814 5.181775 47 H 3.465803 4.391639 6.574596 3.942367 5.961598 48 H 4.611161 3.471378 4.882543 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434665 6.429293 0.000000 9 N 9.178100 11.261185 7.633483 0.000000 10 C 1.321678 1.358174 5.728716 9.946148 0.000000 11 C 2.204004 1.321411 5.667087 11.340685 2.086281 12 C 2.432036 3.602658 3.376789 10.053718 3.471244 13 C 3.301929 4.417507 2.973569 10.018733 4.295432 14 C 4.608446 5.901385 2.478528 10.053491 5.729356 15 C 5.741651 6.939654 3.172840 10.364801 6.787841 16 C 4.703156 6.428540 1.304543 8.894709 5.976571 17 C 6.014612 8.032213 2.306601 7.760989 7.330999 18 C 5.229353 7.360744 1.378566 6.863255 6.534634 19 C 8.242625 10.384661 6.487646 1.162970 9.095907 20 C 5.618669 7.859357 2.462813 5.393771 6.839231 21 C 6.527148 8.782905 3.732501 4.832395 7.702846 22 C 7.254036 9.505584 4.877742 3.510052 8.320564 23 C 7.185707 9.394253 5.090325 2.592351 8.158693 24 C 6.367276 8.532865 4.251915 3.511815 7.342892 25 C 5.532804 7.727684 2.870872 4.834555 6.643193 26 C 4.040202 4.387071 4.430799 11.355583 4.673304 27 C 4.418569 4.497352 5.187961 11.523991 4.802055 28 C 5.508285 5.082044 6.537529 12.838383 5.656884 29 C 6.200709 5.544830 7.212199 13.928792 6.332887 30 C 5.937970 5.451306 6.692972 13.799928 6.235281 31 C 4.926505 4.892766 5.367635 12.579614 5.455441 32 H 2.100652 2.150704 6.345858 9.643981 1.081798 33 H 3.232811 2.148434 6.164840 12.287116 3.146260 34 H 3.236934 5.018475 1.923271 8.170296 4.374837 35 H 5.085783 6.138594 3.322419 10.949544 6.146256 36 H 6.883044 8.920800 3.350368 7.716595 8.183148 37 H 6.890730 9.102525 4.073078 5.635881 8.091152 38 H 8.082452 10.314790 5.836246 3.491381 9.116792 39 H 6.632123 8.682484 4.892001 3.495051 7.487242 40 H 5.126885 7.214451 2.524152 5.648954 6.214573 41 H 4.205599 4.556742 4.930911 10.716226 4.600304 42 H 7.149738 6.273183 8.285408 14.930587 7.160695 43 H 6.734063 6.123848 7.453805 14.712528 7.004691 44 H 3.259351 3.960017 4.091302 10.986334 4.117526 45 H 2.515497 4.185656 2.765587 9.230681 3.745529 46 H 5.641775 6.968414 2.991349 9.638848 6.671274 47 H 6.638332 7.928672 3.469659 10.542127 7.746928 48 H 6.090840 6.953592 4.180230 11.327965 6.995630 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386295 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673557 18 C 6.672467 4.387700 4.272788 3.671321 4.347500 19 C 10.377993 8.975815 8.934452 8.921990 9.263424 20 C 7.387300 5.369404 5.286381 4.934339 5.478752 21 C 8.374894 6.411886 6.531468 6.147078 6.769752 22 C 9.255037 7.492881 7.598792 7.345469 7.885335 23 C 9.259125 7.685857 7.634344 7.544826 7.934193 24 C 8.374619 6.841799 6.603043 6.599906 6.872076 25 C 7.397470 5.642479 5.347176 5.237729 5.561897 26 C 3.316203 2.517893 1.524982 2.537842 2.998740 27 C 3.735579 3.585939 2.534092 3.623081 3.665552 28 C 4.403947 4.727780 3.809470 4.770809 4.657945 29 C 4.715026 5.087902 4.353908 5.125971 5.096595 30 C 4.383780 4.399086 3.851566 4.424421 4.637560 31 C 3.688581 3.113802 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221270 6.632457 7.638488 33 H 1.081084 2.861277 3.589969 4.875660 5.919142 34 H 4.381109 2.658088 1.923804 2.480358 3.077306 35 H 4.916026 2.739054 2.169165 1.093557 2.154789 36 H 8.130259 5.747207 5.878398 4.951789 5.672671 37 H 8.615770 6.563352 6.822466 6.313260 7.047948 38 H 10.091275 8.353755 8.560450 8.276654 8.864355 39 H 8.625411 7.299631 6.944817 7.075911 7.213848 40 H 6.849661 5.155464 4.630774 4.613400 4.789710 41 H 4.018594 3.824972 2.724822 3.863038 3.818563 42 H 5.547994 6.136046 5.437770 6.176812 6.060454 43 H 5.032404 5.080073 4.700886 5.099368 5.350149 44 H 2.725435 1.091295 2.189206 2.816843 4.227859 45 H 3.301898 1.091380 2.177689 2.730023 4.176177 46 H 6.076316 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880677 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299707 6.767792 27 C 4.873462 7.239193 6.556106 10.533279 7.373755 28 C 6.128310 8.532101 7.909046 11.868541 8.753723 29 C 6.579230 8.992133 8.556430 12.919286 9.552186 30 C 5.874462 8.221719 7.968682 12.739381 9.100331 31 C 4.532895 6.859826 6.616178 11.498360 7.771877 32 H 6.759483 7.926075 7.041868 8.887211 7.135324 33 H 5.733874 7.630287 7.224155 11.294918 8.086363 34 H 2.436321 4.187180 3.172126 7.107403 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135930 6.276852 9.768500 6.907815 42 H 7.643537 10.058874 9.632882 13.936942 10.622503 43 H 6.519902 8.782624 8.670870 13.633831 9.877282 44 H 3.386209 5.145612 5.014309 9.892350 6.135848 45 H 2.552530 3.923289 3.538357 8.138913 4.486217 46 H 2.767250 4.799252 4.189992 8.574636 5.085820 47 H 2.690992 4.482874 4.394825 9.432154 5.580346 48 H 3.436271 5.707382 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930657 6.719314 27 C 8.705469 9.614346 9.370982 8.149452 7.063853 28 C 10.088790 10.997929 10.730240 9.486770 8.425429 29 C 10.851021 11.859845 11.718469 10.529489 9.386771 30 C 10.333762 11.442485 11.463917 10.369442 9.137862 31 C 8.979629 10.112093 10.194819 9.152682 7.889553 32 H 7.905865 8.355979 8.091713 7.332452 6.823975 33 H 9.102249 10.066489 10.126411 9.223686 8.166984 34 H 5.112895 6.007120 5.854244 4.737404 3.545486 35 H 6.804306 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257017 9.051277 8.676761 7.403524 6.419217 42 H 11.928310 12.926136 12.755882 11.546296 10.425417 43 H 11.064423 12.225354 12.329758 11.281034 10.016775 44 H 7.100218 8.259277 8.573379 7.796331 6.559596 45 H 5.426197 6.528693 6.830054 6.111399 4.920022 46 H 6.442882 7.429729 7.308391 6.150481 4.920330 47 H 6.778485 7.934064 8.088430 7.122536 5.810879 48 H 7.832890 8.935628 8.935816 7.822521 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645105 5.637782 6.466797 7.232400 7.238876 33 H 3.156643 3.668892 4.082660 4.086058 3.621162 34 H 3.196446 3.611173 4.996440 5.879389 5.636558 35 H 2.764375 4.042398 5.000504 5.057352 4.104271 36 H 7.302355 8.315330 9.603057 10.032400 9.217269 37 H 8.342478 9.148851 10.519221 11.167782 10.526098 38 H 10.060718 10.638001 12.023840 12.856388 12.392937 39 H 8.154357 8.188485 9.471599 10.606723 10.588463 40 H 5.900465 6.128600 7.467396 8.477622 8.320641 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739532 3.988570 4.928010 4.985134 4.051206 45 H 3.462575 4.491583 5.717452 6.140467 5.434910 46 H 3.324001 3.654300 4.734721 5.439766 5.222877 47 H 4.008389 4.727614 5.639646 5.960347 5.406274 48 H 2.666763 3.192210 3.928300 4.235708 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495139 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005974 4.958759 0.000000 35 H 2.832798 7.123842 4.789505 3.483055 0.000000 36 H 7.857477 8.728034 8.554337 5.229408 5.206396 37 H 9.148618 8.359718 9.279012 5.640861 6.817414 38 H 11.046503 9.108882 10.906908 7.030403 8.943286 39 H 9.448898 7.389581 9.498279 5.025218 8.085039 40 H 7.131756 6.464423 7.579297 2.761435 5.629921 41 H 3.369445 5.293462 4.221920 3.170548 4.522595 42 H 3.390731 8.017018 4.853255 6.933335 6.064456 43 H 2.136240 8.028686 4.130990 6.557886 4.576313 44 H 2.806431 5.154480 2.687422 3.641695 2.564508 45 H 4.106442 4.594273 3.791853 2.555325 3.019875 46 H 4.248285 7.414981 6.252143 2.655723 3.062789 47 H 4.428779 8.594208 6.840482 3.887187 2.514403 48 H 3.065557 7.890611 5.742595 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811206 10.096626 7.340880 5.439270 42 H 11.095209 12.250930 13.927999 11.582122 9.496002 43 H 9.728923 11.173585 13.144600 11.552263 9.241163 44 H 6.036941 7.111103 9.066890 8.311473 6.116848 45 H 4.829005 5.526252 7.347003 6.683715 4.608226 46 H 5.810311 6.879194 8.455292 6.376676 4.040569 47 H 5.373037 6.965497 8.863764 7.540658 5.153441 48 H 6.703479 8.112983 9.925170 8.087690 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473498 5.985234 4.530369 0.000000 45 H 4.567429 7.199677 6.085402 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767555 4.406539 47 H 4.897051 6.874107 5.985675 4.912785 4.822192 48 H 3.556634 5.132398 4.544121 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583167759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000011 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3137 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3150 1519. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000005 -0.000000330 2 9 0.000000302 0.000000486 0.000000427 3 9 0.000000278 0.000000871 0.000000177 4 8 0.000000228 0.000000046 0.000000041 5 7 0.000000010 -0.000000169 0.000000472 6 7 0.000000018 0.000000235 0.000000414 7 7 0.000000553 0.000000045 0.000001088 8 7 -0.000000181 -0.000000028 -0.000000200 9 7 -0.000000490 -0.000001253 -0.000000710 10 6 0.000000345 -0.000000138 0.000000622 11 6 0.000000129 0.000000025 0.000000750 12 6 -0.000000083 -0.000000033 0.000000276 13 6 -0.000000063 0.000000344 -0.000000029 14 6 0.000000056 0.000000390 -0.000000148 15 6 0.000000101 0.000000365 -0.000000301 16 6 0.000000056 -0.000000139 -0.000000107 17 6 -0.000000160 -0.000000396 -0.000000181 18 6 -0.000000107 -0.000000345 -0.000000540 19 6 -0.000000178 -0.000001253 -0.000000377 20 6 -0.000000156 -0.000000613 -0.000000329 21 6 -0.000000268 -0.000000797 -0.000000356 22 6 -0.000000376 -0.000000935 -0.000000451 23 6 -0.000000376 -0.000000899 -0.000000616 24 6 -0.000000250 -0.000000712 -0.000000556 25 6 -0.000000214 -0.000000499 -0.000000418 26 6 -0.000000066 0.000000540 0.000000219 27 6 0.000000156 0.000000628 0.000000147 28 6 0.000000204 0.000000789 0.000000364 29 6 0.000000259 0.000000978 0.000000307 30 6 0.000000322 0.000000862 0.000000300 31 6 0.000000199 0.000000592 0.000000500 32 1 0.000000054 -0.000000238 0.000000691 33 1 0.000000156 0.000000359 0.000000603 34 1 -0.000000027 -0.000000028 0.000000062 35 1 -0.000000019 0.000000369 -0.000000061 36 1 -0.000000181 -0.000000486 -0.000000377 37 1 -0.000000252 -0.000000833 -0.000000352 38 1 -0.000000336 -0.000001174 -0.000000463 39 1 -0.000000255 -0.000000687 -0.000000529 40 1 -0.000000177 -0.000000348 -0.000000407 41 1 0.000000134 0.000000471 0.000000041 42 1 0.000000319 0.000001130 0.000000407 43 1 0.000000300 0.000000975 0.000000461 44 1 0.000000067 0.000000237 0.000000318 45 1 0.000000054 -0.000000205 0.000000213 46 1 -0.000000064 0.000000361 -0.000000402 47 1 -0.000000043 0.000000457 -0.000000422 48 1 0.000000072 0.000000649 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000084 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= 4.55D-12 DEPred=-2.07D-11 R=-2.20D-01 Trust test=-2.20D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-7.82502494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11693 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00001 0.00001 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.293616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977255 6.694373 2 9 0 -2.005379 10.811603 2.790463 3 9 0 2.380426 9.362864 -0.051223 4 8 0 1.084754 8.431539 4.468651 5 7 0 1.112905 11.207000 5.095358 6 7 0 2.111504 10.935111 5.962676 7 7 0 2.702807 12.624613 4.577929 8 7 0 -0.487055 7.380681 6.491406 9 7 0 3.763377 4.203117 11.978389 10 6 0 3.037971 11.809903 5.611634 11 6 0 1.483577 12.211742 4.279360 12 6 0 -0.111184 10.438719 5.109418 13 6 0 -0.054421 9.196625 4.176823 14 6 0 -1.350909 8.340590 4.375884 15 6 0 -1.363106 7.114366 3.453562 16 6 0 -1.472198 7.893357 5.806944 17 6 0 -2.182722 7.278571 8.051758 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980401 4.686034 11.266884 20 6 0 0.125106 6.437948 8.682744 21 6 0 -0.109181 6.369121 10.064293 22 6 0 0.820816 5.793652 10.914434 23 6 0 2.016789 5.278594 10.393124 24 6 0 2.266421 5.349685 9.015729 25 6 0 1.326844 5.924529 8.174053 26 6 0 0.065208 9.648515 2.725254 27 6 0 1.182086 9.293447 1.967004 28 6 0 1.293240 9.720935 0.652483 29 6 0 0.324964 10.502234 0.040646 30 6 0 -0.793890 10.863891 0.784486 31 6 0 -0.902683 10.436141 2.097900 32 1 0 3.987952 11.865137 6.126194 33 1 0 0.841914 12.607204 3.504362 34 1 0 0.914042 7.995912 5.326342 35 1 0 -2.211647 8.972414 4.139675 36 1 0 -2.732896 7.070639 8.958193 37 1 0 -1.018901 6.784563 10.485369 38 1 0 0.632235 5.747681 11.981603 39 1 0 3.191812 4.952193 8.612742 40 1 0 1.515707 5.973324 7.107553 41 1 0 1.958474 8.684681 2.413067 42 1 0 0.446197 10.817706 -0.989492 43 1 0 -1.583715 11.472964 0.358728 44 1 0 -0.939517 11.090533 4.826702 45 1 0 -0.259688 10.114542 6.140905 46 1 0 -0.479548 6.497710 3.633358 47 1 0 -2.255034 6.509368 3.635959 48 1 0 -1.366243 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793265 0.000000 5 N 5.441759 3.897766 5.612018 2.845478 0.000000 6 N 5.920251 5.198743 6.221838 3.090988 1.350321 7 N 7.628552 5.352481 5.672035 4.495766 2.192064 8 N 2.556261 5.270058 7.413332 2.768831 4.376019 9 N 9.350310 12.703095 13.162337 9.025007 10.171308 10 C 7.203492 5.864384 6.203895 4.066302 2.082285 11 C 6.599083 4.043516 5.260646 3.805894 1.346386 12 C 4.088017 3.017379 5.830763 2.422731 1.445284 13 C 4.036465 2.887280 4.881853 1.402940 2.499593 14 C 2.847954 3.007956 5.879386 2.439125 3.847640 15 C 3.716405 3.810745 5.599401 2.959285 5.057250 16 C 1.738193 4.230792 7.163818 2.935758 4.262551 17 C 1.715143 6.339951 9.530209 4.984414 5.918953 18 C 2.543650 6.355798 8.782928 4.081284 5.337492 19 C 8.190297 11.585781 12.261005 7.989884 9.170511 20 C 3.983503 7.641126 9.482815 4.759612 6.048880 21 C 4.700520 8.731541 10.839017 6.081961 7.041938 22 C 6.074957 9.958219 11.636893 6.969665 7.953069 23 C 6.765799 10.227047 11.220423 6.775628 8.001834 24 C 6.297189 9.318517 9.916059 5.618726 7.141993 25 C 4.981781 7.998140 8.977046 4.480370 6.117895 26 C 5.265519 2.375785 3.626384 2.357952 3.023894 27 C 6.424480 3.625302 2.348207 2.647753 3.667843 28 C 7.594246 4.079387 1.343649 4.033503 4.688288 29 C 7.840133 3.617693 2.351920 4.946947 5.164074 30 C 6.926086 2.344010 3.609401 4.797782 4.726226 31 C 5.605754 1.355195 4.068102 3.686298 3.693450 32 H 7.985864 6.939529 6.856091 4.792244 3.124366 33 H 6.789759 3.441063 5.053211 4.292436 2.136650 34 H 4.112709 4.783494 5.739080 0.977009 3.225522 35 H 2.843150 2.290313 6.229222 3.356640 4.118174 36 H 2.449580 7.250172 10.609898 6.048346 6.842599 37 H 4.424843 8.740810 11.367622 6.583220 7.290731 38 H 6.772132 10.820230 12.685213 7.990765 8.800885 39 H 7.122528 9.759222 9.755852 5.806809 7.471041 40 H 4.925247 7.378636 7.967735 3.632127 5.621615 41 H 6.562392 4.514240 2.590502 2.247864 3.777799 42 H 8.873686 4.505366 2.595797 5.991067 6.133633 43 H 7.366596 2.555099 4.509434 5.767361 5.456936 44 H 4.157036 2.315197 6.148253 3.360971 2.073204 45 H 3.491408 3.841718 6.773306 2.726987 2.042216 46 H 4.211114 4.652773 5.474002 2.623823 5.181772 47 H 3.465809 4.391630 6.574590 3.942372 5.961595 48 H 4.611165 3.471373 4.882536 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434641 6.429264 0.000000 9 N 9.178084 11.261138 7.633483 0.000000 10 C 1.321678 1.358174 5.728683 9.946104 0.000000 11 C 2.204004 1.321411 5.667070 11.340662 2.086282 12 C 2.432036 3.602660 3.376798 10.053741 3.471245 13 C 3.301945 4.417499 2.973570 10.018739 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741661 6.939645 3.172836 10.364791 6.787844 16 C 4.703131 6.428525 1.304543 8.894709 5.976546 17 C 6.014559 8.032188 2.306601 7.760989 7.330948 18 C 5.229312 7.360712 1.378566 6.863256 6.534587 19 C 8.242607 10.384614 6.487647 1.162970 9.095860 20 C 5.618632 7.859318 2.462813 5.393771 6.839181 21 C 6.527095 8.782861 3.732501 4.832395 7.702781 22 C 7.253991 9.505536 4.877742 3.510052 8.320501 23 C 7.185682 9.394207 5.090325 2.592351 8.158643 24 C 6.367270 8.532824 4.251915 3.511816 7.342859 25 C 5.532795 7.727646 2.870872 4.834555 6.643160 26 C 4.040243 4.387082 4.430797 11.355586 4.673340 27 C 4.418629 4.497354 5.187959 11.523991 4.802103 28 C 5.508351 5.082062 6.537527 12.838382 5.656948 29 C 6.200770 5.544868 7.212196 13.928793 6.332955 30 C 5.938017 5.451352 6.692969 13.799930 6.235340 31 C 4.926540 4.892802 5.367633 12.579617 5.455484 32 H 2.100653 2.150704 6.345818 9.643919 1.081798 33 H 3.232810 2.148435 6.164830 12.287097 3.146260 34 H 3.236932 5.018434 1.923267 8.170296 4.374814 35 H 5.085780 6.138606 3.322420 10.949546 6.146259 36 H 6.882985 8.920774 3.350368 7.716594 8.183091 37 H 6.890663 9.102480 4.073077 5.635882 8.091078 38 H 8.082398 10.314740 5.836246 3.491381 9.116721 39 H 6.632136 8.682446 4.892001 3.495052 7.487222 40 H 5.126895 7.214420 2.524153 5.648955 6.214557 41 H 4.205661 4.556723 4.930910 10.716225 4.600343 42 H 7.149803 6.273227 8.285405 14.930587 7.160770 43 H 6.734105 6.123905 7.453803 14.712532 7.004751 44 H 3.259344 3.960027 4.091328 10.986371 4.117526 45 H 2.515483 4.185657 2.765600 9.230721 3.745522 46 H 5.641791 6.968396 2.991342 9.638834 6.671275 47 H 6.638334 7.928664 3.469656 10.542116 7.746927 48 H 6.090859 6.953589 4.180226 11.327954 6.995645 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386278 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896506 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969473 2.523072 1.504214 2.481358 17 C 7.211719 4.789067 4.819099 3.915589 4.673558 18 C 6.672453 4.387708 4.272788 3.671321 4.347497 19 C 10.377969 8.975838 8.934458 8.921990 9.263415 20 C 7.387281 5.369419 5.286383 4.934339 5.478746 21 C 8.374875 6.411896 6.531468 6.147078 6.769748 22 C 9.255016 7.492895 7.598794 7.345469 7.885329 23 C 9.259102 7.685877 7.634349 7.544825 7.934184 24 C 8.374596 6.841823 6.603050 6.599905 6.872065 25 C 7.397449 5.642501 5.347182 5.237728 5.561887 26 C 3.316194 2.517891 1.524981 2.537840 2.998737 27 C 3.735550 3.585940 2.534092 3.623079 3.665549 28 C 4.403928 4.727779 3.809470 4.770806 4.657941 29 C 4.715029 5.087899 4.353907 5.125968 5.096589 30 C 4.383800 4.399080 3.851564 4.424417 4.637555 31 C 3.688599 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457737 5.221282 6.632454 7.638495 33 H 1.081084 2.861281 3.589940 4.875656 5.919118 34 H 4.381069 2.658091 1.923805 2.480358 3.077309 35 H 4.916039 2.739051 2.169165 1.093557 2.154789 36 H 8.130256 5.747208 5.878396 4.951789 5.672672 37 H 8.615753 6.563356 6.822464 6.313260 7.047947 38 H 10.091254 8.353767 8.560450 8.276653 8.864350 39 H 8.625388 7.299659 6.944826 7.075910 7.213834 40 H 6.849640 5.155490 4.630783 4.613399 4.789697 41 H 4.018549 3.824976 2.724824 3.863039 3.818561 42 H 5.547999 6.136042 5.437769 6.176808 6.060448 43 H 5.032437 5.080066 4.700883 5.099363 5.350143 44 H 2.725450 1.091295 2.189207 2.816854 4.227865 45 H 3.301904 1.091380 2.177688 2.730012 4.176171 46 H 6.076293 4.224452 2.785718 2.169521 1.092366 47 H 6.848959 4.712428 3.515193 2.172166 1.093082 48 H 5.880665 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299709 6.767792 27 C 4.873460 7.239191 6.556103 10.533279 7.373754 28 C 6.128308 8.532099 7.909043 11.868540 8.753721 29 C 6.579227 8.992130 8.556428 12.919286 9.552184 30 C 5.874459 8.221716 7.968680 12.739382 9.100330 31 C 4.532892 6.859823 6.616176 11.498362 7.771877 32 H 6.759452 7.926007 7.041807 8.887146 7.135258 33 H 5.733877 7.630305 7.224156 11.294902 8.086357 34 H 2.436316 4.187172 3.172119 7.107403 3.783531 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648818 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675819 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890205 7.135929 6.276850 9.768499 6.907814 42 H 7.643534 10.058871 9.632878 13.936942 10.622501 43 H 6.519898 8.782621 8.670867 13.633834 9.877281 44 H 3.386230 5.145638 5.014338 9.892386 6.135880 45 H 2.552523 3.923282 3.538367 8.138951 4.486240 46 H 2.767248 4.799249 4.189986 8.574622 5.085811 47 H 2.690992 4.482877 4.394823 9.432144 5.580341 48 H 3.436270 5.707383 5.404078 10.242594 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038867 7.930659 6.719316 27 C 8.705466 9.614343 9.370981 8.149452 7.063854 28 C 10.088786 10.997926 10.730238 9.486770 8.425429 29 C 10.851018 11.859843 11.718468 10.529489 9.386771 30 C 10.333760 11.442485 11.463917 10.369443 9.137862 31 C 8.979628 10.112093 10.194820 9.152684 7.889555 32 H 7.905777 8.355891 8.091646 7.332408 6.823932 33 H 9.102250 10.066484 10.126396 9.223664 8.166965 34 H 5.112887 6.007114 5.854242 4.737407 3.545489 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676759 7.403525 6.419218 42 H 11.928308 12.926133 12.755881 11.546295 10.425416 43 H 11.064422 12.225354 12.329759 11.281035 10.016775 44 H 7.100249 8.259309 8.573414 7.796366 6.559630 45 H 5.426214 6.528717 6.830088 6.111440 4.920059 46 H 6.442874 7.429718 7.308378 6.150466 4.920315 47 H 6.778483 7.934060 8.088421 7.122524 5.810868 48 H 7.832885 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645151 5.637849 6.466884 7.232488 7.238947 33 H 3.156599 3.668811 4.082580 4.086008 3.621149 34 H 3.196447 3.611176 4.996444 5.879391 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104268 36 H 7.302353 8.315328 9.603054 10.032397 9.217266 37 H 8.342475 9.148846 10.519216 11.167779 10.526095 38 H 10.060717 10.637997 12.023836 12.856386 12.392937 39 H 8.154361 8.188487 9.471599 10.606724 10.588465 40 H 5.900468 6.128603 7.467397 8.477622 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988558 4.927992 4.985112 4.051184 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008385 4.727610 5.639640 5.960340 5.406266 48 H 2.666758 3.192204 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495190 0.000000 33 H 3.120139 4.161998 0.000000 34 H 4.435994 5.005955 4.958712 0.000000 35 H 2.832795 7.123843 4.789526 3.483054 0.000000 36 H 7.857475 8.727957 8.554361 5.229400 5.206397 37 H 9.148615 8.359618 9.279021 5.640851 6.817416 38 H 11.046503 9.108782 10.906908 7.030396 8.943288 39 H 9.448901 7.389557 9.498250 5.025225 8.085040 40 H 7.131758 6.464404 7.579271 2.761445 5.629921 41 H 3.369445 5.293524 4.221827 3.170554 4.522596 42 H 3.390731 8.017115 4.853207 6.933337 6.064453 43 H 2.136240 8.028757 4.131003 6.557885 4.576309 44 H 2.806412 5.154478 2.687447 3.641703 2.564518 45 H 4.106430 4.594262 3.791866 2.555337 3.019855 46 H 4.248283 7.414989 6.252105 2.655729 3.062789 47 H 4.428773 8.594208 6.840468 3.887191 2.514400 48 H 3.065552 7.890633 5.742565 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811201 10.096621 7.340882 5.439274 42 H 11.095206 12.250926 13.927996 11.582122 9.496002 43 H 9.728920 11.173583 13.144600 11.552266 9.241163 44 H 6.036967 7.111131 9.066922 8.311509 6.116881 45 H 4.828997 5.526258 7.347023 6.683762 4.608267 46 H 5.810309 6.879188 8.455282 6.376658 4.040552 47 H 5.373040 6.965499 8.863762 7.540643 5.153426 48 H 6.703480 8.112982 9.925164 8.087675 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473490 5.985211 4.530346 0.000000 45 H 4.567442 7.199673 6.085387 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767563 4.406541 47 H 4.897050 6.874098 5.985666 4.912792 4.822183 48 H 3.556630 5.132390 4.544114 4.416968 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587170715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000012 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1365 734. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000087 -0.000000176 -0.000000098 2 9 0.000000054 0.000000666 0.000000199 3 9 0.000000184 0.000000909 0.000000273 4 8 -0.000000176 0.000000253 -0.000000037 5 7 0.000000244 0.000000245 0.000000534 6 7 0.000000148 -0.000000587 0.000000567 7 7 -0.000000161 0.000000071 0.000000516 8 7 0.000000015 -0.000000275 -0.000000267 9 7 -0.000000336 -0.000001333 -0.000000566 10 6 -0.000000103 -0.000000133 0.000000736 11 6 0.000000270 0.000000302 0.000000635 12 6 0.000000276 0.000000206 0.000000383 13 6 0.000000209 0.000000146 0.000000242 14 6 0.000000001 0.000000124 -0.000000035 15 6 -0.000000076 0.000000487 -0.000000317 16 6 -0.000000135 0.000000172 -0.000000250 17 6 -0.000000130 -0.000000308 -0.000000441 18 6 -0.000000187 -0.000000368 -0.000000068 19 6 -0.000000561 -0.000001019 -0.000000789 20 6 -0.000000252 -0.000000507 -0.000000426 21 6 -0.000000245 -0.000000792 -0.000000437 22 6 -0.000000249 -0.000001030 -0.000000474 23 6 -0.000000249 -0.000000983 -0.000000406 24 6 -0.000000268 -0.000000704 -0.000000430 25 6 -0.000000199 -0.000000540 -0.000000431 26 6 0.000000381 0.000000438 0.000000168 27 6 0.000000154 0.000000533 0.000000191 28 6 0.000000242 0.000000833 0.000000115 29 6 0.000000295 0.000000934 0.000000402 30 6 0.000000210 0.000000883 0.000000444 31 6 0.000000224 0.000000701 0.000000059 32 1 0.000000175 -0.000000302 0.000000754 33 1 0.000000326 0.000000287 0.000000879 34 1 -0.000000003 0.000000022 -0.000000212 35 1 0.000000157 0.000000299 0.000000043 36 1 -0.000000192 -0.000000494 -0.000000359 37 1 -0.000000254 -0.000000830 -0.000000360 38 1 -0.000000366 -0.000001153 -0.000000495 39 1 -0.000000267 -0.000000664 -0.000000525 40 1 -0.000000153 -0.000000331 -0.000000408 41 1 0.000000103 0.000000466 0.000000139 42 1 0.000000338 0.000001138 0.000000415 43 1 0.000000314 0.000000986 0.000000441 44 1 0.000000203 0.000000087 0.000000506 45 1 0.000000029 0.000000021 0.000000310 46 1 0.000000031 0.000000350 -0.000000372 47 1 0.000000010 0.000000401 -0.000000478 48 1 0.000000057 0.000000569 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001333 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000092 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= -4.55D-13 DEPred=-2.29D-11 R= 1.98D-02 Trust test= 1.98D-02 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-9.38846592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.561662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977243 6.694370 2 9 0 -2.005368 10.811613 2.790470 3 9 0 2.380434 9.362864 -0.051216 4 8 0 1.084753 8.431518 4.468645 5 7 0 1.112912 11.206997 5.095348 6 7 0 2.111554 10.935086 5.962610 7 7 0 2.702772 12.624650 4.577901 8 7 0 -0.487058 7.380674 6.491408 9 7 0 3.763371 4.203130 11.978404 10 6 0 3.037993 11.809904 5.611560 11 6 0 1.483534 12.211775 4.279372 12 6 0 -0.111167 10.438703 5.109432 13 6 0 -0.054416 9.196615 4.176827 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363112 7.114366 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182729 7.278559 8.051755 18 6 0 -0.862550 7.032621 7.771373 19 6 0 2.980395 4.686043 11.266896 20 6 0 0.125099 6.437942 8.682747 21 6 0 -0.109194 6.369109 10.064295 22 6 0 0.820803 5.793645 10.914439 23 6 0 2.016782 5.278598 10.393134 24 6 0 2.266421 5.349695 9.015741 25 6 0 1.326844 5.924534 8.174062 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293444 1.967009 28 6 0 1.293248 9.720938 0.652490 29 6 0 0.324977 10.502245 0.040656 30 6 0 -0.793876 10.863904 0.784496 31 6 0 -0.902672 10.436148 2.097907 32 1 0 3.987997 11.865130 6.126079 33 1 0 0.841831 12.607260 3.504419 34 1 0 0.914043 7.995891 5.326335 35 1 0 -2.211644 8.972416 4.139679 36 1 0 -2.732905 7.070625 8.958189 37 1 0 -1.018920 6.784543 10.485368 38 1 0 0.632216 5.747669 11.981607 39 1 0 3.191817 4.952212 8.612757 40 1 0 1.515713 5.973334 7.107563 41 1 0 1.958475 8.684672 2.413071 42 1 0 0.446213 10.817721 -0.989481 43 1 0 -1.583697 11.472982 0.358740 44 1 0 -0.939512 11.090512 4.826738 45 1 0 -0.259648 10.114519 6.140920 46 1 0 -0.479556 6.497708 3.633351 47 1 0 -2.255041 6.509368 3.635957 48 1 0 -1.366252 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793259 0.000000 5 N 5.441776 3.897751 5.612001 2.845493 0.000000 6 N 5.920300 5.198728 6.221759 3.090972 1.350321 7 N 7.628567 5.352438 5.672025 4.495807 2.192064 8 N 2.556261 5.270062 7.413334 2.768833 4.376031 9 N 9.350309 12.703092 13.162337 9.025007 10.171310 10 C 7.203532 5.864352 6.203823 4.066312 2.082284 11 C 6.599082 4.043479 5.260676 3.805942 1.346386 12 C 4.088023 3.017390 5.830762 2.422731 1.445284 13 C 4.036470 2.887286 4.881852 1.402939 2.499595 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810751 5.599405 2.959279 5.057252 16 C 1.738193 4.230798 7.163820 2.935760 4.262562 17 C 1.715142 6.339957 9.530211 4.984419 5.918971 18 C 2.543650 6.355802 8.782931 4.081289 5.337507 19 C 8.190297 11.585778 12.261006 7.989885 9.170515 20 C 3.983503 7.641127 9.482817 4.759616 6.048892 21 C 4.700518 8.731544 10.839021 6.081969 7.041956 22 C 6.074956 9.958219 11.636897 6.969671 7.953084 23 C 6.765799 10.227046 11.220425 6.775630 8.001840 24 C 6.297189 9.318516 9.916059 5.618724 7.141992 25 C 4.981782 7.998140 8.977046 4.480367 6.117897 26 C 5.265523 2.375786 3.626384 2.357951 3.023881 27 C 6.424483 3.625303 2.348207 2.647749 3.667830 28 C 7.594250 4.079387 1.343648 4.033498 4.688270 29 C 7.840138 3.617692 2.351920 4.946944 5.164052 30 C 6.926091 2.344009 3.609401 4.797781 4.726204 31 C 5.605759 1.355196 4.068102 3.686298 3.693432 32 H 7.985918 6.939496 6.855987 4.792244 3.124365 33 H 6.789733 3.441019 5.053310 4.292500 2.136650 34 H 4.112716 4.783499 5.739074 0.977009 3.225540 35 H 2.843151 2.290320 6.229224 3.356638 4.118171 36 H 2.449579 7.250177 10.609900 6.048351 6.842619 37 H 4.424840 8.740814 11.367627 6.583230 7.290756 38 H 6.772131 10.820231 12.685217 7.990772 8.800904 39 H 7.122529 9.759219 9.755851 5.806803 7.471034 40 H 4.925249 7.378635 7.967733 3.632119 5.621609 41 H 6.562392 4.514240 2.590502 2.247857 3.777792 42 H 8.873691 4.505365 2.595797 5.991063 6.133609 43 H 7.366603 2.555098 4.509434 5.767360 5.456913 44 H 4.157018 2.315215 6.148271 3.360971 2.073202 45 H 3.491434 3.841744 6.773298 2.726978 2.042218 46 H 4.211113 4.652777 5.474002 2.623814 5.181775 47 H 3.465802 4.391639 6.574596 3.942367 5.961598 48 H 4.611161 3.471379 4.882544 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434666 6.429294 0.000000 9 N 9.178099 11.261186 7.633483 0.000000 10 C 1.321678 1.358174 5.728717 9.946149 0.000000 11 C 2.204004 1.321411 5.667087 11.340685 2.086281 12 C 2.432036 3.602658 3.376788 10.053716 3.471244 13 C 3.301929 4.417507 2.973568 10.018733 4.295432 14 C 4.608446 5.901385 2.478528 10.053491 5.729356 15 C 5.741650 6.939654 3.172840 10.364801 6.787841 16 C 4.703157 6.428541 1.304543 8.894709 5.976572 17 C 6.014614 8.032215 2.306601 7.760989 7.331001 18 C 5.229355 7.360746 1.378566 6.863255 6.534636 19 C 8.242625 10.384662 6.487646 1.162970 9.095908 20 C 5.618670 7.859358 2.462813 5.393771 6.839233 21 C 6.527150 8.782907 3.732501 4.832395 7.702849 22 C 7.254038 9.505586 4.877742 3.510052 8.320567 23 C 7.185707 9.394254 5.090325 2.592351 8.158694 24 C 6.367275 8.532866 4.251915 3.511815 7.342893 25 C 5.532804 7.727684 2.870872 4.834555 6.643194 26 C 4.040200 4.387070 4.430798 11.355583 4.673302 27 C 4.418566 4.497351 5.187961 11.523990 4.802052 28 C 5.508281 5.082042 6.537529 12.838381 5.656880 29 C 6.200706 5.544827 7.212199 13.928791 6.332883 30 C 5.937968 5.451303 6.692972 13.799927 6.235278 31 C 4.926503 4.892764 5.367635 12.579614 5.455439 32 H 2.100652 2.150704 6.345859 9.643982 1.081798 33 H 3.232811 2.148434 6.164840 12.287116 3.146260 34 H 3.236935 5.018477 1.923271 8.170295 4.374839 35 H 5.085784 6.138594 3.322419 10.949543 6.146256 36 H 6.883047 8.920802 3.350368 7.716595 8.183151 37 H 6.890734 9.102527 4.073078 5.635881 8.091155 38 H 8.082454 10.314792 5.836246 3.491381 9.116795 39 H 6.632121 8.682484 4.892001 3.495051 7.487241 40 H 5.126883 7.214451 2.524152 5.648954 6.214573 41 H 4.205595 4.556742 4.930911 10.716224 4.600302 42 H 7.149735 6.273180 8.285408 14.930586 7.160691 43 H 6.734061 6.123845 7.453806 14.712528 7.004688 44 H 3.259351 3.960017 4.091301 10.986331 4.117526 45 H 2.515497 4.185656 2.765586 9.230678 3.745529 46 H 5.641775 6.968415 2.991349 9.638849 6.671273 47 H 6.638332 7.928672 3.469660 10.542128 7.746929 48 H 6.090839 6.953591 4.180231 11.327966 6.995630 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386295 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896520 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673557 18 C 6.672468 4.387699 4.272788 3.671321 4.347500 19 C 10.377993 8.975813 8.934452 8.921990 9.263425 20 C 7.387300 5.369403 5.286381 4.934339 5.478752 21 C 8.374895 6.411885 6.531468 6.147078 6.769752 22 C 9.255038 7.492880 7.598792 7.345469 7.885336 23 C 9.259125 7.685855 7.634344 7.544826 7.934194 24 C 8.374619 6.841797 6.603043 6.599906 6.872077 25 C 7.397470 5.642478 5.347175 5.237729 5.561898 26 C 3.316203 2.517893 1.524982 2.537843 2.998740 27 C 3.735579 3.585939 2.534091 3.623081 3.665552 28 C 4.403947 4.727780 3.809470 4.770809 4.657945 29 C 4.715025 5.087903 4.353908 5.125972 5.096595 30 C 4.383779 4.399086 3.851566 4.424421 4.637560 31 C 3.688580 3.113803 2.564739 3.127536 3.617186 32 H 3.130946 4.457736 5.221270 6.632458 7.638487 33 H 1.081084 2.861277 3.589970 4.875660 5.919142 34 H 4.381110 2.658088 1.923804 2.480358 3.077306 35 H 4.916025 2.739055 2.169165 1.093557 2.154789 36 H 8.130259 5.747207 5.878398 4.951789 5.672671 37 H 8.615771 6.563352 6.822466 6.313260 7.047949 38 H 10.091275 8.353755 8.560449 8.276654 8.864355 39 H 8.625411 7.299629 6.944816 7.075911 7.213849 40 H 6.849660 5.155462 4.630773 4.613400 4.789711 41 H 4.018595 3.824972 2.724822 3.863038 3.818562 42 H 5.547993 6.136046 5.437771 6.176812 6.060454 43 H 5.032402 5.080074 4.700886 5.099369 5.350150 44 H 2.725434 1.091295 2.189206 2.816843 4.227859 45 H 3.301898 1.091380 2.177689 2.730024 4.176178 46 H 6.076317 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880677 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239193 6.556106 10.533278 7.373755 28 C 6.128310 8.532101 7.909046 11.868540 8.753723 29 C 6.579230 8.992133 8.556431 12.919285 9.552186 30 C 5.874462 8.221719 7.968683 12.739380 9.100331 31 C 4.532895 6.859826 6.616179 11.498360 7.771877 32 H 6.759485 7.926078 7.041871 8.887212 7.135327 33 H 5.733874 7.630287 7.224155 11.294918 8.086363 34 H 2.436321 4.187180 3.172126 7.107403 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768499 6.907815 42 H 7.643537 10.058875 9.632882 13.936941 10.622503 43 H 6.519903 8.782625 8.670870 13.633831 9.877282 44 H 3.386208 5.145611 5.014308 9.892347 6.135846 45 H 2.552531 3.923289 3.538357 8.138910 4.486216 46 H 2.767250 4.799252 4.189993 8.574637 5.085821 47 H 2.690992 4.482874 4.394826 9.432155 5.580346 48 H 3.436271 5.707382 5.404082 10.242606 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930656 6.719314 27 C 8.705469 9.614345 9.370981 8.149451 7.063852 28 C 10.088789 10.997929 10.730239 9.486769 8.425429 29 C 10.851021 11.859845 11.718469 10.529488 9.386771 30 C 10.333762 11.442485 11.463917 10.369441 9.137861 31 C 8.979629 10.112094 10.194819 9.152681 7.889553 32 H 7.905869 8.355982 8.091715 7.332453 6.823976 33 H 9.102249 10.066488 10.126411 9.223685 8.166984 34 H 5.112895 6.007120 5.854244 4.737404 3.545486 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676760 7.403523 6.419216 42 H 11.928310 12.926135 12.755881 11.546295 10.425416 43 H 11.064424 12.225354 12.329758 11.281034 10.016775 44 H 7.100217 8.259275 8.573377 7.796328 6.559594 45 H 5.426196 6.528692 6.830051 6.111397 4.920020 46 H 6.442883 7.429729 7.308392 6.150482 4.920331 47 H 6.778485 7.934065 8.088431 7.122537 5.810880 48 H 7.832890 8.935628 8.935817 7.822522 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645103 5.637778 6.466793 7.232395 7.238873 33 H 3.156644 3.668894 4.082663 4.086060 3.621162 34 H 3.196446 3.611172 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032401 9.217270 37 H 8.342478 9.148850 10.519221 11.167783 10.526098 38 H 10.060718 10.638001 12.023840 12.856388 12.392938 39 H 8.154356 8.188483 9.471597 10.606722 10.588462 40 H 5.900464 6.128599 7.467395 8.477621 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739533 3.988571 4.928011 4.985135 4.051208 45 H 3.462576 4.491582 5.717452 6.140468 5.434911 46 H 3.324001 3.654299 4.734720 5.439766 5.222877 47 H 4.008389 4.727614 5.639646 5.960348 5.406275 48 H 2.666763 3.192210 3.928300 4.235709 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495137 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005975 4.958761 0.000000 35 H 2.832799 7.123842 4.789504 3.483055 0.000000 36 H 7.857478 8.728038 8.554336 5.229408 5.206396 37 H 9.148618 8.359723 9.279012 5.640862 6.817414 38 H 11.046503 9.108886 10.906908 7.030403 8.943286 39 H 9.448897 7.389580 9.498279 5.025217 8.085039 40 H 7.131756 6.464422 7.579296 2.761434 5.629921 41 H 3.369445 5.293459 4.221923 3.170547 4.522595 42 H 3.390731 8.017012 4.853257 6.933334 6.064457 43 H 2.136240 8.028683 4.130989 6.557886 4.576314 44 H 2.806433 5.154480 2.687421 3.641695 2.564508 45 H 4.106444 4.594273 3.791853 2.555324 3.019876 46 H 4.248285 7.414980 6.252144 2.655723 3.062789 47 H 4.428780 8.594208 6.840482 3.887187 2.514403 48 H 3.065558 7.890610 5.742596 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811206 10.096625 7.340878 5.439269 42 H 11.095209 12.250930 13.927999 11.582120 9.496001 43 H 9.728924 11.173586 13.144601 11.552263 9.241162 44 H 6.036940 7.111101 9.066888 8.311471 6.116846 45 H 4.829006 5.526252 7.347001 6.683712 4.608223 46 H 5.810311 6.879194 8.455292 6.376677 4.040570 47 H 5.373037 6.965497 8.863765 7.540659 5.153442 48 H 6.703479 8.112983 9.925170 8.087691 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473498 5.985236 4.530371 0.000000 45 H 4.567428 7.199677 6.085403 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767555 4.406539 47 H 4.897051 6.874107 5.985676 4.912785 4.822193 48 H 3.556635 5.132398 4.544121 4.416970 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583137108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000013 -0.000007 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 94. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000049 0.000000023 -0.000000340 2 9 0.000000350 0.000000458 0.000000455 3 9 0.000000290 0.000000865 0.000000166 4 8 0.000000256 0.000000023 0.000000073 5 7 0.000000002 -0.000000190 0.000000460 6 7 0.000000014 0.000000289 0.000000414 7 7 0.000000574 0.000000045 0.000001118 8 7 -0.000000191 -0.000000015 -0.000000189 9 7 -0.000000500 -0.000001251 -0.000000718 10 6 0.000000385 -0.000000151 0.000000620 11 6 0.000000113 0.000000016 0.000000755 12 6 -0.000000104 -0.000000060 0.000000248 13 6 -0.000000064 0.000000339 -0.000000037 14 6 0.000000069 0.000000410 -0.000000157 15 6 0.000000110 0.000000359 -0.000000305 16 6 0.000000066 -0.000000152 -0.000000097 17 6 -0.000000159 -0.000000403 -0.000000177 18 6 -0.000000099 -0.000000350 -0.000000557 19 6 -0.000000157 -0.000001260 -0.000000357 20 6 -0.000000151 -0.000000616 -0.000000320 21 6 -0.000000266 -0.000000796 -0.000000361 22 6 -0.000000378 -0.000000933 -0.000000456 23 6 -0.000000385 -0.000000895 -0.000000629 24 6 -0.000000253 -0.000000711 -0.000000557 25 6 -0.000000216 -0.000000499 -0.000000412 26 6 -0.000000117 0.000000560 0.000000206 27 6 0.000000170 0.000000632 0.000000135 28 6 0.000000205 0.000000784 0.000000389 29 6 0.000000261 0.000000984 0.000000288 30 6 0.000000324 0.000000861 0.000000298 31 6 0.000000165 0.000000586 0.000000548 32 1 0.000000053 -0.000000235 0.000000689 33 1 0.000000152 0.000000362 0.000000595 34 1 -0.000000035 -0.000000020 0.000000077 35 1 -0.000000031 0.000000386 -0.000000075 36 1 -0.000000181 -0.000000488 -0.000000376 37 1 -0.000000254 -0.000000832 -0.000000351 38 1 -0.000000334 -0.000001176 -0.000000461 39 1 -0.000000256 -0.000000688 -0.000000529 40 1 -0.000000178 -0.000000350 -0.000000407 41 1 0.000000128 0.000000479 0.000000029 42 1 0.000000319 0.000001131 0.000000401 43 1 0.000000298 0.000000974 0.000000464 44 1 0.000000044 0.000000248 0.000000297 45 1 0.000000053 -0.000000220 0.000000205 46 1 -0.000000069 0.000000363 -0.000000404 47 1 -0.000000047 0.000000460 -0.000000418 48 1 0.000000073 0.000000653 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000100 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= 1.96D-11 DEPred=-2.56D-11 R=-7.63D-01 Trust test=-7.63D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.11421228D-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= 2.33368446D-03 Quartic linear search produced a step of -0.71972. 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 3.28471 -0.00000 -0.00000 0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 -0.00000 0.00000 3.24115 R3 2.56095 -0.00000 -0.00000 0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 -0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 -0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 0.00000 2.73119 R10 2.49761 -0.00000 -0.00000 0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 -0.00000 0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49711 R13 2.46523 -0.00000 -0.00000 0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 -0.00000 0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 -0.00000 0.00000 -0.00000 2.19770 R16 2.04430 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0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 -0.00000 0.00000 -0.00000 1.91340 A4 2.10955 0.00000 -0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 -0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 -0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 0.00000 1.96133 A9 2.01108 -0.00000 -0.00000 0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 -0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 -0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 -0.00000 0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 -0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 -0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 -0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 -0.00000 0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 0.00000 1.89545 A21 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D101 -3.12783 -0.00000 -0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 -0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 -0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 -0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 -0.00000 0.00000 -0.00043 D111 0.00110 0.00000 -0.00000 0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 -0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 -0.00000 -0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.419118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.977248 6.694371 2 9 0 -2.005379 10.811608 2.790463 3 9 0 2.380427 9.362866 -0.051221 4 8 0 1.084752 8.431533 4.468646 5 7 0 1.112908 11.206995 5.095358 6 7 0 2.111515 10.935099 5.962665 7 7 0 2.702804 12.624612 4.577925 8 7 0 -0.487057 7.380678 6.491405 9 7 0 3.763379 4.203131 11.978394 10 6 0 3.037978 11.809893 5.611622 11 6 0 1.483572 12.211743 4.279365 12 6 0 -0.111180 10.438714 5.109423 13 6 0 -0.054422 9.196622 4.176823 14 6 0 -1.350911 8.340588 4.375884 15 6 0 -1.363109 7.114366 3.453559 16 6 0 -1.472200 7.893354 5.806943 17 6 0 -2.182725 7.278565 8.051755 18 6 0 -0.862546 7.032626 7.771371 19 6 0 2.980403 4.686045 11.266888 20 6 0 0.125104 6.437947 8.682744 21 6 0 -0.109184 6.369119 10.064292 22 6 0 0.820813 5.793654 10.914435 23 6 0 2.016789 5.278601 10.393127 24 6 0 2.266423 5.349693 9.015733 25 6 0 1.326845 5.924534 8.174055 26 6 0 0.065207 9.648516 2.725255 27 6 0 1.182085 9.293447 1.967004 28 6 0 1.293240 9.720938 0.652485 29 6 0 0.324967 10.502240 0.040649 30 6 0 -0.793887 10.863898 0.784488 31 6 0 -0.902682 10.436145 2.097901 32 1 0 3.987964 11.865123 6.126173 33 1 0 0.841902 12.607211 3.504376 34 1 0 0.914041 7.995905 5.326337 35 1 0 -2.211649 8.972413 4.139676 36 1 0 -2.732899 7.070632 8.958191 37 1 0 -1.018907 6.784557 10.485367 38 1 0 0.632230 5.747681 11.981604 39 1 0 3.191817 4.952206 8.612747 40 1 0 1.515711 5.973330 7.107556 41 1 0 1.958471 8.684679 2.413067 42 1 0 0.446201 10.817715 -0.989489 43 1 0 -1.583710 11.472973 0.358731 44 1 0 -0.939515 11.090528 4.826713 45 1 0 -0.259680 10.114533 6.140910 46 1 0 -0.479552 6.497709 3.633355 47 1 0 -2.255038 6.509368 3.635955 48 1 0 -1.366246 7.421431 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642854 4.246170 4.793261 0.000000 5 N 5.441763 3.897767 5.612013 2.845479 0.000000 6 N 5.920261 5.198744 6.221821 3.090983 1.350321 7 N 7.628556 5.352475 5.672029 4.495770 2.192064 8 N 2.556261 5.270062 7.413331 2.768832 4.376018 9 N 9.350309 12.703095 13.162335 9.025007 10.171298 10 C 7.203500 5.864381 6.203878 4.066301 2.082285 11 C 6.599084 4.043511 5.260648 3.805899 1.346386 12 C 4.088020 3.017385 5.830763 2.422730 1.445284 13 C 4.036467 2.887283 4.881852 1.402939 2.499593 14 C 2.847954 3.007960 5.879387 2.439124 3.847640 15 C 3.716403 3.810749 5.599401 2.959283 5.057250 16 C 1.738193 4.230797 7.163818 2.935759 4.262553 17 C 1.715143 6.339956 9.530209 4.984416 5.918956 18 C 2.543650 6.355802 8.782928 4.081286 5.337492 19 C 8.190297 11.585781 12.261004 7.989885 9.170502 20 C 3.983503 7.641128 9.482814 4.759614 6.048876 21 C 4.700519 8.731544 10.839017 6.081964 7.041936 22 C 6.074956 9.958220 11.636893 6.969667 7.953065 23 C 6.765799 10.227048 11.220422 6.775629 8.001826 24 C 6.297189 9.318518 9.916058 5.618726 7.141983 25 C 4.981781 7.998142 8.977045 4.480369 6.117887 26 C 5.265521 2.375786 3.626384 2.357951 3.023892 27 C 6.424481 3.625302 2.348207 2.647750 3.667840 28 C 7.594248 4.079387 1.343648 4.033500 4.688285 29 C 7.840136 3.617692 2.351920 4.946945 5.164070 30 C 6.926090 2.344009 3.609401 4.797782 4.726223 31 C 5.605757 1.355196 4.068102 3.686298 3.693449 32 H 7.985875 6.939525 6.856068 4.792241 3.124365 33 H 6.789756 3.441056 5.053227 4.292444 2.136650 34 H 4.112712 4.783498 5.739076 0.977009 3.225523 35 H 2.843150 2.290319 6.229223 3.356639 4.118175 36 H 2.449579 7.250176 10.609898 6.048348 6.842602 37 H 4.424841 8.740813 11.367622 6.583224 7.290733 38 H 6.772131 10.820231 12.685213 7.990767 8.800882 39 H 7.122529 9.759222 9.755850 5.806807 7.471029 40 H 4.925248 7.378638 7.967733 3.632125 5.621605 41 H 6.562391 4.514240 2.590502 2.247860 3.777796 42 H 8.873689 4.505365 2.595797 5.991064 6.133629 43 H 7.366601 2.555098 4.509434 5.767361 5.456934 44 H 4.157035 2.315206 6.148258 3.360971 2.073204 45 H 3.491415 3.841728 6.773304 2.726986 2.042216 46 H 4.211113 4.652777 5.474002 2.623820 5.181772 47 H 3.465807 4.391635 6.574591 3.942371 5.961595 48 H 4.611164 3.471377 4.882538 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434642 6.429266 0.000000 9 N 9.178074 11.261132 7.633483 0.000000 10 C 1.321678 1.358174 5.728686 9.946097 0.000000 11 C 2.204004 1.321411 5.667070 11.340654 2.086282 12 C 2.432035 3.602659 3.376794 10.053729 3.471244 13 C 3.301942 4.417499 2.973570 10.018737 4.295437 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741657 6.939644 3.172838 10.364796 6.787841 16 C 4.703135 6.428526 1.304543 8.894709 5.976550 17 C 6.014568 8.032191 2.306601 7.760989 7.330957 18 C 5.229316 7.360715 1.378566 6.863255 6.534592 19 C 8.242597 10.384610 6.487647 1.162970 9.095854 20 C 5.618632 7.859318 2.462813 5.393771 6.839183 21 C 6.527099 8.782863 3.732501 4.832395 7.702787 22 C 7.253991 9.505537 4.877742 3.510052 8.320504 23 C 7.185676 9.394204 5.090325 2.592351 8.158640 24 C 6.367257 8.532819 4.251915 3.511816 7.342851 25 C 5.532785 7.727642 2.870872 4.834555 6.643154 26 C 4.040235 4.387078 4.430798 11.355584 4.673332 27 C 4.418616 4.497350 5.187959 11.523989 4.802091 28 C 5.508337 5.082055 6.537527 12.838380 5.656933 29 C 6.200758 5.544858 7.212197 13.928792 6.332940 30 C 5.938009 5.451342 6.692972 13.799929 6.235329 31 C 4.926535 4.892794 5.367635 12.579616 5.455476 32 H 2.100652 2.150704 6.345822 9.643913 1.081798 33 H 3.232811 2.148434 6.164829 12.287090 3.146260 34 H 3.236930 5.018438 1.923269 8.170296 4.374815 35 H 5.085781 6.138605 3.322419 10.949545 6.146259 36 H 6.882995 8.920778 3.350368 7.716594 8.183101 37 H 6.890672 9.102485 4.073077 5.635881 8.091088 38 H 8.082401 10.314742 5.836246 3.491381 9.116727 39 H 6.632118 8.682438 4.892001 3.495051 7.487209 40 H 5.126880 7.214414 2.524153 5.648955 6.214547 41 H 4.205646 4.556722 4.930909 10.716223 4.600332 42 H 7.149790 6.273216 8.285407 14.930586 7.160754 43 H 6.734098 6.123894 7.453805 14.712530 7.004740 44 H 3.259345 3.960025 4.091321 10.986355 4.117526 45 H 2.515485 4.185657 2.765594 9.230705 3.745523 46 H 5.641785 6.968396 2.991344 9.638840 6.671271 47 H 6.638333 7.928664 3.469659 10.542124 7.746925 48 H 6.090854 6.953587 4.180227 11.327959 6.995639 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545023 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969472 2.523073 1.504214 2.481359 17 C 7.211719 4.789066 4.819099 3.915589 4.673558 18 C 6.672452 4.387704 4.272788 3.671321 4.347498 19 C 10.377963 8.975826 8.934455 8.921990 9.263420 20 C 7.387279 5.369412 5.286382 4.934339 5.478749 21 C 8.374874 6.411890 6.531468 6.147078 6.769750 22 C 9.255013 7.492887 7.598793 7.345469 7.885332 23 C 9.259097 7.685867 7.634347 7.544825 7.934189 24 C 8.374590 6.841811 6.603047 6.599906 6.872070 25 C 7.397444 5.642491 5.347179 5.237729 5.561892 26 C 3.316194 2.517892 1.524981 2.537842 2.998738 27 C 3.735553 3.585940 2.534092 3.623080 3.665549 28 C 4.403929 4.727780 3.809470 4.770807 4.657942 29 C 4.715027 5.087901 4.353908 5.125970 5.096592 30 C 4.383796 4.399083 3.851565 4.424420 4.637558 31 C 3.688595 3.113799 2.564737 3.127535 3.617184 32 H 3.130947 4.457736 5.221279 6.632454 7.638491 33 H 1.081084 2.861280 3.589944 4.875656 5.919122 34 H 4.381073 2.658090 1.923804 2.480357 3.077307 35 H 4.916037 2.739053 2.169165 1.093557 2.154789 36 H 8.130256 5.747208 5.878397 4.951789 5.672672 37 H 8.615753 6.563353 6.822464 6.313259 7.047948 38 H 10.091251 8.353760 8.560449 8.276653 8.864353 39 H 8.625380 7.299646 6.944822 7.075911 7.213841 40 H 6.849634 5.155479 4.630780 4.613400 4.789703 41 H 4.018554 3.824975 2.724823 3.863037 3.818560 42 H 5.547997 6.136045 5.437770 6.176811 6.060451 43 H 5.032432 5.080070 4.700885 5.099367 5.350148 44 H 2.725447 1.091295 2.189207 2.816854 4.227866 45 H 3.301903 1.091380 2.177689 2.730015 4.176172 46 H 6.076295 4.224452 2.785718 2.169520 1.092367 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880666 4.241901 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767792 27 C 4.873461 7.239191 6.556104 10.533277 7.373753 28 C 6.128309 8.532100 7.909044 11.868539 8.753721 29 C 6.579229 8.992132 8.556429 12.919285 9.552185 30 C 5.874461 8.221719 7.968682 12.739381 9.100331 31 C 4.532895 6.859825 6.616178 11.498362 7.771878 32 H 6.759457 7.926019 7.041814 8.887142 7.135263 33 H 5.733876 7.630300 7.224153 11.294895 8.086353 34 H 2.436318 4.187176 3.172122 7.107403 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890204 7.135927 6.276849 9.768498 6.907813 42 H 7.643536 10.058873 9.632880 13.936941 10.622502 43 H 6.519902 8.782625 8.670870 13.633833 9.877283 44 H 3.386227 5.145632 5.014330 9.892371 6.135870 45 H 2.552524 3.923283 3.538362 8.138936 4.486230 46 H 2.767248 4.799250 4.189988 8.574628 5.085814 47 H 2.690992 4.482877 4.394826 9.432151 5.580345 48 H 3.436270 5.707383 5.404080 10.242599 6.527090 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038866 7.930658 6.719316 27 C 8.705466 9.614343 9.370980 8.149451 7.063852 28 C 10.088786 10.997926 10.730238 9.486769 8.425428 29 C 10.851019 11.859843 11.718468 10.529489 9.386771 30 C 10.333761 11.442485 11.463917 10.369443 9.137862 31 C 8.979629 10.112094 10.194820 9.152683 7.889555 32 H 7.905787 8.355898 8.091644 7.332400 6.823927 33 H 9.102244 10.066478 10.126390 9.223658 8.166961 34 H 5.112890 6.007116 5.854243 4.737406 3.545488 35 H 6.804306 8.074509 8.404141 7.546732 6.171444 36 H 2.932484 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051273 8.676758 7.403523 6.419216 42 H 11.928308 12.926134 12.755880 11.546295 10.425416 43 H 11.064424 12.225354 12.329759 11.281035 10.016776 44 H 7.100239 8.259297 8.573401 7.796352 6.559618 45 H 5.426206 6.528707 6.830074 6.111424 4.920045 46 H 6.442877 7.429722 7.308383 6.150472 4.920321 47 H 6.778486 7.934064 8.088428 7.122532 5.810875 48 H 7.832887 8.935624 8.935810 7.822514 6.540397 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645141 5.637833 6.466864 7.232469 7.238933 33 H 3.156605 3.668823 4.082593 4.086016 3.621151 34 H 3.196446 3.611174 4.996441 5.879390 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104272 36 H 7.302354 8.315328 9.603055 10.032399 9.217269 37 H 8.342476 9.148846 10.519217 11.167780 10.526096 38 H 10.060717 10.637998 12.023836 12.856386 12.392937 39 H 8.154359 8.188485 9.471598 10.606723 10.588464 40 H 5.900467 6.128601 7.467396 8.477622 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739524 3.988561 4.927998 4.985119 4.051192 45 H 3.462574 4.491587 5.717455 6.140465 5.434904 46 H 3.324003 3.654300 4.734721 5.439767 5.222878 47 H 4.008387 4.727611 5.639641 5.960343 5.406270 48 H 2.666759 3.192205 3.928295 4.235704 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495181 0.000000 33 H 3.120139 4.161997 0.000000 34 H 4.435995 5.005956 4.958718 0.000000 35 H 2.832799 7.123843 4.789523 3.483054 0.000000 36 H 7.857477 8.727971 8.554356 5.229404 5.206396 37 H 9.148617 8.359634 9.279016 5.640855 6.817415 38 H 11.046503 9.108793 10.906901 7.030399 8.943287 39 H 9.448900 7.389542 9.498245 5.025222 8.085040 40 H 7.131759 6.464393 7.579267 2.761441 5.629922 41 H 3.369445 5.293508 4.221841 3.170549 4.522595 42 H 3.390731 8.017094 4.853215 6.933335 6.064456 43 H 2.136240 8.028744 4.131001 6.557886 4.576314 44 H 2.806420 5.154478 2.687442 3.641701 2.564519 45 H 4.106435 4.594264 3.791864 2.555335 3.019861 46 H 4.248286 7.414983 6.252110 2.655726 3.062789 47 H 4.428776 8.594206 6.840470 3.887189 2.514400 48 H 3.065555 7.890625 5.742570 3.750283 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313412 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212962 8.811201 10.096621 7.340880 5.439271 42 H 11.095208 12.250927 13.927997 11.582121 9.496001 43 H 9.728923 11.173585 13.144601 11.552265 9.241164 44 H 6.036961 7.111122 9.066910 8.311495 6.116870 45 H 4.828998 5.526253 7.347014 6.683744 4.608251 46 H 5.810309 6.879190 8.455286 6.376666 4.040559 47 H 5.373040 6.965500 8.863765 7.540652 5.153435 48 H 6.703480 8.112982 9.925167 8.087681 5.702439 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473491 5.985219 4.530355 0.000000 45 H 4.567438 7.199675 6.085393 1.772528 0.000000 46 H 3.495124 6.394541 6.057687 4.767563 4.406540 47 H 4.897049 6.874102 5.985671 4.912793 4.822185 48 H 3.556629 5.132394 4.544119 4.416972 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722154 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2587811310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-115556.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000006 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3128 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1103 309. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000099 -0.000000168 2 9 0.000000233 0.000000547 0.000000370 3 9 0.000000221 0.000000889 0.000000239 4 8 0.000000018 0.000000075 0.000000050 5 7 -0.000000045 0.000000031 0.000000425 6 7 0.000000210 -0.000000275 0.000000552 7 7 0.000000104 -0.000000029 0.000000886 8 7 0.000000000 -0.000000145 -0.000000239 9 7 -0.000000359 -0.000001334 -0.000000586 10 6 0.000000204 -0.000000007 0.000000525 11 6 0.000000344 0.000000326 0.000000737 12 6 0.000000071 0.000000034 0.000000248 13 6 0.000000130 0.000000164 0.000000183 14 6 0.000000044 0.000000236 -0.000000141 15 6 -0.000000003 0.000000448 -0.000000306 16 6 -0.000000125 0.000000063 -0.000000228 17 6 -0.000000165 -0.000000315 -0.000000365 18 6 -0.000000216 -0.000000400 -0.000000210 19 6 -0.000000676 -0.000000936 -0.000000874 20 6 -0.000000199 -0.000000546 -0.000000399 21 6 -0.000000238 -0.000000825 -0.000000327 22 6 -0.000000113 -0.000001069 -0.000000529 23 6 -0.000000214 -0.000001009 -0.000000392 24 6 -0.000000286 -0.000000726 -0.000000282 25 6 -0.000000127 -0.000000550 -0.000000409 26 6 0.000000130 0.000000531 0.000000182 27 6 0.000000222 0.000000570 0.000000111 28 6 0.000000202 0.000000836 0.000000206 29 6 0.000000292 0.000000946 0.000000365 30 6 0.000000301 0.000000858 0.000000366 31 6 0.000000118 0.000000656 0.000000273 32 1 0.000000079 -0.000000289 0.000000718 33 1 0.000000224 0.000000321 0.000000786 34 1 -0.000000034 0.000000031 -0.000000072 35 1 0.000000071 0.000000390 -0.000000040 36 1 -0.000000177 -0.000000497 -0.000000374 37 1 -0.000000268 -0.000000824 -0.000000364 38 1 -0.000000371 -0.000001151 -0.000000529 39 1 -0.000000303 -0.000000653 -0.000000537 40 1 -0.000000172 -0.000000336 -0.000000429 41 1 0.000000106 0.000000478 0.000000099 42 1 0.000000329 0.000001135 0.000000419 43 1 0.000000308 0.000000979 0.000000460 44 1 0.000000082 0.000000140 0.000000384 45 1 0.000000038 -0.000000062 0.000000311 46 1 -0.000000003 0.000000358 -0.000000391 47 1 -0.000000014 0.000000422 -0.000000443 48 1 0.000000062 0.000000610 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001334 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000046 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= 2.73D-11 DEPred=-2.42D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.91951369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 -0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 -0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 -0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09423 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11694 0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00001 -0.00001 1.26254 D6 -0.84226 -0.00000 0.00000 -0.00001 -0.00001 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00001 -0.00001 -2.94040 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 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-0.00000 0.00123 D121 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.817364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977247 6.694370 2 9 0 -2.005366 10.811612 2.790475 3 9 0 2.380430 9.362865 -0.051221 4 8 0 1.084757 8.431518 4.468645 5 7 0 1.112913 11.207000 5.095346 6 7 0 2.111559 10.935088 5.962604 7 7 0 2.702767 12.624660 4.577900 8 7 0 -0.487056 7.380674 6.491409 9 7 0 3.763365 4.203123 11.978407 10 6 0 3.037994 11.809910 5.611554 11 6 0 1.483529 12.211783 4.279373 12 6 0 -0.111165 10.438703 5.109431 13 6 0 -0.054413 9.196614 4.176826 14 6 0 -1.350905 8.340586 4.375886 15 6 0 -1.363108 7.114364 3.453560 16 6 0 -1.472198 7.893351 5.806945 17 6 0 -2.182727 7.278563 8.051756 18 6 0 -0.862549 7.032621 7.771374 19 6 0 2.980390 4.686037 11.266899 20 6 0 0.125099 6.437942 8.682748 21 6 0 -0.109195 6.369109 10.064296 22 6 0 0.820800 5.793643 10.914441 23 6 0 2.016779 5.278593 10.393137 24 6 0 2.266418 5.349690 9.015744 25 6 0 1.326843 5.924531 8.174064 26 6 0 0.065215 9.648513 2.725259 27 6 0 1.182091 9.293443 1.967006 28 6 0 1.293246 9.720938 0.652487 29 6 0 0.324973 10.502244 0.040655 30 6 0 -0.793879 10.863903 0.784497 31 6 0 -0.902672 10.436146 2.097909 32 1 0 3.987999 11.865136 6.126070 33 1 0 0.841822 12.607269 3.504425 34 1 0 0.914047 7.995892 5.326336 35 1 0 -2.211640 8.972415 4.139678 36 1 0 -2.732904 7.070630 8.958189 37 1 0 -1.018920 6.784545 10.485368 38 1 0 0.632213 5.747668 11.981609 39 1 0 3.191814 4.952205 8.612760 40 1 0 1.515713 5.973330 7.107565 41 1 0 1.958477 8.684672 2.413066 42 1 0 0.446207 10.817721 -0.989482 43 1 0 -1.583701 11.472981 0.358743 44 1 0 -0.939511 11.090510 4.826736 45 1 0 -0.259645 10.114519 6.140919 46 1 0 -0.479552 6.497706 3.633353 47 1 0 -2.255037 6.509368 3.635957 48 1 0 -1.366246 7.421431 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642857 4.246170 4.793262 0.000000 5 N 5.441773 3.897746 5.612004 2.845496 0.000000 6 N 5.920300 5.198722 6.221758 3.090970 1.350321 7 N 7.628564 5.352434 5.672034 4.495812 2.192064 8 N 2.556261 5.270058 7.413337 2.768834 4.376033 9 N 9.350309 12.703089 13.162348 9.025009 10.171319 10 C 7.203532 5.864347 6.203825 4.066314 2.082285 11 C 6.599078 4.043474 5.260686 3.805948 1.346386 12 C 4.088020 3.017385 5.830763 2.422731 1.445284 13 C 4.036469 2.887283 4.881852 1.402939 2.499595 14 C 2.847954 3.007959 5.879387 2.439124 3.847642 15 C 3.716402 3.810750 5.599404 2.959279 5.057253 16 C 1.738193 4.230792 7.163820 2.935760 4.262562 17 C 1.715142 6.339950 9.530213 4.984420 5.918971 18 C 2.543650 6.355797 8.782934 4.081290 5.337510 19 C 8.190296 11.585775 12.261016 7.989888 9.170523 20 C 3.983503 7.641123 9.482822 4.759618 6.048897 21 C 4.700518 8.731539 10.839027 6.081970 7.041960 22 C 6.074956 9.958215 11.636904 6.969673 7.953089 23 C 6.765799 10.227043 11.220434 6.775633 8.001848 24 C 6.297189 9.318514 9.916069 5.618727 7.142001 25 C 4.981782 7.998137 8.977054 4.480370 6.117904 26 C 5.265521 2.375786 3.626384 2.357952 3.023881 27 C 6.424482 3.625302 2.348207 2.647751 3.667832 28 C 7.594248 4.079387 1.343648 4.033501 4.688272 29 C 7.840134 3.617692 2.351920 4.946946 5.164052 30 C 6.926086 2.344010 3.609401 4.797782 4.726202 31 C 5.605754 1.355196 4.068102 3.686299 3.693430 32 H 7.985919 6.939491 6.855987 4.792244 3.124365 33 H 6.789727 3.441016 5.053325 4.292509 2.136650 34 H 4.112716 4.783496 5.739078 0.977009 3.225541 35 H 2.843150 2.290315 6.229221 3.356638 4.118169 36 H 2.449579 7.250170 10.609901 6.048352 6.842618 37 H 4.424840 8.740808 11.367631 6.583232 7.290759 38 H 6.772130 10.820226 12.685224 7.990774 8.800909 39 H 7.122529 9.759218 9.755862 5.806806 7.471043 40 H 4.925249 7.378633 7.967741 3.632122 5.621617 41 H 6.562394 4.514240 2.590502 2.247861 3.777796 42 H 8.873686 4.505365 2.595797 5.991065 6.133609 43 H 7.366595 2.555099 4.509434 5.767361 5.456910 44 H 4.157012 2.315209 6.148271 3.360971 2.073202 45 H 3.491431 3.841738 6.773299 2.726978 2.042218 46 H 4.211114 4.652777 5.474004 2.623814 5.181777 47 H 3.465804 4.391638 6.574594 3.942367 5.961598 48 H 4.611162 3.471380 4.882541 3.359584 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434670 6.429298 0.000000 9 N 9.178111 11.261202 7.633483 0.000000 10 C 1.321678 1.358174 5.728722 9.946165 0.000000 11 C 2.204004 1.321411 5.667091 11.340697 2.086281 12 C 2.432037 3.602658 3.376789 10.053720 3.471245 13 C 3.301927 4.417510 2.973569 10.018735 4.295432 14 C 4.608446 5.901386 2.478528 10.053491 5.729356 15 C 5.741649 6.939657 3.172840 10.364800 6.787841 16 C 4.703159 6.428543 1.304543 8.894709 5.976574 17 C 6.014617 8.032215 2.306602 7.760988 7.331004 18 C 5.229360 7.360750 1.378567 6.863255 6.534642 19 C 8.242636 10.384676 6.487646 1.162970 9.095922 20 C 5.618677 7.859366 2.462813 5.393770 6.839242 21 C 6.527158 8.782914 3.732501 4.832394 7.702858 22 C 7.254047 9.505595 4.877742 3.510052 8.320578 23 C 7.185718 9.394267 5.090325 2.592351 8.158707 24 C 6.367285 8.532880 4.251915 3.511815 7.342907 25 C 5.532813 7.727696 2.870872 4.834554 6.643205 26 C 4.040197 4.387072 4.430799 11.355586 4.673302 27 C 4.418564 4.497358 5.187963 11.523997 4.802053 28 C 5.508279 5.082049 6.537531 12.838389 5.656881 29 C 6.200703 5.544830 7.212199 13.928798 6.332882 30 C 5.937965 5.451303 6.692971 13.799930 6.235275 31 C 4.926499 4.892764 5.367633 12.579616 5.455436 32 H 2.100652 2.150704 6.345864 9.644001 1.081798 33 H 3.232811 2.148434 6.164843 12.287126 3.146260 34 H 3.236934 5.018482 1.923272 8.170298 4.374841 35 H 5.085783 6.138593 3.322419 10.949544 6.146255 36 H 6.883051 8.920802 3.350368 7.716594 8.183154 37 H 6.890740 9.102531 4.073078 5.635881 8.091162 38 H 8.082463 10.314801 5.836246 3.491381 9.116806 39 H 6.632132 8.682501 4.892001 3.495050 7.487257 40 H 5.126891 7.214464 2.524153 5.648954 6.214584 41 H 4.205595 4.556751 4.930915 10.716233 4.600304 42 H 7.149732 6.273184 8.285409 14.930593 7.160690 43 H 6.734057 6.123843 7.453804 14.712530 7.004684 44 H 3.259352 3.960016 4.091300 10.986334 4.117526 45 H 2.515500 4.185657 2.765586 9.230682 3.745531 46 H 5.641774 6.968420 2.991349 9.638847 6.671275 47 H 6.638332 7.928674 3.469659 10.542125 7.746929 48 H 6.090836 6.953593 4.180230 11.327964 6.995629 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386299 1.554270 0.000000 14 C 4.798906 2.545022 1.566302 0.000000 15 C 5.896523 3.919247 2.563506 1.534423 0.000000 16 C 5.451481 2.969470 2.523073 1.504214 2.481359 17 C 7.211724 4.789064 4.819100 3.915589 4.673558 18 C 6.672470 4.387700 4.272789 3.671321 4.347500 19 C 10.378003 8.975817 8.934454 8.921990 9.263423 20 C 7.387306 5.369405 5.286382 4.934340 5.478752 21 C 8.374899 6.411887 6.531469 6.147079 6.769752 22 C 9.255044 7.492882 7.598794 7.345470 7.885335 23 C 9.259134 7.685859 7.634346 7.544826 7.934193 24 C 8.374630 6.841801 6.603045 6.599906 6.872076 25 C 7.397479 5.642481 5.347177 5.237729 5.561897 26 C 3.316208 2.517892 1.524982 2.537842 2.998740 27 C 3.735587 3.585940 2.534092 3.623080 3.665551 28 C 4.403955 4.727780 3.809470 4.770808 4.657945 29 C 4.715030 5.087902 4.353908 5.125970 5.096594 30 C 4.383780 4.399084 3.851565 4.424418 4.637559 31 C 3.688581 3.113800 2.564738 3.127533 3.617185 32 H 3.130946 4.457737 5.221269 6.632458 7.638487 33 H 1.081084 2.861277 3.589976 4.875662 5.919147 34 H 4.381115 2.658088 1.923803 2.480358 3.077306 35 H 4.916024 2.739053 2.169164 1.093557 2.154789 36 H 8.130257 5.747206 5.878398 4.951789 5.672671 37 H 8.615772 6.563352 6.822467 6.313260 7.047948 38 H 10.091281 8.353757 8.560451 8.276654 8.864354 39 H 8.625424 7.299633 6.944819 7.075911 7.213847 40 H 6.849671 5.155466 4.630776 4.613401 4.789710 41 H 4.018605 3.824974 2.724823 3.863039 3.818562 42 H 5.547998 6.136045 5.437770 6.176810 6.060453 43 H 5.032401 5.080071 4.700885 5.099365 5.350149 44 H 2.725433 1.091295 2.189206 2.816841 4.227858 45 H 3.301897 1.091380 2.177689 2.730023 4.176177 46 H 6.076323 4.224449 2.785715 2.169520 1.092367 47 H 6.848971 4.712429 3.515193 2.172167 1.093082 48 H 5.880680 4.241902 2.830541 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230802 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544714 4.944160 3.764458 2.453139 2.424959 25 C 4.161025 3.763701 2.486656 3.719370 1.402333 26 C 3.865361 6.248318 5.759072 10.299710 6.767794 27 C 4.873463 7.239194 6.556108 10.533284 7.373759 28 C 6.128310 8.532102 7.909048 11.868547 8.753727 29 C 6.579229 8.992131 8.556431 12.919290 9.552188 30 C 5.874459 8.221715 7.968681 12.739383 9.100331 31 C 4.532892 6.859822 6.616177 11.498361 7.771877 32 H 6.759487 7.926083 7.041877 8.887230 7.135337 33 H 5.733874 7.630283 7.224156 11.294928 8.086367 34 H 2.436321 4.187181 3.172127 7.107405 3.783537 35 H 2.119182 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607431 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070628 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675817 3.408379 40 H 3.782288 4.034054 2.686795 4.593742 2.151946 41 H 4.890208 7.135933 6.276856 9.768508 6.907821 42 H 7.643535 10.058872 9.632882 13.936947 10.622505 43 H 6.519899 8.782620 8.670867 13.633832 9.877281 44 H 3.386205 5.145607 5.014307 9.892350 6.135847 45 H 2.552529 3.923288 3.538356 8.138913 4.486217 46 H 2.767250 4.799252 4.189992 8.574634 5.085820 47 H 2.690992 4.482875 4.394825 9.432153 5.580345 48 H 3.436271 5.707382 5.404082 10.242604 6.527093 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040297 9.082600 9.038868 7.930660 6.719317 27 C 8.705473 9.614350 9.370988 8.149458 7.063858 28 C 10.088793 10.997934 10.730246 9.486777 8.425435 29 C 10.851023 11.859848 11.718473 10.529494 9.386775 30 C 10.333761 11.442486 11.463919 10.369444 9.137863 31 C 8.979628 10.112093 10.194820 9.152683 7.889554 32 H 7.905880 8.355996 8.091731 7.332468 6.823988 33 H 9.102251 10.066493 10.126419 9.223696 8.166992 34 H 5.112897 6.007122 5.854246 4.737407 3.545489 35 H 6.804306 8.074509 8.404141 7.546732 6.171444 36 H 2.932482 4.252814 5.275410 5.287548 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257022 9.051283 8.676768 7.403532 6.419224 42 H 11.928312 12.926139 12.755887 11.546301 10.425421 43 H 11.064422 12.225353 12.329758 11.281035 10.016775 44 H 7.100217 8.259276 8.573380 7.796331 6.559596 45 H 5.426197 6.528694 6.830054 6.111400 4.920022 46 H 6.442882 7.429728 7.308391 6.150481 4.920329 47 H 6.778485 7.934064 8.088430 7.122536 5.810878 48 H 7.832890 8.935627 8.935816 7.822521 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645101 5.637778 6.466792 7.232393 7.238869 33 H 3.156652 3.668908 4.082676 4.086070 3.621167 34 H 3.196447 3.611175 4.996443 5.879391 5.636559 35 H 2.764373 4.042397 5.000501 5.057348 4.104267 36 H 7.302354 8.315331 9.603057 10.032398 9.217265 37 H 8.342479 9.148853 10.519224 11.167783 10.526096 38 H 10.060720 10.638005 12.023844 12.856390 12.392937 39 H 8.154360 8.188491 9.471606 10.606729 10.588466 40 H 5.900467 6.128605 7.467401 8.477626 8.320643 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739532 3.988571 4.928011 4.985133 4.051204 45 H 3.462575 4.491583 5.717452 6.140467 5.434909 46 H 3.324002 3.654301 4.734722 5.439767 5.222878 47 H 4.008388 4.727613 5.639644 5.960345 5.406272 48 H 2.666762 3.192208 3.928298 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495133 0.000000 33 H 3.120148 4.161997 0.000000 34 H 4.435995 5.005977 4.958767 0.000000 35 H 2.832794 7.123841 4.789503 3.483055 0.000000 36 H 7.857474 8.728043 8.554332 5.229409 5.206396 37 H 9.148616 8.359732 9.279011 5.640863 6.817415 38 H 11.046503 9.108899 10.906911 7.030405 8.943287 39 H 9.448900 7.389597 9.498292 5.025220 8.085040 40 H 7.131758 6.464434 7.579307 2.761437 5.629922 41 H 3.369445 5.293459 4.221938 3.170551 4.522594 42 H 3.390731 8.017010 4.853266 6.933336 6.064452 43 H 2.136240 8.028679 4.130990 6.557886 4.576309 44 H 2.806430 5.154481 2.687418 3.641694 2.564505 45 H 4.106441 4.594275 3.791851 2.555323 3.019876 46 H 4.248286 7.414981 6.252153 2.655724 3.062789 47 H 4.428778 8.594208 6.840486 3.887188 2.514403 48 H 3.065558 7.890608 5.742602 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313409 0.000000 38 H 4.713311 2.457659 0.000000 39 H 6.301534 4.959275 4.305050 0.000000 40 H 4.762313 4.300231 4.958608 2.473383 0.000000 41 H 8.212967 8.811211 10.096632 7.340888 5.439277 42 H 11.095206 12.250930 13.928002 11.582128 9.496006 43 H 9.728918 11.173582 13.144599 11.552266 9.241164 44 H 6.036936 7.111101 9.066889 8.311474 6.116848 45 H 4.829004 5.526252 7.347003 6.683715 4.608226 46 H 5.810311 6.879193 8.455291 6.376675 4.040569 47 H 5.373037 6.965496 8.863763 7.540657 5.153441 48 H 6.703479 8.112983 9.925169 8.087689 5.702446 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473499 5.985234 4.530367 0.000000 45 H 4.567430 7.199676 6.085400 1.772527 0.000000 46 H 3.495125 6.394542 6.057687 4.767554 4.406538 47 H 4.897051 6.874105 5.985673 4.912782 4.822192 48 H 3.556632 5.132396 4.544121 4.416969 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297527 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2581349193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000002 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3108 758. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000068 -0.000000021 -0.000000391 2 9 0.000000199 0.000000555 0.000000296 3 9 0.000000279 0.000000881 0.000000168 4 8 0.000000147 0.000000130 -0.000000032 5 7 0.000000317 -0.000000086 0.000000567 6 7 -0.000000121 0.000000187 0.000000272 7 7 0.000000585 0.000000166 0.000000911 8 7 -0.000000275 -0.000000065 -0.000000261 9 7 -0.000000487 -0.000001239 -0.000000712 10 6 0.000000168 -0.000000312 0.000000844 11 6 -0.000000124 -0.000000103 0.000000713 12 6 0.000000014 0.000000081 0.000000444 13 6 -0.000000110 0.000000440 -0.000000087 14 6 -0.000000012 0.000000386 -0.000000086 15 6 0.000000094 0.000000339 -0.000000293 16 6 0.000000108 -0.000000141 -0.000000043 17 6 -0.000000163 -0.000000415 -0.000000136 18 6 -0.000000017 -0.000000281 -0.000000609 19 6 -0.000000138 -0.000001301 -0.000000328 20 6 -0.000000168 -0.000000615 -0.000000336 21 6 -0.000000292 -0.000000786 -0.000000342 22 6 -0.000000430 -0.000000919 -0.000000434 23 6 -0.000000351 -0.000000899 -0.000000646 24 6 -0.000000246 -0.000000706 -0.000000592 25 6 -0.000000221 -0.000000498 -0.000000450 26 6 0.000000108 0.000000473 0.000000233 27 6 0.000000039 0.000000636 0.000000261 28 6 0.000000262 0.000000741 0.000000387 29 6 0.000000234 0.000000991 0.000000300 30 6 0.000000238 0.000000890 0.000000343 31 6 0.000000334 0.000000579 0.000000463 32 1 0.000000132 -0.000000225 0.000000716 33 1 0.000000185 0.000000365 0.000000578 34 1 0.000000019 -0.000000057 0.000000035 35 1 0.000000019 0.000000281 -0.000000011 36 1 -0.000000200 -0.000000486 -0.000000352 37 1 -0.000000249 -0.000000834 -0.000000352 38 1 -0.000000341 -0.000001170 -0.000000446 39 1 -0.000000248 -0.000000686 -0.000000538 40 1 -0.000000179 -0.000000343 -0.000000393 41 1 0.000000146 0.000000463 0.000000042 42 1 0.000000320 0.000001136 0.000000388 43 1 0.000000300 0.000000984 0.000000442 44 1 0.000000153 0.000000194 0.000000368 45 1 0.000000083 -0.000000161 0.000000169 46 1 -0.000000074 0.000000363 -0.000000407 47 1 -0.000000033 0.000000454 -0.000000434 48 1 0.000000065 0.000000633 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001301 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000069 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= -2.68D-11 DEPred=-1.82D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-5.45663483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65060 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 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 0.000244 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.826011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977252 6.694372 2 9 0 -2.005380 10.811605 2.790460 3 9 0 2.380428 9.362863 -0.051220 4 8 0 1.084751 8.431538 4.468650 5 7 0 1.112905 11.206998 5.095360 6 7 0 2.111503 10.935108 5.962680 7 7 0 2.702810 12.624607 4.577930 8 7 0 -0.487056 7.380681 6.491405 9 7 0 3.763381 4.203125 11.978388 10 6 0 3.037972 11.809898 5.611638 11 6 0 1.483580 12.211737 4.279360 12 6 0 -0.111185 10.438719 5.109420 13 6 0 -0.054423 9.196625 4.176823 14 6 0 -1.350911 8.340590 4.375884 15 6 0 -1.363109 7.114367 3.453561 16 6 0 -1.472200 7.893356 5.806944 17 6 0 -2.182723 7.278569 8.051757 18 6 0 -0.862545 7.032628 7.771371 19 6 0 2.980405 4.686040 11.266882 20 6 0 0.125106 6.437948 8.682743 21 6 0 -0.109181 6.369121 10.064292 22 6 0 0.820818 5.793654 10.914433 23 6 0 2.016791 5.278598 10.393123 24 6 0 2.266423 5.349689 9.015728 25 6 0 1.326845 5.924532 8.174052 26 6 0 0.065206 9.648516 2.725255 27 6 0 1.182085 9.293447 1.967005 28 6 0 1.293241 9.720935 0.652485 29 6 0 0.324967 10.502235 0.040647 30 6 0 -0.793888 10.863893 0.784485 31 6 0 -0.902683 10.436142 2.097899 32 1 0 3.987952 11.865131 6.126199 33 1 0 0.841919 12.607199 3.504361 34 1 0 0.914039 7.995911 5.326341 35 1 0 -2.211650 8.972414 4.139675 36 1 0 -2.732897 7.070635 8.958192 37 1 0 -1.018902 6.784562 10.485368 38 1 0 0.632236 5.747683 11.981602 39 1 0 3.191814 4.952199 8.612740 40 1 0 1.515708 5.973327 7.107552 41 1 0 1.958472 8.684680 2.413069 42 1 0 0.446200 10.817707 -0.989491 43 1 0 -1.583712 11.472966 0.358727 44 1 0 -0.939517 11.090534 4.826704 45 1 0 -0.259689 10.114541 6.140906 46 1 0 -0.479552 6.497711 3.633357 47 1 0 -2.255037 6.509369 3.635957 48 1 0 -1.366247 7.421432 2.404884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918726 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246169 4.793263 0.000000 5 N 5.441761 3.897768 5.612016 2.845476 0.000000 6 N 5.920251 5.198745 6.221838 3.090988 1.350321 7 N 7.628554 5.352484 5.672031 4.495763 2.192064 8 N 2.556260 5.270061 7.413329 2.768830 4.376017 9 N 9.350309 12.703095 13.162330 9.025004 10.171300 10 C 7.203492 5.864386 6.203894 4.066301 2.082285 11 C 6.599086 4.043517 5.260641 3.805890 1.346386 12 C 4.088019 3.017382 5.830763 2.422730 1.445284 13 C 4.036466 2.887281 4.881852 1.402940 2.499593 14 C 2.847954 3.007958 5.879386 2.439125 3.847640 15 C 3.716404 3.810746 5.599401 2.959285 5.057250 16 C 1.738193 4.230795 7.163817 2.935757 4.262552 17 C 1.715143 6.339956 9.530208 4.984414 5.918953 18 C 2.543650 6.355801 8.782926 4.081283 5.337490 19 C 8.190297 11.585781 12.260998 7.989882 9.170504 20 C 3.983503 7.641128 9.482811 4.759611 6.048876 21 C 4.700520 8.731544 10.839014 6.081960 7.041934 22 C 6.074957 9.958220 11.636889 6.969663 7.953064 23 C 6.765799 10.227048 11.220417 6.775626 8.001827 24 C 6.297189 9.318518 9.916053 5.618724 7.141986 25 C 4.981781 7.998141 8.977041 4.480368 6.117889 26 C 5.265521 2.375785 3.626384 2.357951 3.023894 27 C 6.424480 3.625302 2.348207 2.647751 3.667842 28 C 7.594247 4.079387 1.343648 4.033501 4.688288 29 C 7.840136 3.617692 2.351920 4.946946 5.164074 30 C 6.926089 2.344010 3.609401 4.797782 4.726227 31 C 5.605757 1.355195 4.068102 3.686298 3.693451 32 H 7.985864 6.939531 6.856091 4.792244 3.124366 33 H 6.789762 3.441064 5.053205 4.292431 2.136650 34 H 4.112709 4.783496 5.739078 0.977009 3.225520 35 H 2.843150 2.290317 6.229224 3.356640 4.118175 36 H 2.449580 7.250176 10.609897 6.048345 6.842600 37 H 4.424843 8.740813 11.367619 6.583220 7.290729 38 H 6.772133 10.820232 12.685208 7.990763 8.800881 39 H 7.122528 9.759222 9.755845 5.806806 7.471033 40 H 4.925247 7.378636 7.967729 3.632125 5.621608 41 H 6.562390 4.514240 2.590502 2.247862 3.777797 42 H 8.873688 4.505365 2.595797 5.991065 6.133633 43 H 7.366600 2.555099 4.509434 5.767361 5.456938 44 H 4.157040 2.315201 6.148254 3.360971 2.073204 45 H 3.491411 3.841722 6.773305 2.726987 2.042216 46 H 4.211113 4.652774 5.474001 2.623823 5.181772 47 H 3.465807 4.391632 6.574591 3.942372 5.961595 48 H 4.611164 3.471373 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434638 6.429261 0.000000 9 N 9.178074 11.261125 7.633483 0.000000 10 C 1.321677 1.358174 5.728680 9.946091 0.000000 11 C 2.204004 1.321411 5.667068 11.340652 2.086282 12 C 2.432035 3.602660 3.376797 10.053736 3.471245 13 C 3.301946 4.417498 2.973569 10.018737 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741661 6.939643 3.172836 10.364792 6.787843 16 C 4.703131 6.428524 1.304543 8.894709 5.976545 17 C 6.014558 8.032187 2.306601 7.760989 7.330947 18 C 5.229309 7.360709 1.378566 6.863255 6.534583 19 C 8.242597 10.384603 6.487646 1.162970 9.095848 20 C 5.618626 7.859312 2.462813 5.393771 6.839175 21 C 6.527089 8.782856 3.732501 4.832395 7.702775 22 C 7.253984 9.505529 4.877742 3.510052 8.320493 23 C 7.185674 9.394197 5.090325 2.592351 8.158633 24 C 6.367261 8.532814 4.251915 3.511815 7.342848 25 C 5.532787 7.727638 2.870872 4.834555 6.643151 26 C 4.040244 4.387081 4.430797 11.355583 4.673341 27 C 4.418629 4.497351 5.187957 11.523986 4.802102 28 C 5.508352 5.082059 6.537525 12.838376 5.656947 29 C 6.200771 5.544866 7.212196 13.928788 6.332955 30 C 5.938019 5.451352 6.692970 13.799927 6.235341 31 C 4.926542 4.892802 5.367633 12.579615 5.455485 32 H 2.100653 2.150704 6.345815 9.643904 1.081798 33 H 3.232811 2.148435 6.164828 12.287089 3.146260 34 H 3.236932 5.018431 1.923266 8.170294 4.374812 35 H 5.085781 6.138607 3.322419 10.949545 6.146260 36 H 6.882983 8.920774 3.350368 7.716594 8.183090 37 H 6.890659 9.102477 4.073077 5.635881 8.091074 38 H 8.082391 10.314733 5.836246 3.491380 9.116713 39 H 6.632126 8.682434 4.892001 3.495051 7.487210 40 H 5.126888 7.214411 2.524153 5.648955 6.214548 41 H 4.205661 4.556719 4.930907 10.716219 4.600342 42 H 7.149804 6.273225 8.285405 14.930582 7.160770 43 H 6.734107 6.123906 7.453804 14.712529 7.004752 44 H 3.259343 3.960027 4.091327 10.986366 4.117526 45 H 2.515481 4.185657 2.765599 9.230716 3.745521 46 H 5.641791 6.968393 2.991343 9.638836 6.671274 47 H 6.638334 7.928663 3.469657 10.542119 7.746926 48 H 6.090860 6.953588 4.180226 11.327955 6.995645 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386277 1.554270 0.000000 14 C 4.798899 2.545023 1.566302 0.000000 15 C 5.896505 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969474 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672451 4.387707 4.272788 3.671321 4.347497 19 C 10.377960 8.975833 8.934455 8.921989 9.263416 20 C 7.387277 5.369416 5.286382 4.934339 5.478747 21 C 8.374872 6.411894 6.531467 6.147078 6.769749 22 C 9.255011 7.492892 7.598792 7.345469 7.885330 23 C 9.259094 7.685873 7.634347 7.544825 7.934186 24 C 8.374588 6.841819 6.603048 6.599905 6.872066 25 C 7.397442 5.642498 5.347180 5.237728 5.561888 26 C 3.316192 2.517891 1.524981 2.537841 2.998737 27 C 3.735546 3.585940 2.534092 3.623079 3.665549 28 C 4.403925 4.727779 3.809470 4.770807 4.657941 29 C 4.715027 5.087899 4.353907 5.125969 5.096590 30 C 4.383799 4.399081 3.851564 4.424418 4.637555 31 C 3.688598 3.113797 2.564736 3.127533 3.617182 32 H 3.130947 4.457736 5.221282 6.632454 7.638495 33 H 1.081084 2.861281 3.589938 4.875655 5.919116 34 H 4.381066 2.658091 1.923805 2.480358 3.077309 35 H 4.916040 2.739052 2.169165 1.093557 2.154789 36 H 8.130257 5.747209 5.878397 4.951789 5.672671 37 H 8.615752 6.563355 6.822463 6.313260 7.047948 38 H 10.091249 8.353765 8.560449 8.276653 8.864351 39 H 8.625377 7.299654 6.944823 7.075910 7.213836 40 H 6.849632 5.155486 4.630781 4.613399 4.789699 41 H 4.018544 3.824976 2.724824 3.863038 3.818561 42 H 5.547997 6.136043 5.437769 6.176809 6.060449 43 H 5.032438 5.080068 4.700884 5.099365 5.350145 44 H 2.725450 1.091295 2.189207 2.816855 4.227867 45 H 3.301904 1.091380 2.177689 2.730013 4.176171 46 H 6.076290 4.224453 2.785718 2.169521 1.092366 47 H 6.848958 4.712429 3.515193 2.172166 1.093082 48 H 5.880663 4.241900 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029352 2.503056 3.718134 1.402963 22 C 5.979392 4.406943 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248317 5.759069 10.299706 6.767791 27 C 4.873460 7.239190 6.556102 10.533274 7.373751 28 C 6.128308 8.532098 7.909042 11.868535 8.753718 29 C 6.579228 8.992131 8.556427 12.919282 9.552183 30 C 5.874460 8.221718 7.968681 12.739380 9.100330 31 C 4.532894 6.859825 6.616177 11.498361 7.771877 32 H 6.759451 7.926005 7.041803 8.887132 7.135251 33 H 5.733877 7.630306 7.224154 11.294894 8.086354 34 H 2.436316 4.187172 3.172119 7.107400 3.783530 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742442 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674285 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408379 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890204 7.135926 6.276847 9.768494 6.907810 42 H 7.643535 10.058872 9.632878 13.936938 10.622500 43 H 6.519901 8.782624 8.670869 13.633832 9.877282 44 H 3.386232 5.145639 5.014337 9.892382 6.135878 45 H 2.552524 3.923283 3.538366 8.138947 4.486238 46 H 2.767247 4.799249 4.189986 8.574623 5.085812 47 H 2.690992 4.482876 4.394824 9.432147 5.580343 48 H 3.436270 5.707383 5.404079 10.242596 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040293 9.082596 9.038864 7.930657 6.719314 27 C 8.705464 9.614339 9.370977 8.149448 7.063850 28 C 10.088784 10.997922 10.730234 9.486765 8.425425 29 C 10.851017 11.859841 11.718465 10.529486 9.386768 30 C 10.333761 11.442484 11.463916 10.369441 9.137861 31 C 8.979628 10.112093 10.194819 9.152682 7.889554 32 H 7.905770 8.355881 8.091634 7.332395 6.823922 33 H 9.102247 10.066480 10.126390 9.223656 8.166959 34 H 5.112886 6.007112 5.854241 4.737405 3.545487 35 H 6.804307 8.074510 8.404142 7.546732 6.171444 36 H 2.932485 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257010 9.051269 8.676754 7.403519 6.419213 42 H 11.928306 12.926131 12.755877 11.546292 10.425413 43 H 11.064423 12.225354 12.329758 11.281034 10.016774 44 H 7.100248 8.259307 8.573411 7.796362 6.559627 45 H 5.426212 6.528714 6.830084 6.111436 4.920055 46 H 6.442875 7.429719 7.308379 6.150468 4.920317 47 H 6.778485 7.934062 8.088424 7.122527 5.810871 48 H 7.832886 8.935622 8.935807 7.822510 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645152 5.637849 6.466884 7.232489 7.238949 33 H 3.156595 3.668805 4.082574 4.086004 3.621147 34 H 3.196447 3.611175 4.996442 5.879390 5.636558 35 H 2.764376 4.042399 5.000504 5.057352 4.104271 36 H 7.302353 8.315327 9.603054 10.032399 9.217269 37 H 8.342475 9.148844 10.519215 11.167779 10.526096 38 H 10.060715 10.637994 12.023833 12.856383 12.392936 39 H 8.154358 8.188482 9.471594 10.606720 10.588462 40 H 5.900466 6.128599 7.467393 8.477619 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988558 4.927993 4.985114 4.051186 45 H 3.462573 4.491587 5.717455 6.140464 5.434901 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008386 4.727611 5.639640 5.960341 5.406268 48 H 2.666758 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495192 0.000000 33 H 3.120137 4.161998 0.000000 34 H 4.435994 5.005954 4.958709 0.000000 35 H 2.832798 7.123844 4.789527 3.483054 0.000000 36 H 7.857477 8.727954 8.554363 5.229400 5.206397 37 H 9.148617 8.359613 9.279020 5.640850 6.817416 38 H 11.046502 9.108773 10.906904 7.030394 8.943288 39 H 9.448899 7.389543 9.498240 5.025222 8.085039 40 H 7.131757 6.464395 7.579264 2.761442 5.629921 41 H 3.369445 5.293523 4.221820 3.170551 4.522597 42 H 3.390731 8.017116 4.853203 6.933336 6.064456 43 H 2.136241 8.028759 4.131002 6.557886 4.576313 44 H 2.806415 5.154477 2.687449 3.641703 2.564520 45 H 4.106431 4.594261 3.791867 2.555337 3.019856 46 H 4.248283 7.414988 6.252101 2.655729 3.062789 47 H 4.428774 8.594208 6.840467 3.887191 2.514400 48 H 3.065552 7.890633 5.742563 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713315 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212961 8.811198 10.096617 7.340876 5.439269 42 H 11.095207 12.250926 13.927994 11.582117 9.495998 43 H 9.728923 11.173585 13.144601 11.552263 9.241162 44 H 6.036969 7.111130 9.066919 8.311505 6.116878 45 H 4.828998 5.526257 7.347020 6.683757 4.608263 46 H 5.810308 6.879189 8.455283 6.376660 4.040554 47 H 5.373039 6.965500 8.863763 7.540646 5.153429 48 H 6.703480 8.112982 9.925165 8.087677 5.702435 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473490 5.985213 4.530349 0.000000 45 H 4.567440 7.199673 6.085389 1.772528 0.000000 46 H 3.495125 6.394538 6.057684 4.767564 4.406541 47 H 4.897050 6.874099 5.985667 4.912794 4.822183 48 H 3.556631 5.132391 4.544115 4.416970 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722154 0.0655086 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2588972015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000004 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3284 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2206 1118. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000105 -0.000000144 -0.000000073 2 9 0.000000164 0.000000601 0.000000279 3 9 0.000000208 0.000000894 0.000000255 4 8 -0.000000151 0.000000186 0.000000052 5 7 0.000000189 0.000000179 0.000000522 6 7 0.000000151 -0.000000502 0.000000542 7 7 -0.000000127 0.000000106 0.000000530 8 7 0.000000032 -0.000000236 -0.000000226 9 7 -0.000000350 -0.000001341 -0.000000573 10 6 -0.000000034 -0.000000155 0.000000732 11 6 0.000000267 0.000000292 0.000000695 12 6 0.000000261 0.000000154 0.000000294 13 6 0.000000258 0.000000087 0.000000271 14 6 0.000000050 0.000000139 -0.000000058 15 6 -0.000000074 0.000000507 -0.000000338 16 6 -0.000000113 0.000000163 -0.000000256 17 6 -0.000000126 -0.000000301 -0.000000460 18 6 -0.000000199 -0.000000422 -0.000000048 19 6 -0.000000556 -0.000000997 -0.000000795 20 6 -0.000000253 -0.000000503 -0.000000414 21 6 -0.000000226 -0.000000787 -0.000000460 22 6 -0.000000218 -0.000001046 -0.000000501 23 6 -0.000000270 -0.000000984 -0.000000393 24 6 -0.000000285 -0.000000694 -0.000000411 25 6 -0.000000197 -0.000000551 -0.000000417 26 6 0.000000273 0.000000487 0.000000122 27 6 0.000000206 0.000000535 0.000000138 28 6 0.000000211 0.000000849 0.000000147 29 6 0.000000322 0.000000941 0.000000361 30 6 0.000000227 0.000000877 0.000000444 31 6 0.000000116 0.000000687 0.000000141 32 1 0.000000159 -0.000000291 0.000000733 33 1 0.000000347 0.000000286 0.000000899 34 1 -0.000000032 0.000000061 -0.000000216 35 1 0.000000141 0.000000360 0.000000003 36 1 -0.000000188 -0.000000499 -0.000000360 37 1 -0.000000263 -0.000000828 -0.000000363 38 1 -0.000000366 -0.000001156 -0.000000500 39 1 -0.000000268 -0.000000666 -0.000000523 40 1 -0.000000152 -0.000000332 -0.000000411 41 1 0.000000086 0.000000484 0.000000120 42 1 0.000000340 0.000001136 0.000000413 43 1 0.000000312 0.000000982 0.000000448 44 1 0.000000127 0.000000102 0.000000461 45 1 0.000000006 0.000000010 0.000000311 46 1 0.000000037 0.000000354 -0.000000368 47 1 0.000000005 0.000000401 -0.000000473 48 1 0.000000059 0.000000573 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001341 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000068 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= 1.46D-11 DEPred=-2.83D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-5.44760373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368360D-03 Quartic linear search produced a step of -0.67682. Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 0.00000 3.28471 R2 3.24115 -0.00000 -0.00000 0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 0.00000 2.56095 R4 2.53913 -0.00000 -0.00000 0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 -0.00000 0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 -0.00000 0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 0.00000 2.54430 R9 2.73119 -0.00000 -0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 -0.00000 0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 -0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 0.00000 2.19770 R16 2.04430 0.00000 -0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 -0.00000 0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 -0.00000 0.00000 2.93714 R19 2.06225 -0.00000 -0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 0.00000 2.88180 R23 2.89964 0.00000 -0.00000 0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 -0.00000 0.00000 2.84255 R25 2.06652 -0.00000 -0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R27 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R29 2.59242 -0.00000 -0.00000 0.00000 -0.00000 2.59242 R30 2.04191 0.00000 -0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 -0.00000 0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 -0.00000 0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 -0.00000 0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 0.00000 2.65003 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 -0.00000 0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 -0.00000 0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 -0.00000 0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 -0.00000 0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 -0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 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 2.61839 -0.00000 -0.00000 0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 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0.00000 0.00000 0.00459 D101 -3.12783 0.00000 -0.00000 -0.00000 -0.00000 -3.12783 D102 0.01240 -0.00000 -0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D104 3.14013 0.00000 -0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D121 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 -0.00000 0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.303495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.977250 6.694372 2 9 0 -2.005370 10.811609 2.790468 3 9 0 2.380433 9.362862 -0.051217 4 8 0 1.084754 8.431525 4.468649 5 7 0 1.112909 11.207001 5.095349 6 7 0 2.111540 10.935097 5.962626 7 7 0 2.702778 12.624647 4.577908 8 7 0 -0.487057 7.380676 6.491408 9 7 0 3.763371 4.203120 11.978398 10 6 0 3.037985 11.809910 5.611579 11 6 0 1.483543 12.211771 4.279368 12 6 0 -0.111172 10.438709 5.109427 13 6 0 -0.054416 9.196618 4.176826 14 6 0 -1.350908 8.340588 4.375886 15 6 0 -1.363109 7.114366 3.453561 16 6 0 -1.472199 7.893354 5.806946 17 6 0 -2.182726 7.278566 8.051757 18 6 0 -0.862548 7.032624 7.771373 19 6 0 2.980395 4.686035 11.266891 20 6 0 0.125101 6.437943 8.682746 21 6 0 -0.109189 6.369112 10.064295 22 6 0 0.820807 5.793645 10.914438 23 6 0 2.016783 5.278593 10.393131 24 6 0 2.266419 5.349688 9.015736 25 6 0 1.326842 5.924530 8.174059 26 6 0 0.065213 9.648514 2.725259 27 6 0 1.182091 9.293444 1.967008 28 6 0 1.293247 9.720935 0.652488 29 6 0 0.324974 10.502239 0.040653 30 6 0 -0.793880 10.863897 0.784492 31 6 0 -0.902674 10.436144 2.097905 32 1 0 3.987983 11.865139 6.126109 33 1 0 0.841849 12.607249 3.504404 34 1 0 0.914043 7.995899 5.326340 35 1 0 -2.211644 8.972416 4.139678 36 1 0 -2.732902 7.070633 8.958192 37 1 0 -1.018913 6.784550 10.485369 38 1 0 0.632222 5.747671 11.981606 39 1 0 3.191813 4.952201 8.612751 40 1 0 1.515709 5.973328 7.107560 41 1 0 1.958477 8.684674 2.413071 42 1 0 0.446209 10.817713 -0.989485 43 1 0 -1.583702 11.472973 0.358736 44 1 0 -0.939514 11.090518 4.826725 45 1 0 -0.259660 10.114528 6.140915 46 1 0 -0.479552 6.497709 3.633355 47 1 0 -2.255038 6.509368 3.635959 48 1 0 -1.366249 7.421432 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717250 5.423035 0.000000 4 O 4.642855 4.246170 4.793262 0.000000 5 N 5.441770 3.897753 5.612006 2.845490 0.000000 6 N 5.920285 5.198729 6.221780 3.090976 1.350321 7 N 7.628561 5.352449 5.672032 4.495799 2.192064 8 N 2.556261 5.270060 7.413333 2.768832 4.376030 9 N 9.350309 12.703092 13.162336 9.025006 10.171316 10 C 7.203520 5.864359 6.203844 4.066311 2.082285 11 C 6.599080 4.043487 5.260671 3.805932 1.346386 12 C 4.088020 3.017385 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499595 14 C 2.847954 3.007958 5.879388 2.439124 3.847642 15 C 3.716403 3.810747 5.599403 2.959282 5.057252 16 C 1.738193 4.230794 7.163819 2.935759 4.262560 17 C 1.715142 6.339954 9.530210 4.984417 5.918967 18 C 2.543650 6.355799 8.782930 4.081286 5.337505 19 C 8.190297 11.585778 12.261005 7.989884 9.170520 20 C 3.983503 7.641126 9.482816 4.759614 6.048892 21 C 4.700519 8.731542 10.839019 6.081965 7.041954 22 C 6.074956 9.958219 11.636895 6.969668 7.953084 23 C 6.765799 10.227045 11.220423 6.775629 8.001844 24 C 6.297189 9.318515 9.916059 5.618724 7.141999 25 C 4.981781 7.998139 8.977046 4.480367 6.117902 26 C 5.265521 2.375785 3.626384 2.357951 3.023885 27 C 6.424482 3.625302 2.348207 2.647751 3.667834 28 C 7.594248 4.079387 1.343648 4.033501 4.688275 29 C 7.840136 3.617692 2.351920 4.946946 5.164057 30 C 6.926088 2.344009 3.609401 4.797782 4.726209 31 C 5.605756 1.355196 4.068102 3.686298 3.693436 32 H 7.985902 6.939503 6.856017 4.792245 3.124365 33 H 6.789738 3.441030 5.053289 4.292487 2.136650 34 H 4.112713 4.783497 5.739077 0.977009 3.225536 35 H 2.843151 2.290316 6.229223 3.356639 4.118171 36 H 2.449579 7.250174 10.609899 6.048349 6.842614 37 H 4.424842 8.740812 11.367625 6.583226 7.290751 38 H 6.772131 10.820230 12.685215 7.990769 8.800902 39 H 7.122529 9.759219 9.755850 5.806804 7.471043 40 H 4.925248 7.378634 7.967733 3.632121 5.621617 41 H 6.562393 4.514240 2.590502 2.247860 3.777795 42 H 8.873688 4.505365 2.595797 5.991065 6.133615 43 H 7.366599 2.555098 4.509434 5.767361 5.456918 44 H 4.157021 2.315207 6.148265 3.360971 2.073202 45 H 3.491425 3.841734 6.773300 2.726981 2.042217 46 H 4.211114 4.652774 5.474002 2.623817 5.181775 47 H 3.465805 4.391635 6.574594 3.942369 5.961597 48 H 4.611162 3.471376 4.882542 3.359587 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434662 6.429289 0.000000 9 N 9.178103 11.261182 7.633483 0.000000 10 C 1.321678 1.358174 5.728711 9.946146 0.000000 11 C 2.204004 1.321411 5.667085 11.340686 2.086282 12 C 2.432036 3.602659 3.376792 10.053727 3.471245 13 C 3.301933 4.417507 2.973569 10.018735 4.295435 14 C 4.608445 5.901385 2.478528 10.053491 5.729355 15 C 5.741654 6.939653 3.172838 10.364796 6.787843 16 C 4.703151 6.428538 1.304543 8.894709 5.976566 17 C 6.014600 8.032207 2.306601 7.760989 7.330987 18 C 5.229346 7.360739 1.378566 6.863255 6.534625 19 C 8.242628 10.384657 6.487646 1.162970 9.095903 20 C 5.618664 7.859352 2.462813 5.393771 6.839224 21 C 6.527139 8.782898 3.732501 4.832395 7.702835 22 C 7.254030 9.505577 4.877742 3.510052 8.320554 23 C 7.185707 9.394249 5.090325 2.592351 8.158688 24 C 6.367281 8.532863 4.251915 3.511815 7.342892 25 C 5.532808 7.727681 2.870872 4.834555 6.643192 26 C 4.040211 4.387075 4.430798 11.355583 4.673313 27 C 4.418582 4.497355 5.187960 11.523989 4.802067 28 C 5.508299 5.082051 6.537528 12.838381 5.656899 29 C 6.200722 5.544840 7.212197 13.928791 6.332903 30 C 5.937980 5.451317 6.692970 13.799928 6.235294 31 C 4.926511 4.892775 5.367633 12.579614 5.455450 32 H 2.100652 2.150704 6.345851 9.643976 1.081798 33 H 3.232811 2.148434 6.164840 12.287117 3.146260 34 H 3.236935 5.018469 1.923269 8.170295 4.374834 35 H 5.085782 6.138597 3.322419 10.949544 6.146257 36 H 6.883031 8.920794 3.350368 7.716595 8.183135 37 H 6.890717 9.102516 4.073078 5.635881 8.091136 38 H 8.082443 10.314782 5.836246 3.491381 9.116780 39 H 6.632134 8.682484 4.892001 3.495051 7.487247 40 H 5.126894 7.214451 2.524152 5.648954 6.214577 41 H 4.205613 4.556741 4.930911 10.716224 4.600315 42 H 7.149752 6.273195 8.285407 14.930586 7.160713 43 H 6.734071 6.123861 7.453804 14.712529 7.004704 44 H 3.259349 3.960019 4.091309 10.986346 4.117526 45 H 2.515494 4.185657 2.765592 9.230695 3.745528 46 H 5.641780 6.968413 2.991347 9.638842 6.671276 47 H 6.638333 7.928672 3.469657 10.542121 7.746929 48 H 6.090845 6.953593 4.180228 11.327960 6.995635 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545022 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969472 2.523073 1.504214 2.481359 17 C 7.211723 4.789066 4.819099 3.915589 4.673557 18 C 6.672466 4.387703 4.272788 3.671321 4.347499 19 C 10.377993 8.975824 8.934454 8.921989 9.263420 20 C 7.387299 5.369410 5.286382 4.934339 5.478749 21 C 8.374893 6.411890 6.531468 6.147078 6.769750 22 C 9.255036 7.492887 7.598793 7.345469 7.885332 23 C 9.259125 7.685865 7.634346 7.544825 7.934189 24 C 8.374620 6.841808 6.603045 6.599905 6.872071 25 C 7.397470 5.642488 5.347177 5.237728 5.561892 26 C 3.316203 2.517892 1.524981 2.537842 2.998739 27 C 3.735574 3.585939 2.534092 3.623080 3.665551 28 C 4.403945 4.727779 3.809470 4.770808 4.657944 29 C 4.715028 5.087901 4.353908 5.125970 5.096592 30 C 4.383785 4.399083 3.851565 4.424419 4.637557 31 C 3.688585 3.113799 2.564737 3.127534 3.617183 32 H 3.130947 4.457736 5.221274 6.632457 7.638491 33 H 1.081084 2.861279 3.589965 4.875660 5.919138 34 H 4.381102 2.658089 1.923804 2.480358 3.077308 35 H 4.916028 2.739053 2.169165 1.093557 2.154789 36 H 8.130258 5.747208 5.878397 4.951789 5.672671 37 H 8.615768 6.563355 6.822466 6.313260 7.047948 38 H 10.091273 8.353761 8.560450 8.276654 8.864353 39 H 8.625413 7.299641 6.944819 7.075910 7.213842 40 H 6.849662 5.155473 4.630777 4.613399 4.789704 41 H 4.018587 3.824974 2.724823 3.863039 3.818563 42 H 5.547997 6.136045 5.437770 6.176810 6.060451 43 H 5.032412 5.080070 4.700885 5.099365 5.350146 44 H 2.725438 1.091295 2.189206 2.816845 4.227860 45 H 3.301899 1.091380 2.177689 2.730021 4.176176 46 H 6.076313 4.224450 2.785716 2.169520 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880676 4.241902 2.830542 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759070 10.299707 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128309 8.532100 7.909045 11.868539 8.753722 29 C 6.579228 8.992131 8.556429 12.919284 9.552185 30 C 5.874460 8.221717 7.968681 12.739380 9.100330 31 C 4.532893 6.859824 6.616177 11.498360 7.771876 32 H 6.759477 7.926060 7.041856 8.887204 7.135314 33 H 5.733876 7.630291 7.224157 11.294920 8.086365 34 H 2.436319 4.187176 3.172123 7.107402 3.783533 35 H 2.119183 4.263136 4.332674 9.804463 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742440 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768499 6.907814 42 H 7.643535 10.058873 9.632880 13.936941 10.622502 43 H 6.519900 8.782623 8.670868 13.633831 9.877281 44 H 3.386214 5.145618 5.014317 9.892362 6.135858 45 H 2.552529 3.923288 3.538361 8.138926 4.486226 46 H 2.767249 4.799252 4.189990 8.574629 5.085817 47 H 2.690991 4.482875 4.394824 9.432148 5.580343 48 H 3.436270 5.707382 5.404080 10.242600 6.527091 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038866 7.930657 6.719314 27 C 8.705468 9.614344 9.370981 8.149451 7.063852 28 C 10.088788 10.997927 10.730238 9.486769 8.425428 29 C 10.851020 11.859844 11.718468 10.529488 9.386770 30 C 10.333761 11.442485 11.463916 10.369441 9.137861 31 C 8.979628 10.112093 10.194819 9.152681 7.889553 32 H 7.905848 8.355964 8.091705 7.332451 6.823972 33 H 9.102252 10.066491 10.126413 9.223686 8.166984 34 H 5.112891 6.007117 5.854243 4.737405 3.545487 35 H 6.804307 8.074510 8.404141 7.546731 6.171444 36 H 2.932484 4.252816 5.275411 5.287549 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403523 6.419216 42 H 11.928309 12.926134 12.755881 11.546295 10.425415 43 H 11.064423 12.225354 12.329757 11.281033 10.016774 44 H 7.100228 8.259288 8.573391 7.796342 6.559607 45 H 5.426204 6.528702 6.830066 6.111413 4.920035 46 H 6.442879 7.429724 7.308386 6.150475 4.920324 47 H 6.778483 7.934061 8.088425 7.122530 5.810873 48 H 7.832888 8.935625 8.935812 7.822516 6.540399 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645116 5.637798 6.466818 7.232421 7.238892 33 H 3.156635 3.668877 4.082645 4.086049 3.621160 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000503 5.057351 4.104269 36 H 7.302354 8.315329 9.603056 10.032399 9.217268 37 H 8.342477 9.148849 10.519219 11.167781 10.526097 38 H 10.060717 10.637999 12.023838 12.856387 12.392937 39 H 8.154357 8.188484 9.471597 10.606722 10.588462 40 H 5.900465 6.128600 7.467395 8.477621 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988567 4.928005 4.985127 4.051199 45 H 3.462574 4.491584 5.717453 6.140466 5.434907 46 H 3.324000 3.654299 4.734720 5.439764 5.222875 47 H 4.008388 4.727613 5.639644 5.960345 5.406271 48 H 2.666762 3.192209 3.928298 4.235706 3.847577 31 32 33 34 35 31 C 0.000000 32 H 6.495150 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435994 5.005972 4.958751 0.000000 35 H 2.832797 7.123842 4.789510 3.483055 0.000000 36 H 7.857476 8.728016 8.554342 5.229405 5.206397 37 H 9.148617 8.359697 9.279016 5.640857 6.817416 38 H 11.046503 9.108863 10.906911 7.030400 8.943287 39 H 9.448898 7.389586 9.498279 5.025219 8.085039 40 H 7.131756 6.464427 7.579296 2.761438 5.629921 41 H 3.369445 5.293478 4.221902 3.170550 4.522596 42 H 3.390731 8.017041 4.853247 6.933336 6.064455 43 H 2.136241 8.028702 4.130993 6.557886 4.576311 44 H 2.806425 5.154480 2.687427 3.641697 2.564509 45 H 4.106438 4.594270 3.791856 2.555328 3.019870 46 H 4.248283 7.414985 6.252137 2.655726 3.062789 47 H 4.428777 8.594209 6.840480 3.887188 2.514402 48 H 3.065555 7.890617 5.742590 3.750286 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811204 10.096623 7.340879 5.439271 42 H 11.095207 12.250929 13.927998 11.582120 9.496000 43 H 9.728921 11.173585 13.144600 11.552263 9.241162 44 H 6.036947 7.111112 9.066901 8.311485 6.116859 45 H 4.829003 5.526255 7.347010 6.683731 4.608240 46 H 5.810311 6.879192 8.455288 6.376668 4.040562 47 H 5.373037 6.965497 8.863762 7.540650 5.153434 48 H 6.703479 8.112982 9.925167 8.087684 5.702441 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473496 5.985228 4.530362 0.000000 45 H 4.567432 7.199675 6.085397 1.772527 0.000000 46 H 3.495125 6.394538 6.057684 4.767556 4.406540 47 H 4.897052 6.874104 5.985671 4.912785 4.822190 48 H 3.556635 5.132395 4.544117 4.416968 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583744797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-115556.chk" B after Tr= 0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000003 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1300 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3311 3036. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 2 cycles NFock= 2 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 -0.000000068 -0.000000067 -0.000000239 2 9 0.000000159 0.000000572 0.000000351 3 9 0.000000204 0.000000895 0.000000245 4 8 0.000000083 0.000000167 0.000000001 5 7 0.000000257 0.000000300 0.000000273 6 7 0.000000056 -0.000000226 0.000000663 7 7 -0.000000102 0.000000104 0.000000575 8 7 -0.000000072 -0.000000154 -0.000000209 9 7 -0.000000403 -0.000001304 -0.000000628 10 6 0.000000182 -0.000000242 0.000000837 11 6 0.000000263 0.000000110 0.000000689 12 6 0.000000013 0.000000031 0.000000335 13 6 0.000000062 0.000000195 0.000000117 14 6 0.000000049 0.000000284 -0.000000062 15 6 0.000000029 0.000000420 -0.000000308 16 6 -0.000000045 0.000000016 -0.000000193 17 6 -0.000000143 -0.000000373 -0.000000294 18 6 -0.000000151 -0.000000348 -0.000000313 19 6 -0.000000530 -0.000001032 -0.000000719 20 6 -0.000000207 -0.000000564 -0.000000367 21 6 -0.000000243 -0.000000790 -0.000000370 22 6 -0.000000172 -0.000001050 -0.000000521 23 6 -0.000000269 -0.000000967 -0.000000496 24 6 -0.000000274 -0.000000723 -0.000000318 25 6 -0.000000179 -0.000000547 -0.000000411 26 6 0.000000066 0.000000504 0.000000238 27 6 0.000000224 0.000000568 0.000000116 28 6 0.000000230 0.000000823 0.000000209 29 6 0.000000256 0.000000960 0.000000379 30 6 0.000000304 0.000000862 0.000000340 31 6 0.000000207 0.000000683 0.000000220 32 1 0.000000172 -0.000000255 0.000000743 33 1 0.000000337 0.000000260 0.000000827 34 1 -0.000000025 -0.000000002 -0.000000073 35 1 0.000000046 0.000000337 -0.000000010 36 1 -0.000000185 -0.000000486 -0.000000368 37 1 -0.000000266 -0.000000824 -0.000000357 38 1 -0.000000362 -0.000001156 -0.000000496 39 1 -0.000000285 -0.000000664 -0.000000539 40 1 -0.000000168 -0.000000334 -0.000000428 41 1 0.000000122 0.000000464 0.000000089 42 1 0.000000325 0.000001123 0.000000430 43 1 0.000000319 0.000000964 0.000000466 44 1 0.000000124 0.000000200 0.000000404 45 1 0.000000035 -0.000000150 0.000000265 46 1 -0.000000018 0.000000354 -0.000000381 47 1 -0.000000023 0.000000438 -0.000000449 48 1 0.000000067 0.000000620 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001304 RMS 0.000000446 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 0.000000039 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= -5.00D-12 DEPred=-2.30D-11 R= 2.17D-01 Trust test= 2.17D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.63329889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 -0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 -0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A56 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 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 0.000016 0.000004 NO Predicted change in Energy=-7.588053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977256 6.694375 2 9 0 -2.005377 10.811604 2.790461 3 9 0 2.380431 9.362862 -0.051218 4 8 0 1.084754 8.431537 4.468652 5 7 0 1.112905 11.207003 5.095353 6 7 0 2.111513 10.935114 5.962662 7 7 0 2.702796 12.624625 4.577917 8 7 0 -0.487055 7.380681 6.491408 9 7 0 3.763374 4.203111 11.978389 10 6 0 3.037973 11.809911 5.611616 11 6 0 1.483565 12.211750 4.279357 12 6 0 -0.111181 10.438718 5.109421 13 6 0 -0.054420 9.196624 4.176825 14 6 0 -1.350909 8.340591 4.375887 15 6 0 -1.363107 7.114367 3.453564 16 6 0 -1.472198 7.893358 5.806947 17 6 0 -2.182722 7.278571 8.051759 18 6 0 -0.862545 7.032629 7.771374 19 6 0 2.980398 4.686029 11.266884 20 6 0 0.125105 6.437946 8.682745 21 6 0 -0.109183 6.369116 10.064294 22 6 0 0.820813 5.793646 10.914435 23 6 0 2.016787 5.278590 10.393125 24 6 0 2.266420 5.349684 9.015731 25 6 0 1.326843 5.924529 8.174055 26 6 0 0.065209 9.648515 2.725256 27 6 0 1.182088 9.293446 1.967007 28 6 0 1.293244 9.720934 0.652486 29 6 0 0.324969 10.502233 0.040648 30 6 0 -0.793886 10.863891 0.784486 31 6 0 -0.902680 10.436141 2.097900 32 1 0 3.987959 11.865146 6.126167 33 1 0 0.841894 12.607213 3.504367 34 1 0 0.914042 7.995910 5.326342 35 1 0 -2.211647 8.972415 4.139677 36 1 0 -2.732897 7.070638 8.958195 37 1 0 -1.018905 6.784556 10.485370 38 1 0 0.632231 5.747672 11.981603 39 1 0 3.191812 4.952194 8.612743 40 1 0 1.515708 5.973327 7.107555 41 1 0 1.958476 8.684680 2.413072 42 1 0 0.446203 10.817705 -0.989490 43 1 0 -1.583709 11.472964 0.358727 44 1 0 -0.939517 11.090530 4.826710 45 1 0 -0.259678 10.114541 6.140909 46 1 0 -0.479549 6.497711 3.633360 47 1 0 -2.255035 6.509368 3.635962 48 1 0 -1.366245 7.421431 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642853 4.246170 4.793263 0.000000 5 N 5.441763 3.897763 5.612012 2.845481 0.000000 6 N 5.920262 5.198740 6.221820 3.090987 1.350321 7 N 7.628555 5.352471 5.672028 4.495774 2.192064 8 N 2.556261 5.270061 7.413331 2.768831 4.376024 9 N 9.350309 12.703098 13.162333 9.025006 10.171316 10 C 7.203501 5.864377 6.203878 4.066306 2.082285 11 C 6.599082 4.043506 5.260648 3.805903 1.346386 12 C 4.088018 3.017383 5.830763 2.422731 1.445284 13 C 4.036466 2.887282 4.881852 1.402939 2.499594 14 C 2.847954 3.007958 5.879387 2.439125 3.847640 15 C 3.716404 3.810746 5.599402 2.959284 5.057251 16 C 1.738193 4.230795 7.163818 2.935758 4.262555 17 C 1.715143 6.339955 9.530209 4.984415 5.918959 18 C 2.543650 6.355802 8.782928 4.081285 5.337499 19 C 8.190296 11.585783 12.261001 7.989884 9.170519 20 C 3.983503 7.641129 9.482813 4.759613 6.048887 21 C 4.700520 8.731546 10.839017 6.081963 7.041948 22 C 6.074957 9.958223 11.636892 6.969667 7.953079 23 C 6.765799 10.227050 11.220420 6.775629 8.001842 24 C 6.297189 9.318520 9.916055 5.618726 7.141999 25 C 4.981781 7.998142 8.977043 4.480369 6.117900 26 C 5.265521 2.375785 3.626384 2.357952 3.023890 27 C 6.424481 3.625302 2.348207 2.647751 3.667839 28 C 7.594247 4.079387 1.343648 4.033501 4.688283 29 C 7.840135 3.617692 2.351920 4.946946 5.164067 30 C 6.926088 2.344010 3.609401 4.797782 4.726220 31 C 5.605756 1.355196 4.068102 3.686298 3.693446 32 H 7.985876 6.939522 6.856068 4.792247 3.124366 33 H 6.789753 3.441051 5.053226 4.292447 2.136650 34 H 4.112710 4.783496 5.739077 0.977009 3.225527 35 H 2.843150 2.290316 6.229224 3.356640 4.118173 36 H 2.449580 7.250176 10.609898 6.048347 6.842606 37 H 4.424843 8.740816 11.367622 6.583223 7.290743 38 H 6.772132 10.820235 12.685212 7.990767 8.800897 39 H 7.122528 9.759223 9.755847 5.806807 7.471045 40 H 4.925247 7.378636 7.967730 3.632125 5.621617 41 H 6.562391 4.514240 2.590502 2.247861 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133626 43 H 7.366599 2.555099 4.509434 5.767361 5.456931 44 H 4.157031 2.315203 6.148258 3.360971 2.073204 45 H 3.491415 3.841727 6.773303 2.726985 2.042216 46 H 4.211114 4.652774 5.474001 2.623821 5.181773 47 H 3.465808 4.391632 6.574592 3.942371 5.961595 48 H 4.611164 3.471374 4.882539 3.359588 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434650 6.429273 0.000000 9 N 9.178097 11.261159 7.633483 0.000000 10 C 1.321678 1.358174 5.728694 9.946125 0.000000 11 C 2.204004 1.321411 5.667076 11.340675 2.086282 12 C 2.432036 3.602659 3.376798 10.053740 3.471245 13 C 3.301943 4.417500 2.973570 10.018739 4.295438 14 C 4.608446 5.901380 2.478528 10.053490 5.729354 15 C 5.741660 6.939646 3.172836 10.364789 6.787844 16 C 4.703139 6.428529 1.304543 8.894709 5.976553 17 C 6.014573 8.032195 2.306601 7.760988 7.330962 18 C 5.229326 7.360723 1.378566 6.863255 6.534601 19 C 8.242620 10.384635 6.487646 1.162970 9.095881 20 C 5.618646 7.859332 2.462813 5.393770 6.839199 21 C 6.527114 8.782878 3.732501 4.832394 7.702804 22 C 7.254009 9.505556 4.877742 3.510051 8.320525 23 C 7.185697 9.394226 5.090325 2.592351 8.158664 24 C 6.367279 8.532841 4.251915 3.511815 7.342875 25 C 5.532804 7.727660 2.870872 4.834555 6.643175 26 C 4.040234 4.387077 4.430798 11.355585 4.673332 27 C 4.418615 4.497350 5.187959 11.523989 4.802091 28 C 5.508336 5.082053 6.537527 12.838379 5.656932 29 C 6.200756 5.544855 7.212197 13.928791 6.332937 30 C 5.938007 5.451338 6.692971 13.799930 6.235325 31 C 4.926532 4.892791 5.367634 12.579618 5.455474 32 H 2.100653 2.150705 6.345832 9.643947 1.081798 33 H 3.232811 2.148434 6.164833 12.287108 3.146260 34 H 3.236937 5.018444 1.923268 8.170296 4.374822 35 H 5.085781 6.138603 3.322419 10.949545 6.146259 36 H 6.883001 8.920782 3.350368 7.716594 8.183107 37 H 6.890684 9.102498 4.073078 5.635881 8.091102 38 H 8.082418 10.314761 5.836246 3.491380 9.116747 39 H 6.632141 8.682462 4.892001 3.495051 7.487236 40 H 5.126899 7.214431 2.524152 5.648954 6.214567 41 H 4.205647 4.556724 4.930909 10.716222 4.600334 42 H 7.149788 6.273212 8.285406 14.930585 7.160751 43 H 6.734095 6.123889 7.453805 14.712532 7.004736 44 H 3.259345 3.960025 4.091323 10.986366 4.117526 45 H 2.515484 4.185657 2.765600 9.230716 3.745522 46 H 5.641790 6.968399 2.991342 9.638832 6.671276 47 H 6.638335 7.928665 3.469656 10.542113 7.746928 48 H 6.090857 6.953588 4.180226 11.327953 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451475 2.969473 2.523072 1.504214 2.481358 17 C 7.211722 4.789067 4.819099 3.915589 4.673557 18 C 6.672459 4.387708 4.272789 3.671321 4.347496 19 C 10.377982 8.975836 8.934457 8.921989 9.263413 20 C 7.387290 5.369418 5.286384 4.934339 5.478746 21 C 8.374886 6.411898 6.531470 6.147078 6.769747 22 C 9.255029 7.492896 7.598795 7.345469 7.885328 23 C 9.259114 7.685876 7.634349 7.544825 7.934183 24 C 8.374607 6.841821 6.603049 6.599905 6.872064 25 C 7.397457 5.642499 5.347181 5.237728 5.561886 26 C 3.316193 2.517891 1.524981 2.537841 2.998738 27 C 3.735552 3.585939 2.534092 3.623080 3.665550 28 C 4.403928 4.727779 3.809470 4.770807 4.657942 29 C 4.715024 5.087900 4.353908 5.125969 5.096591 30 C 4.383792 4.399082 3.851565 4.424418 4.637556 31 C 3.688592 3.113798 2.564737 3.127533 3.617182 32 H 3.130947 4.457736 5.221281 6.632457 7.638496 33 H 1.081084 2.861280 3.589944 4.875654 5.919119 34 H 4.381078 2.658091 1.923805 2.480357 3.077308 35 H 4.916035 2.739052 2.169165 1.093557 2.154789 36 H 8.130259 5.747209 5.878397 4.951789 5.672671 37 H 8.615764 6.563359 6.822466 6.313260 7.047946 38 H 10.091267 8.353769 8.560451 8.276654 8.864349 39 H 8.625398 7.299655 6.944824 7.075909 7.213834 40 H 6.849647 5.155485 4.630781 4.613398 4.789697 41 H 4.018555 3.824975 2.724823 3.863038 3.818562 42 H 5.547994 6.136044 5.437770 6.176810 6.060450 43 H 5.032427 5.080069 4.700885 5.099365 5.350145 44 H 2.725447 1.091295 2.189207 2.816851 4.227864 45 H 3.301903 1.091380 2.177689 2.730016 4.176173 46 H 6.076296 4.224452 2.785717 2.169520 1.092367 47 H 6.848959 4.712429 3.515193 2.172167 1.093082 48 H 5.880665 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741026 6.611816 5.700292 0.000000 20 C 3.597196 2.535914 1.469591 4.230802 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453139 2.424959 25 C 4.161024 3.763700 2.486656 3.719370 1.402333 26 C 3.865361 6.248317 5.759070 10.299708 6.767793 27 C 4.873461 7.239191 6.556103 10.533277 7.373753 28 C 6.128308 8.532099 7.909043 11.868538 8.753720 29 C 6.579228 8.992131 8.556428 12.919284 9.552184 30 C 5.874460 8.221718 7.968681 12.739382 9.100331 31 C 4.532894 6.859825 6.616178 11.498363 7.771878 32 H 6.759461 7.926025 7.041826 8.887174 7.135281 33 H 5.733876 7.630302 7.224157 11.294911 8.086362 34 H 2.436317 4.187174 3.172120 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804464 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583558 2.162950 38 H 6.867239 5.070630 4.648817 2.674285 3.408243 39 H 6.186754 5.883226 4.633996 2.675818 3.408379 40 H 3.782286 4.034052 2.686794 4.593742 2.151946 41 H 4.890205 7.135928 6.276849 9.768496 6.907812 42 H 7.643535 10.058872 9.632879 13.936940 10.622501 43 H 6.519901 8.782624 8.670870 13.633834 9.877283 44 H 3.386225 5.145632 5.014333 9.892381 6.135875 45 H 2.552526 3.923286 3.538367 8.138947 4.486239 46 H 2.767248 4.799249 4.189986 8.574620 5.085811 47 H 2.690992 4.482875 4.394822 9.432142 5.580339 48 H 3.436270 5.707382 5.404078 10.242593 6.527087 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427335 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038867 7.930659 6.719315 27 C 8.705466 9.614343 9.370980 8.149450 7.063851 28 C 10.088786 10.997926 10.730237 9.486767 8.425426 29 C 10.851020 11.859844 11.718468 10.529487 9.386769 30 C 10.333763 11.442487 11.463918 10.369443 9.137862 31 C 8.979631 10.112096 10.194821 9.152684 7.889555 32 H 7.905805 8.355922 8.091673 7.332429 6.823951 33 H 9.102255 10.066491 10.126405 9.223672 8.166972 34 H 5.112889 6.007115 5.854243 4.737407 3.545489 35 H 6.804308 8.074511 8.404142 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257012 9.051272 8.676756 7.403522 6.419215 42 H 11.928309 12.926134 12.755880 11.546293 10.425414 43 H 11.064426 12.225356 12.329760 11.281035 10.016775 44 H 7.100246 8.259306 8.573410 7.796361 6.559624 45 H 5.426215 6.528717 6.830085 6.111434 4.920054 46 H 6.442874 7.429717 7.308377 6.150466 4.920315 47 H 6.778481 7.934057 8.088420 7.122523 5.810867 48 H 7.832885 8.935620 8.935805 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391376 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645141 5.637834 6.466863 7.232466 7.238930 33 H 3.156604 3.668823 4.082591 4.086013 3.621146 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104270 36 H 7.302354 8.315328 9.603055 10.032399 9.217269 37 H 8.342477 9.148847 10.519218 11.167781 10.526099 38 H 10.060718 10.637998 12.023836 12.856387 12.392939 39 H 8.154359 8.188483 9.471596 10.606721 10.588463 40 H 5.900466 6.128599 7.467393 8.477620 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739523 3.988561 4.927998 4.985119 4.051191 45 H 3.462574 4.491586 5.717454 6.140465 5.434903 46 H 3.324001 3.654299 4.734719 5.439764 5.222875 47 H 4.008386 4.727612 5.639642 5.960342 5.406268 48 H 2.666759 3.192206 3.928295 4.235703 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495178 0.000000 33 H 3.120135 4.161997 0.000000 34 H 4.435994 5.005964 4.958721 0.000000 35 H 2.832798 7.123843 4.789519 3.483054 0.000000 36 H 7.857477 8.727977 8.554357 5.229402 5.206397 37 H 9.148619 8.359648 9.279025 5.640853 6.817417 38 H 11.046506 9.108816 10.906915 7.030398 8.943289 39 H 9.448900 7.389574 9.498259 5.025223 8.085039 40 H 7.131757 6.464416 7.579277 2.761442 5.629920 41 H 3.369445 5.293510 4.221842 3.170551 4.522596 42 H 3.390731 8.017091 4.853212 6.933336 6.064456 43 H 2.136240 8.028739 4.130995 6.557886 4.576312 44 H 2.806419 5.154478 2.687443 3.641701 2.564515 45 H 4.106434 4.594264 3.791864 2.555335 3.019861 46 H 4.248283 7.414990 6.252109 2.655727 3.062789 47 H 4.428774 8.594210 6.840468 3.887189 2.514400 48 H 3.065553 7.890629 5.742567 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959275 4.305050 0.000000 40 H 4.762311 4.300231 4.958608 2.473383 0.000000 41 H 8.212962 8.811201 10.096620 7.340878 5.439270 42 H 11.095207 12.250929 13.927998 11.582118 9.495999 43 H 9.728923 11.173588 13.144604 11.552264 9.241162 44 H 6.036961 7.111128 9.066919 8.311503 6.116875 45 H 4.829001 5.526261 7.347023 6.683754 4.608259 46 H 5.810309 6.879188 8.455281 6.376658 4.040552 47 H 5.373038 6.965496 8.863759 7.540642 5.153426 48 H 6.703479 8.112981 9.925164 8.087675 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473492 5.985219 4.530354 0.000000 45 H 4.567437 7.199674 6.085392 1.772528 0.000000 46 H 3.495125 6.394538 6.057683 4.767561 4.406541 47 H 4.897051 6.874101 5.985668 4.912790 4.822186 48 H 3.556632 5.132392 4.544115 4.416969 4.736580 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585431809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000008 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3165 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3135 1506. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000087 -0.000000126 -0.000000089 2 9 0.000000208 0.000000575 0.000000277 3 9 0.000000258 0.000000883 0.000000210 4 8 -0.000000063 0.000000188 0.000000006 5 7 -0.000000197 -0.000000341 0.000000825 6 7 0.000000204 -0.000000134 0.000000373 7 7 0.000000504 -0.000000013 0.000001062 8 7 -0.000000021 -0.000000189 -0.000000257 9 7 -0.000000397 -0.000001302 -0.000000620 10 6 -0.000000003 0.000000040 0.000000433 11 6 0.000000328 0.000000262 0.000000701 12 6 0.000000231 0.000000129 0.000000243 13 6 0.000000144 0.000000262 0.000000134 14 6 0.000000059 0.000000197 -0.000000100 15 6 -0.000000045 0.000000464 -0.000000328 16 6 -0.000000069 0.000000034 -0.000000197 17 6 -0.000000141 -0.000000326 -0.000000424 18 6 -0.000000196 -0.000000382 -0.000000160 19 6 -0.000000207 -0.000001227 -0.000000465 20 6 -0.000000222 -0.000000530 -0.000000394 21 6 -0.000000266 -0.000000789 -0.000000466 22 6 -0.000000482 -0.000000907 -0.000000403 23 6 -0.000000357 -0.000000926 -0.000000462 24 6 -0.000000254 -0.000000681 -0.000000725 25 6 -0.000000242 -0.000000500 -0.000000453 26 6 0.000000259 0.000000467 0.000000097 27 6 0.000000112 0.000000575 0.000000200 28 6 0.000000201 0.000000813 0.000000251 29 6 0.000000347 0.000000940 0.000000309 30 6 0.000000209 0.000000891 0.000000426 31 6 0.000000151 0.000000626 0.000000331 32 1 0.000000008 -0.000000297 0.000000671 33 1 0.000000124 0.000000399 0.000000648 34 1 -0.000000022 -0.000000010 -0.000000106 35 1 0.000000115 0.000000356 -0.000000002 36 1 -0.000000176 -0.000000485 -0.000000374 37 1 -0.000000234 -0.000000837 -0.000000360 38 1 -0.000000343 -0.000001169 -0.000000464 39 1 -0.000000228 -0.000000688 -0.000000515 40 1 -0.000000156 -0.000000341 -0.000000382 41 1 0.000000096 0.000000482 0.000000100 42 1 0.000000337 0.000001146 0.000000385 43 1 0.000000286 0.000001002 0.000000433 44 1 0.000000130 0.000000144 0.000000448 45 1 0.000000035 -0.000000026 0.000000272 46 1 0.000000008 0.000000356 -0.000000377 47 1 -0.000000006 0.000000407 -0.000000464 48 1 0.000000063 0.000000589 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000451 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 0.000000054 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= -6.82D-12 DEPred=-7.59D-12 R= 8.99D-01 Trust test= 8.99D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.03184733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 -0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93714 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 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 0.000016 0.000004 NO Predicted change in Energy=-8.323218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.977245 6.694369 2 9 0 -2.005371 10.811610 2.790469 3 9 0 2.380430 9.362866 -0.051220 4 8 0 1.084753 8.431522 4.468645 5 7 0 1.112911 11.206995 5.095352 6 7 0 2.111540 10.935088 5.962631 7 7 0 2.702784 12.624637 4.577915 8 7 0 -0.487058 7.380674 6.491406 9 7 0 3.763374 4.203133 11.978401 10 6 0 3.037988 11.809898 5.611585 11 6 0 1.483548 12.211765 4.279373 12 6 0 -0.111172 10.438706 5.109428 13 6 0 -0.054418 9.196617 4.176825 14 6 0 -1.350909 8.340587 4.375884 15 6 0 -1.363111 7.114365 3.453558 16 6 0 -1.472201 7.893351 5.806943 17 6 0 -2.182727 7.278562 8.051755 18 6 0 -0.862548 7.032622 7.771371 19 6 0 2.980398 4.686046 11.266894 20 6 0 0.125101 6.437944 8.682745 21 6 0 -0.109190 6.369115 10.064294 22 6 0 0.820808 5.793651 10.914438 23 6 0 2.016785 5.278600 10.393132 24 6 0 2.266421 5.349693 9.015738 25 6 0 1.326844 5.924533 8.174059 26 6 0 0.065211 9.648514 2.725258 27 6 0 1.182088 9.293445 1.967006 28 6 0 1.293244 9.720938 0.652487 29 6 0 0.324972 10.502244 0.040653 30 6 0 -0.793881 10.863902 0.784494 31 6 0 -0.902676 10.436146 2.097906 32 1 0 3.987985 11.865124 6.126116 33 1 0 0.841857 12.607245 3.504408 34 1 0 0.914042 7.995896 5.326336 35 1 0 -2.211645 8.972415 4.139677 36 1 0 -2.732903 7.070628 8.958189 37 1 0 -1.018914 6.784552 10.485367 38 1 0 0.632223 5.747678 11.981606 39 1 0 3.191816 4.952208 8.612753 40 1 0 1.515711 5.973330 7.107560 41 1 0 1.958474 8.684674 2.413067 42 1 0 0.446207 10.817720 -0.989484 43 1 0 -1.583703 11.472979 0.358738 44 1 0 -0.939512 11.090517 4.826727 45 1 0 -0.259661 10.114523 6.140915 46 1 0 -0.479554 6.497708 3.633351 47 1 0 -2.255040 6.509368 3.635955 48 1 0 -1.366251 7.421433 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918725 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246170 4.793262 0.000000 5 N 5.441770 3.897756 5.612007 2.845488 0.000000 6 N 5.920284 5.198732 6.221783 3.090975 1.350321 7 N 7.628562 5.352453 5.672032 4.495795 2.192064 8 N 2.556261 5.270060 7.413334 2.768832 4.376025 9 N 9.350309 12.703090 13.162339 9.025006 10.171303 10 C 7.203519 5.864362 6.203846 4.066308 2.082285 11 C 6.599082 4.043492 5.260670 3.805928 1.346386 12 C 4.088021 3.017386 5.830763 2.422731 1.445284 13 C 4.036468 2.887283 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879388 2.439124 3.847641 15 C 3.716402 3.810748 5.599404 2.959281 5.057252 16 C 1.738193 4.230795 7.163820 2.935759 4.262558 17 C 1.715142 6.339954 9.530211 4.984418 5.918964 18 C 2.543650 6.355799 8.782931 4.081287 5.337500 19 C 8.190297 11.585776 12.261007 7.989884 9.170508 20 C 3.983503 7.641125 9.482817 4.759614 6.048884 21 C 4.700519 8.731540 10.839020 6.081966 7.041945 22 C 6.074956 9.958216 11.636896 6.969668 7.953073 23 C 6.765799 10.227044 11.220425 6.775629 8.001833 24 C 6.297189 9.318515 9.916061 5.618724 7.141988 25 C 4.981781 7.998139 8.977048 4.480368 6.117893 26 C 5.265522 2.375786 3.626384 2.357951 3.023886 27 C 6.424482 3.625302 2.348207 2.647750 3.667835 28 C 7.594249 4.079387 1.343648 4.033500 4.688277 29 C 7.840136 3.617692 2.351920 4.946945 5.164059 30 C 6.926089 2.344009 3.609401 4.797782 4.726211 31 C 5.605757 1.355196 4.068102 3.686298 3.693438 32 H 7.985901 6.939506 6.856020 4.792242 3.124365 33 H 6.789741 3.441035 5.053285 4.292483 2.136650 34 H 4.112714 4.783497 5.739077 0.977009 3.225533 35 H 2.843150 2.290317 6.229223 3.356639 4.118172 36 H 2.449579 7.250174 10.609900 6.048350 6.842611 37 H 4.424841 8.740809 11.367625 6.583226 7.290743 38 H 6.772131 10.820227 12.685216 7.990769 8.800892 39 H 7.122529 9.759218 9.755853 5.806804 7.471032 40 H 4.925249 7.378635 7.967736 3.632122 5.621609 41 H 6.562393 4.514240 2.590502 2.247860 3.777795 42 H 8.873689 4.505365 2.595797 5.991064 6.133618 43 H 7.366599 2.555098 4.509434 5.767361 5.456921 44 H 4.157024 2.315208 6.148265 3.360971 2.073203 45 H 3.491425 3.841734 6.773301 2.726982 2.042217 46 H 4.211114 4.652776 5.474002 2.623817 5.181774 47 H 3.465804 4.391637 6.574594 3.942368 5.961597 48 H 4.611162 3.471377 4.882542 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434656 6.429283 0.000000 9 N 9.178086 11.261163 7.633483 0.000000 10 C 1.321678 1.358174 5.728705 9.946126 0.000000 11 C 2.204004 1.321411 5.667081 11.340671 2.086281 12 C 2.432036 3.602659 3.376790 10.053720 3.471245 13 C 3.301933 4.417506 2.973569 10.018733 4.295434 14 C 4.608444 5.901384 2.478528 10.053491 5.729354 15 C 5.741652 6.939652 3.172840 10.364800 6.787841 16 C 4.703148 6.428536 1.304543 8.894709 5.976563 17 C 6.014595 8.032204 2.306601 7.760989 7.330983 18 C 5.229339 7.360733 1.378566 6.863255 6.534618 19 C 8.242612 10.384639 6.487646 1.162970 9.095884 20 C 5.618653 7.859342 2.462813 5.393771 6.839212 21 C 6.527127 8.782887 3.732501 4.832395 7.702822 22 C 7.254017 9.505563 4.877742 3.510052 8.320539 23 C 7.185693 9.394233 5.090325 2.592351 8.158670 24 C 6.367267 8.532848 4.251915 3.511815 7.342875 25 C 5.532796 7.727669 2.870872 4.834555 6.643178 26 C 4.040213 4.387076 4.430798 11.355582 4.673315 27 C 4.418585 4.497355 5.187960 11.523990 4.802068 28 C 5.508302 5.082052 6.537529 12.838382 5.656902 29 C 6.200726 5.544843 7.212198 13.928792 6.332906 30 C 5.937983 5.451321 6.692971 13.799927 6.235298 31 C 4.926514 4.892778 5.367634 12.579613 5.455453 32 H 2.100652 2.150704 6.345844 9.643952 1.081798 33 H 3.232811 2.148434 6.164837 12.287104 3.146260 34 H 3.236931 5.018464 1.923270 8.170295 4.374829 35 H 5.085782 6.138598 3.322419 10.949544 6.146257 36 H 6.883026 8.920791 3.350368 7.716594 8.183130 37 H 6.890706 9.102506 4.073077 5.635881 8.091125 38 H 8.082429 10.314768 5.836246 3.491381 9.116764 39 H 6.632119 8.682468 4.892001 3.495051 7.487229 40 H 5.126882 7.214439 2.524153 5.648954 6.214564 41 H 4.205614 4.556739 4.930911 10.716225 4.600315 42 H 7.149756 6.273199 8.285407 14.930586 7.160717 43 H 6.734075 6.123866 7.453804 14.712528 7.004709 44 H 3.259349 3.960020 4.091308 10.986339 4.117526 45 H 2.515493 4.185657 2.765589 9.230688 3.745527 46 H 5.641778 6.968410 2.991348 9.638848 6.671273 47 H 6.638331 7.928671 3.469659 10.542127 7.746927 48 H 6.090844 6.953593 4.180230 11.327965 6.995634 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386292 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896517 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211722 4.789065 4.819099 3.915589 4.673558 18 C 6.672461 4.387701 4.272788 3.671321 4.347500 19 C 10.377979 8.975817 8.934452 8.921990 9.263424 20 C 7.387291 5.369406 5.286381 4.934339 5.478752 21 C 8.374883 6.411885 6.531467 6.147078 6.769752 22 C 9.255025 7.492881 7.598791 7.345469 7.885336 23 C 9.259112 7.685859 7.634344 7.544826 7.934193 24 C 8.374608 6.841802 6.603044 6.599906 6.872075 25 C 7.397460 5.642483 5.347177 5.237729 5.561896 26 C 3.316203 2.517892 1.524982 2.537842 2.998739 27 C 3.735574 3.585939 2.534092 3.623080 3.665551 28 C 4.403945 4.727779 3.809470 4.770808 4.657944 29 C 4.715030 5.087901 4.353908 5.125970 5.096593 30 C 4.383788 4.399084 3.851565 4.424419 4.637558 31 C 3.688589 3.113800 2.564738 3.127534 3.617184 32 H 3.130946 4.457736 5.221273 6.632456 7.638489 33 H 1.081084 2.861279 3.589964 4.875661 5.919138 34 H 4.381098 2.658089 1.923804 2.480358 3.077308 35 H 4.916030 2.739053 2.169165 1.093557 2.154789 36 H 8.130256 5.747207 5.878397 4.951789 5.672672 37 H 8.615759 6.563350 6.822464 6.313259 7.047949 38 H 10.091262 8.353754 8.560448 8.276653 8.864355 39 H 8.625400 7.299636 6.944818 7.075911 7.213846 40 H 6.849653 5.155470 4.630777 4.613401 4.789709 41 H 4.018584 3.824974 2.724823 3.863038 3.818562 42 H 5.547999 6.136045 5.437770 6.176811 6.060453 43 H 5.032416 5.080071 4.700885 5.099366 5.350148 44 H 2.725438 1.091295 2.189206 2.816846 4.227861 45 H 3.301899 1.091380 2.177689 2.730020 4.176175 46 H 6.076311 4.224450 2.785716 2.169520 1.092367 47 H 6.848967 4.712429 3.515193 2.172167 1.093082 48 H 5.880676 4.241902 2.830542 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759070 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533278 7.373755 28 C 6.128310 8.532101 7.909045 11.868541 8.753722 29 C 6.579229 8.992132 8.556430 12.919285 9.552185 30 C 5.874461 8.221717 7.968681 12.739380 9.100330 31 C 4.532894 6.859824 6.616177 11.498359 7.771876 32 H 6.759474 7.926054 7.041847 8.887181 7.135300 33 H 5.733876 7.630291 7.224154 11.294908 8.086358 34 H 2.436320 4.187178 3.172124 7.107402 3.783533 35 H 2.119182 4.263136 4.332674 9.804463 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768500 6.907815 42 H 7.643536 10.058873 9.632881 13.936942 10.622503 43 H 6.519901 8.782623 8.670869 13.633830 9.877281 44 H 3.386215 5.145619 5.014316 9.892356 6.135855 45 H 2.552528 3.923286 3.538358 8.138919 4.486221 46 H 2.767249 4.799252 4.189992 8.574635 5.085820 47 H 2.690992 4.482876 4.394826 9.432154 5.580346 48 H 3.436270 5.707383 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930657 6.719315 27 C 8.705468 9.614344 9.370982 8.149452 7.063854 28 C 10.088788 10.997928 10.730240 9.486771 8.425430 29 C 10.851019 11.859844 11.718469 10.529489 9.386771 30 C 10.333760 11.442484 11.463916 10.369442 9.137862 31 C 8.979627 10.112091 10.194818 9.152681 7.889553 32 H 7.905833 8.355946 8.091684 7.332430 6.823956 33 H 9.102245 10.066482 10.126402 9.223676 8.166976 34 H 5.112892 6.007117 5.854243 4.737404 3.545487 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676760 7.403525 6.419218 42 H 11.928309 12.926134 12.755881 11.546296 10.425417 43 H 11.064421 12.225352 12.329757 11.281034 10.016775 44 H 7.100224 8.259282 8.573386 7.796338 6.559603 45 H 5.426198 6.528696 6.830059 6.111407 4.920030 46 H 6.442882 7.429728 7.308391 6.150480 4.920328 47 H 6.778487 7.934066 8.088431 7.122536 5.810878 48 H 7.832890 8.935628 8.935816 7.822520 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645117 5.637800 6.466821 7.232425 7.238897 33 H 3.156635 3.668874 4.082643 4.086050 3.621163 34 H 3.196446 3.611174 4.996442 5.879390 5.636559 35 H 2.764374 4.042398 5.000503 5.057351 4.104270 36 H 7.302354 8.315330 9.603056 10.032399 9.217268 37 H 8.342476 9.148848 10.519219 11.167780 10.526095 38 H 10.060716 10.637999 12.023838 12.856386 12.392935 39 H 8.154358 8.188486 9.471600 10.606724 10.588463 40 H 5.900466 6.128602 7.467397 8.477623 8.320641 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739528 3.988566 4.928004 4.985127 4.051199 45 H 3.462575 4.491584 5.717453 6.140466 5.434907 46 H 3.324001 3.654300 4.734720 5.439765 5.222876 47 H 4.008388 4.727613 5.639644 5.960345 5.406272 48 H 2.666762 3.192209 3.928298 4.235707 3.847578 31 32 33 34 35 31 C 0.000000 32 H 6.495154 0.000000 33 H 3.120147 4.161997 0.000000 34 H 4.435995 5.005966 4.958748 0.000000 35 H 2.832797 7.123842 4.789513 3.483055 0.000000 36 H 7.857476 8.728010 8.554342 5.229406 5.206396 37 H 9.148615 8.359684 9.279009 5.640858 6.817414 38 H 11.046501 9.108845 10.906901 7.030400 8.943286 39 H 9.448898 7.389565 9.498268 5.025219 8.085039 40 H 7.131757 6.464411 7.579289 2.761437 5.629922 41 H 3.369445 5.293478 4.221898 3.170550 4.522595 42 H 3.390731 8.017045 4.853247 6.933336 6.064455 43 H 2.136241 8.028707 4.130997 6.557886 4.576312 44 H 2.806425 5.154480 2.687428 3.641697 2.564511 45 H 4.106438 4.594270 3.791856 2.555328 3.019869 46 H 4.248284 7.414981 6.252136 2.655725 3.062789 47 H 4.428778 8.594207 6.840481 3.887189 2.514402 48 H 3.065556 7.890616 5.742591 3.750285 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811204 10.096624 7.340881 5.439272 42 H 11.095208 12.250927 13.927997 11.582122 9.496003 43 H 9.728921 11.173582 13.144598 11.552264 9.241163 44 H 6.036948 7.111107 9.066895 8.311481 6.116856 45 H 4.829001 5.526250 7.347004 6.683725 4.608236 46 H 5.810312 6.879194 8.455292 6.376674 4.040567 47 H 5.373038 6.965499 8.863766 7.540657 5.153439 48 H 6.703480 8.112983 9.925170 8.087688 5.702445 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473495 5.985227 4.530362 0.000000 45 H 4.567433 7.199675 6.085397 1.772527 0.000000 46 H 3.495124 6.394540 6.057685 4.767557 4.406539 47 H 4.897051 6.874105 5.985673 4.912787 4.822189 48 H 3.556633 5.132396 4.544119 4.416969 4.736584 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2585321696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000013 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2251 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1353 736. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000049 -0.000000029 -0.000000354 2 9 0.000000229 0.000000541 0.000000342 3 9 0.000000270 0.000000876 0.000000194 4 8 0.000000078 0.000000092 0.000000073 5 7 0.000000477 0.000000247 0.000000391 6 7 -0.000000157 -0.000000020 0.000000393 7 7 0.000000200 0.000000204 0.000000642 8 7 -0.000000242 -0.000000036 -0.000000264 9 7 -0.000000494 -0.000001246 -0.000000715 10 6 0.000000249 -0.000000395 0.000000969 11 6 -0.000000199 -0.000000103 0.000000678 12 6 0.000000082 0.000000133 0.000000393 13 6 0.000000008 0.000000255 0.000000040 14 6 -0.000000023 0.000000294 -0.000000073 15 6 0.000000059 0.000000397 -0.000000313 16 6 0.000000092 -0.000000027 -0.000000131 17 6 -0.000000170 -0.000000357 -0.000000194 18 6 -0.000000027 -0.000000372 -0.000000472 19 6 -0.000000199 -0.000001248 -0.000000405 20 6 -0.000000181 -0.000000596 -0.000000371 21 6 -0.000000261 -0.000000795 -0.000000368 22 6 -0.000000333 -0.000000967 -0.000000445 23 6 -0.000000387 -0.000000888 -0.000000645 24 6 -0.000000253 -0.000000708 -0.000000508 25 6 -0.000000206 -0.000000513 -0.000000409 26 6 0.000000048 0.000000522 0.000000205 27 6 0.000000116 0.000000612 0.000000207 28 6 0.000000214 0.000000801 0.000000294 29 6 0.000000218 0.000000985 0.000000347 30 6 0.000000282 0.000000859 0.000000373 31 6 0.000000283 0.000000603 0.000000336 32 1 0.000000209 -0.000000222 0.000000767 33 1 0.000000320 0.000000303 0.000000761 34 1 -0.000000000 0.000000022 -0.000000078 35 1 0.000000036 0.000000315 -0.000000023 36 1 -0.000000214 -0.000000509 -0.000000334 37 1 -0.000000266 -0.000000830 -0.000000345 38 1 -0.000000340 -0.000001175 -0.000000458 39 1 -0.000000257 -0.000000687 -0.000000520 40 1 -0.000000171 -0.000000348 -0.000000404 41 1 0.000000136 0.000000469 0.000000062 42 1 0.000000323 0.000001130 0.000000411 43 1 0.000000320 0.000000967 0.000000455 44 1 0.000000143 0.000000169 0.000000389 45 1 0.000000038 -0.000000144 0.000000192 46 1 -0.000000050 0.000000357 -0.000000401 47 1 -0.000000020 0.000000446 -0.000000441 48 1 0.000000069 0.000000615 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001248 RMS 0.000000450 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 0.000000054 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= -1.64D-11 DEPred=-8.32D-12 R= 1.97D+00 Trust test= 1.97D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.55551254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 -0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 -0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 -0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.284990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977258 6.694376 2 9 0 -2.005380 10.811602 2.790459 3 9 0 2.380430 9.362862 -0.051219 4 8 0 1.084753 8.431540 4.468652 5 7 0 1.112904 11.207003 5.095356 6 7 0 2.111504 10.935116 5.962674 7 7 0 2.702804 12.624616 4.577923 8 7 0 -0.487055 7.380682 6.491407 9 7 0 3.763376 4.203110 11.978386 10 6 0 3.037970 11.809908 5.611630 11 6 0 1.483574 12.211743 4.279356 12 6 0 -0.111184 10.438721 5.109419 13 6 0 -0.054422 9.196626 4.176824 14 6 0 -1.350909 8.340591 4.375886 15 6 0 -1.363106 7.114367 3.453564 16 6 0 -1.472198 7.893359 5.806946 17 6 0 -2.182721 7.278573 8.051760 18 6 0 -0.862544 7.032631 7.771373 19 6 0 2.980401 4.686029 11.266882 20 6 0 0.125106 6.437947 8.682744 21 6 0 -0.109181 6.369118 10.064293 22 6 0 0.820816 5.793648 10.914434 23 6 0 2.016788 5.278590 10.393123 24 6 0 2.266421 5.349684 9.015728 25 6 0 1.326844 5.924530 8.174053 26 6 0 0.065208 9.648516 2.725255 27 6 0 1.182087 9.293447 1.967006 28 6 0 1.293242 9.720934 0.652485 29 6 0 0.324967 10.502232 0.040646 30 6 0 -0.793889 10.863889 0.784484 31 6 0 -0.902682 10.436140 2.097898 32 1 0 3.987951 11.865144 6.126189 33 1 0 0.841910 12.607204 3.504358 34 1 0 0.914041 7.995913 5.326343 35 1 0 -2.211648 8.972414 4.139676 36 1 0 -2.732895 7.070641 8.958195 37 1 0 -1.018902 6.784559 10.485370 38 1 0 0.632234 5.747674 11.981603 39 1 0 3.191812 4.952193 8.612740 40 1 0 1.515708 5.973326 7.107553 41 1 0 1.958475 8.684682 2.413071 42 1 0 0.446201 10.817703 -0.989493 43 1 0 -1.583713 11.472960 0.358724 44 1 0 -0.939518 11.090534 4.826703 45 1 0 -0.259687 10.114545 6.140906 46 1 0 -0.479548 6.497712 3.633361 47 1 0 -2.255034 6.509368 3.635962 48 1 0 -1.366245 7.421430 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918724 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246169 4.793263 0.000000 5 N 5.441759 3.897767 5.612015 2.845478 0.000000 6 N 5.920252 5.198744 6.221833 3.090988 1.350321 7 N 7.628552 5.352481 5.672030 4.495766 2.192064 8 N 2.556260 5.270061 7.413330 2.768830 4.376021 9 N 9.350309 12.703099 13.162332 9.025007 10.171314 10 C 7.203492 5.864384 6.203890 4.066303 2.082285 11 C 6.599083 4.043515 5.260642 3.805894 1.346386 12 C 4.088017 3.017382 5.830763 2.422731 1.445284 13 C 4.036465 2.887281 4.881852 1.402940 2.499593 14 C 2.847954 3.007957 5.879387 2.439125 3.847640 15 C 3.716405 3.810744 5.599402 2.959285 5.057250 16 C 1.738193 4.230794 7.163818 2.935757 4.262552 17 C 1.715143 6.339955 9.530208 4.984414 5.918955 18 C 2.543650 6.355801 8.782927 4.081284 5.337495 19 C 8.190297 11.585784 12.261001 7.989885 9.170517 20 C 3.983503 7.641129 9.482812 4.759612 6.048884 21 C 4.700520 8.731546 10.839015 6.081962 7.041943 22 C 6.074957 9.958224 11.636891 6.969666 7.953075 23 C 6.765799 10.227051 11.220419 6.775628 8.001839 24 C 6.297189 9.318520 9.916054 5.618726 7.141996 25 C 4.981781 7.998142 8.977042 4.480369 6.117898 26 C 5.265520 2.375785 3.626384 2.357952 3.023893 27 C 6.424480 3.625302 2.348207 2.647752 3.667841 28 C 7.594247 4.079387 1.343649 4.033502 4.688286 29 C 7.840135 3.617692 2.351920 4.946946 5.164072 30 C 6.926088 2.344010 3.609401 4.797782 4.726225 31 C 5.605755 1.355195 4.068102 3.686298 3.693450 32 H 7.985865 6.939529 6.856085 4.792246 3.124366 33 H 6.789758 3.441061 5.053209 4.292435 2.136650 34 H 4.112708 4.783496 5.739078 0.977009 3.225523 35 H 2.843150 2.290315 6.229224 3.356640 4.118174 36 H 2.449580 7.250175 10.609897 6.048346 6.842602 37 H 4.424843 8.740816 11.367621 6.583221 7.290738 38 H 6.772133 10.820235 12.685210 7.990765 8.800893 39 H 7.122528 9.759223 9.755846 5.806808 7.471044 40 H 4.925247 7.378636 7.967730 3.632126 5.621616 41 H 6.562391 4.514240 2.590502 2.247862 3.777796 42 H 8.873688 4.505365 2.595797 5.991065 6.133631 43 H 7.366599 2.555099 4.509434 5.767361 5.456936 44 H 4.157035 2.315202 6.148254 3.360971 2.073204 45 H 3.491410 3.841723 6.773305 2.726987 2.042216 46 H 4.211115 4.652773 5.474001 2.623822 5.181772 47 H 3.465809 4.391631 6.574592 3.942372 5.961595 48 H 4.611165 3.471372 4.882539 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434644 6.429266 0.000000 9 N 9.178092 11.261147 7.633483 0.000000 10 C 1.321677 1.358174 5.728686 9.946113 0.000000 11 C 2.204004 1.321411 5.667071 11.340669 2.086282 12 C 2.432035 3.602659 3.376799 10.053744 3.471245 13 C 3.301945 4.417498 2.973570 10.018740 4.295439 14 C 4.608445 5.901380 2.478528 10.053491 5.729353 15 C 5.741661 6.939644 3.172835 10.364788 6.787844 16 C 4.703133 6.428525 1.304543 8.894709 5.976547 17 C 6.014562 8.032190 2.306601 7.760989 7.330951 18 C 5.229316 7.360715 1.378566 6.863256 6.534590 19 C 8.242614 10.384623 6.487647 1.162970 9.095869 20 C 5.618637 7.859323 2.462813 5.393771 6.839187 21 C 6.527102 8.782868 3.732501 4.832395 7.702789 22 C 7.253999 9.505545 4.877742 3.510052 8.320510 23 C 7.185690 9.394215 5.090325 2.592351 8.158652 24 C 6.367275 8.532830 4.251915 3.511816 7.342865 25 C 5.532799 7.727650 2.870872 4.834555 6.643165 26 C 4.040241 4.387080 4.430797 11.355586 4.673339 27 C 4.418626 4.497350 5.187958 11.523989 4.802100 28 C 5.508348 5.082057 6.537526 12.838379 5.656943 29 C 6.200768 5.544863 7.212196 13.928792 6.332951 30 C 5.938016 5.451349 6.692970 13.799931 6.235338 31 C 4.926539 4.892799 5.367634 12.579619 5.455483 32 H 2.100653 2.150705 6.345822 9.643931 1.081798 33 H 3.232811 2.148434 6.164831 12.287103 3.146260 34 H 3.236935 5.018436 1.923267 8.170297 4.374816 35 H 5.085780 6.138605 3.322419 10.949546 6.146259 36 H 6.882988 8.920776 3.350368 7.716594 8.183094 37 H 6.890670 9.102488 4.073078 5.635881 8.091086 38 H 8.082406 10.314750 5.836246 3.491381 9.116731 39 H 6.632140 8.682451 4.892001 3.495051 7.487228 40 H 5.126897 7.214422 2.524152 5.648955 6.214560 41 H 4.205657 4.556719 4.930908 10.716222 4.600340 42 H 7.149800 6.273222 8.285405 14.930585 7.160765 43 H 6.734104 6.123902 7.453804 14.712533 7.004749 44 H 3.259344 3.960026 4.091328 10.986373 4.117526 45 H 2.515482 4.185657 2.765602 9.230724 3.745521 46 H 5.641791 6.968395 2.991341 9.638831 6.671275 47 H 6.638335 7.928664 3.469655 10.542112 7.746927 48 H 6.090860 6.953588 4.180225 11.327951 6.995645 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.386277 1.554270 0.000000 14 C 4.798899 2.545022 1.566302 0.000000 15 C 5.896505 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789068 4.819099 3.915589 4.673557 18 C 6.672455 4.387710 4.272789 3.671321 4.347496 19 C 10.377976 8.975841 8.934459 8.921989 9.263412 20 C 7.387285 5.369421 5.286384 4.934339 5.478745 21 C 8.374881 6.411900 6.531470 6.147078 6.769746 22 C 9.255023 7.492899 7.598795 7.345469 7.885327 23 C 9.259108 7.685880 7.634350 7.544825 7.934182 24 C 8.374601 6.841824 6.603050 6.599905 6.872062 25 C 7.397451 5.642503 5.347182 5.237728 5.561885 26 C 3.316192 2.517891 1.524981 2.537841 2.998737 27 C 3.735547 3.585939 2.534092 3.623080 3.665550 28 C 4.403925 4.727779 3.809470 4.770807 4.657942 29 C 4.715025 5.087899 4.353907 5.125969 5.096590 30 C 4.383798 4.399081 3.851564 4.424418 4.637555 31 C 3.688597 3.113797 2.564736 3.127533 3.617181 32 H 3.130947 4.457736 5.221282 6.632455 7.638496 33 H 1.081084 2.861280 3.589939 4.875654 5.919116 34 H 4.381070 2.658092 1.923805 2.480357 3.077308 35 H 4.916038 2.739052 2.169165 1.093557 2.154789 36 H 8.130257 5.747209 5.878397 4.951789 5.672671 37 H 8.615760 6.563360 6.822466 6.313260 7.047946 38 H 10.091262 8.353772 8.560452 8.276654 8.864348 39 H 8.625391 7.299660 6.944825 7.075909 7.213832 40 H 6.849641 5.155489 4.630782 4.613398 4.789695 41 H 4.018546 3.824975 2.724824 3.863039 3.818562 42 H 5.547996 6.136043 5.437770 6.176810 6.060449 43 H 5.032435 5.080068 4.700884 5.099365 5.350144 44 H 2.725449 1.091295 2.189207 2.816854 4.227866 45 H 3.301903 1.091380 2.177689 2.730014 4.176172 46 H 6.076291 4.224452 2.785718 2.169521 1.092366 47 H 6.848958 4.712429 3.515193 2.172167 1.093082 48 H 5.880664 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161024 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248317 5.759070 10.299709 6.767792 27 C 4.873460 7.239190 6.556103 10.533277 7.373752 28 C 6.128308 8.532099 7.909043 11.868538 8.753719 29 C 6.579228 8.992131 8.556428 12.919284 9.552184 30 C 5.874460 8.221718 7.968681 12.739383 9.100331 31 C 4.532893 6.859825 6.616178 11.498364 7.771878 32 H 6.759454 7.926011 7.041812 8.887157 7.135265 33 H 5.733876 7.630305 7.224157 11.294907 8.086360 34 H 2.436316 4.187172 3.172119 7.107403 3.783531 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583559 2.162950 38 H 6.867240 5.070630 4.648817 2.674286 3.408243 39 H 6.186754 5.883226 4.633996 2.675818 3.408380 40 H 3.782286 4.034052 2.686794 4.593743 2.151946 41 H 4.890204 7.135927 6.276848 9.768496 6.907811 42 H 7.643534 10.058872 9.632879 13.936940 10.622501 43 H 6.519900 8.782624 8.670869 13.633835 9.877283 44 H 3.386230 5.145638 5.014338 9.892388 6.135881 45 H 2.552524 3.923284 3.538369 8.138954 4.486243 46 H 2.767248 4.799249 4.189985 8.574619 5.085809 47 H 2.690992 4.482876 4.394822 9.432140 5.580338 48 H 3.436270 5.707382 5.404078 10.242592 6.527086 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082599 9.038867 7.930659 6.719315 27 C 8.705466 9.614342 9.370979 8.149450 7.063851 28 C 10.088786 10.997925 10.730236 9.486767 8.425426 29 C 10.851019 11.859844 11.718467 10.529487 9.386769 30 C 10.333763 11.442487 11.463918 10.369442 9.137861 31 C 8.979631 10.112096 10.194822 9.152684 7.889555 32 H 7.905786 8.355902 8.091656 7.332416 6.823938 33 H 9.102255 10.066490 10.126401 9.223667 8.166967 34 H 5.112888 6.007114 5.854243 4.737407 3.545489 35 H 6.804308 8.074511 8.404143 7.546732 6.171444 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257011 9.051271 8.676756 7.403521 6.419214 42 H 11.928308 12.926133 12.755879 11.546293 10.425414 43 H 11.064426 12.225357 12.329760 11.281035 10.016775 44 H 7.100252 8.259313 8.573417 7.796367 6.559631 45 H 5.426218 6.528721 6.830091 6.111442 4.920061 46 H 6.442872 7.429716 7.308375 6.150463 4.920313 47 H 6.778480 7.934056 8.088418 7.122521 5.810865 48 H 7.832884 8.935619 8.935804 7.822507 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645149 5.637845 6.466879 7.232484 7.238945 33 H 3.156597 3.668808 4.082577 4.086005 3.621147 34 H 3.196446 3.611175 4.996442 5.879390 5.636558 35 H 2.764375 4.042400 5.000504 5.057352 4.104270 36 H 7.302353 8.315328 9.603055 10.032399 9.217268 37 H 8.342477 9.148846 10.519217 11.167781 10.526099 38 H 10.060718 10.637997 12.023836 12.856387 12.392939 39 H 8.154360 8.188483 9.471595 10.606721 10.588463 40 H 5.900467 6.128599 7.467393 8.477619 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988559 4.927994 4.985115 4.051187 45 H 3.462573 4.491587 5.717454 6.140464 5.434901 46 H 3.324001 3.654299 4.734719 5.439763 5.222874 47 H 4.008386 4.727612 5.639641 5.960341 5.406267 48 H 2.666759 3.192206 3.928295 4.235702 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495189 0.000000 33 H 3.120137 4.161998 0.000000 34 H 4.435994 5.005958 4.958713 0.000000 35 H 2.832797 7.123843 4.789524 3.483054 0.000000 36 H 7.857477 8.727960 8.554362 5.229400 5.206397 37 H 9.148619 8.359627 9.279027 5.640851 6.817417 38 H 11.046506 9.108794 10.906914 7.030397 8.943289 39 H 9.448901 7.389564 9.498252 5.025225 8.085039 40 H 7.131757 6.464408 7.579271 2.761444 5.629921 41 H 3.369445 5.293520 4.221825 3.170551 4.522597 42 H 3.390731 8.017110 4.853205 6.933336 6.064456 43 H 2.136241 8.028754 4.131001 6.557885 4.576311 44 H 2.806416 5.154477 2.687447 3.641703 2.564518 45 H 4.106432 4.594261 3.791866 2.555338 3.019857 46 H 4.248282 7.414990 6.252103 2.655727 3.062789 47 H 4.428773 8.594209 6.840467 3.887189 2.514400 48 H 3.065552 7.890633 5.742564 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212961 8.811200 10.096619 7.340878 5.439270 42 H 11.095207 12.250928 13.927997 11.582118 9.495998 43 H 9.728923 11.173588 13.144604 11.552265 9.241162 44 H 6.036967 7.111134 9.066926 8.311510 6.116881 45 H 4.828999 5.526262 7.347028 6.683763 4.608267 46 H 5.810308 6.879187 8.455280 6.376655 4.040550 47 H 5.373039 6.965496 8.863758 7.540639 5.153424 48 H 6.703479 8.112981 9.925163 8.087673 5.702432 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473490 5.985214 4.530350 0.000000 45 H 4.567440 7.199673 6.085389 1.772528 0.000000 46 H 3.495126 6.394537 6.057682 4.767563 4.406541 47 H 4.897052 6.874100 5.985667 4.912793 4.822184 48 H 3.556633 5.132391 4.544114 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297524 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586366769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000015 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2421 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3526 3448. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 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 -0.000000105 -0.000000146 -0.000000056 2 9 0.000000128 0.000000613 0.000000282 3 9 0.000000186 0.000000903 0.000000265 4 8 -0.000000075 0.000000214 -0.000000018 5 7 -0.000000107 -0.000000109 0.000000643 6 7 0.000000242 -0.000000367 0.000000555 7 7 0.000000130 -0.000000027 0.000000844 8 7 0.000000071 -0.000000292 -0.000000177 9 7 -0.000000340 -0.000001334 -0.000000568 10 6 -0.000000014 0.000000055 0.000000478 11 6 0.000000500 0.000000384 0.000000685 12 6 0.000000182 0.000000089 0.000000258 13 6 0.000000188 0.000000169 0.000000199 14 6 0.000000063 0.000000203 -0.000000099 15 6 -0.000000043 0.000000485 -0.000000306 16 6 -0.000000162 0.000000083 -0.000000252 17 6 -0.000000094 -0.000000349 -0.000000452 18 6 -0.000000253 -0.000000353 -0.000000082 19 6 -0.000000467 -0.000001068 -0.000000703 20 6 -0.000000246 -0.000000512 -0.000000383 21 6 -0.000000241 -0.000000784 -0.000000498 22 6 -0.000000337 -0.000000985 -0.000000462 23 6 -0.000000288 -0.000000963 -0.000000416 24 6 -0.000000255 -0.000000703 -0.000000528 25 6 -0.000000258 -0.000000514 -0.000000417 26 6 0.000000283 0.000000459 0.000000168 27 6 0.000000205 0.000000541 0.000000125 28 6 0.000000237 0.000000828 0.000000166 29 6 0.000000341 0.000000924 0.000000361 30 6 0.000000235 0.000000889 0.000000392 31 6 0.000000120 0.000000705 0.000000194 32 1 0.000000061 -0.000000311 0.000000690 33 1 0.000000214 0.000000333 0.000000770 34 1 -0.000000021 -0.000000005 -0.000000126 35 1 0.000000111 0.000000356 0.000000003 36 1 -0.000000157 -0.000000473 -0.000000408 37 1 -0.000000233 -0.000000836 -0.000000364 38 1 -0.000000349 -0.000001160 -0.000000485 39 1 -0.000000250 -0.000000673 -0.000000518 40 1 -0.000000149 -0.000000332 -0.000000410 41 1 0.000000097 0.000000472 0.000000118 42 1 0.000000335 0.000001139 0.000000411 43 1 0.000000300 0.000000991 0.000000446 44 1 0.000000119 0.000000141 0.000000444 45 1 0.000000022 -0.000000032 0.000000334 46 1 0.000000027 0.000000352 -0.000000369 47 1 -0.000000011 0.000000406 -0.000000461 48 1 0.000000060 0.000000598 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001334 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000057 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= 2.82D-11 DEPred=-1.28D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.26055666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368370D-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 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 -0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A59 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A60 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A61 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A62 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A63 2.10878 -0.00000 0.00000 -0.00000 -0.00000 2.10878 A64 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A68 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 A69 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A70 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A74 2.13653 0.00000 0.00000 -0.00000 -0.00000 2.13653 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A77 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 -0.00000 0.00000 -0.00001 -0.00001 1.26254 D6 -0.84226 0.00000 0.00000 -0.00001 -0.00001 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00001 -0.00001 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D12 -3.11216 0.00000 0.00000 -0.00000 -0.00000 -3.11216 D13 0.03942 0.00000 0.00000 0.00000 0.00000 0.03942 D14 -1.56876 0.00000 0.00000 0.00003 0.00003 -1.56873 D15 2.56796 0.00000 0.00000 0.00003 0.00003 2.56799 D16 0.52848 0.00000 0.00000 0.00004 0.00004 0.52851 D17 1.53699 0.00000 0.00000 0.00003 0.00003 1.53703 D18 -0.60947 0.00000 0.00000 0.00004 0.00004 -0.60944 D19 -2.64895 0.00000 0.00000 0.00004 0.00004 -2.64892 D20 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D21 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D24 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D25 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D26 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 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0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 0.00000 0.00000 0.00000 0.00000 0.01582 D89 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D90 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D91 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14048 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 0.00000 0.00000 -0.00000 -0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.582659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977244 6.694369 2 9 0 -2.005370 10.811611 2.790470 3 9 0 2.380431 9.362866 -0.051218 4 8 0 1.084753 8.431521 4.468645 5 7 0 1.112911 11.206996 5.095351 6 7 0 2.111545 10.935087 5.962624 7 7 0 2.702781 12.624641 4.577910 8 7 0 -0.487058 7.380674 6.491407 9 7 0 3.763374 4.203133 11.978402 10 6 0 3.037990 11.809900 5.611577 11 6 0 1.483544 12.211767 4.279373 12 6 0 -0.111170 10.438705 5.109429 13 6 0 -0.054417 9.196616 4.176825 14 6 0 -1.350909 8.340587 4.375885 15 6 0 -1.363112 7.114366 3.453558 16 6 0 -1.472201 7.893350 5.806944 17 6 0 -2.182728 7.278560 8.051755 18 6 0 -0.862549 7.032621 7.771372 19 6 0 2.980397 4.686046 11.266895 20 6 0 0.125100 6.437944 8.682746 21 6 0 -0.109191 6.369114 10.064294 22 6 0 0.820806 5.793650 10.914438 23 6 0 2.016784 5.278600 10.393133 24 6 0 2.266421 5.349694 9.015739 25 6 0 1.326843 5.924533 8.174060 26 6 0 0.065212 9.648514 2.725259 27 6 0 1.182089 9.293444 1.967007 28 6 0 1.293246 9.720938 0.652488 29 6 0 0.324974 10.502244 0.040654 30 6 0 -0.793880 10.863903 0.784495 31 6 0 -0.902675 10.436147 2.097906 32 1 0 3.987989 11.865125 6.126104 33 1 0 0.841849 12.607249 3.504412 34 1 0 0.914042 7.995894 5.326336 35 1 0 -2.211644 8.972415 4.139678 36 1 0 -2.732904 7.070626 8.958189 37 1 0 -1.018915 6.784550 10.485367 38 1 0 0.632221 5.747677 11.981607 39 1 0 3.191816 4.952209 8.612754 40 1 0 1.515711 5.973330 7.107561 41 1 0 1.958474 8.684673 2.413068 42 1 0 0.446209 10.817721 -0.989483 43 1 0 -1.583701 11.472980 0.358739 44 1 0 -0.939512 11.090515 4.826730 45 1 0 -0.259657 10.114522 6.140917 46 1 0 -0.479555 6.497708 3.633350 47 1 0 -2.255040 6.509368 3.635955 48 1 0 -1.366251 7.421433 2.404882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918727 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793261 0.000000 5 N 5.441772 3.897754 5.612005 2.845490 0.000000 6 N 5.920289 5.198731 6.221775 3.090974 1.350321 7 N 7.628564 5.352448 5.672029 4.495798 2.192064 8 N 2.556261 5.270061 7.413334 2.768833 4.376027 9 N 9.350309 12.703090 13.162338 9.025006 10.171305 10 C 7.203524 5.864359 6.203838 4.066309 2.082285 11 C 6.599082 4.043487 5.260671 3.805932 1.346386 12 C 4.088022 3.017387 5.830763 2.422731 1.445284 13 C 4.036469 2.887284 4.881852 1.402939 2.499594 14 C 2.847954 3.007960 5.879388 2.439124 3.847642 15 C 3.716402 3.810749 5.599404 2.959281 5.057252 16 C 1.738193 4.230796 7.163820 2.935760 4.262560 17 C 1.715142 6.339955 9.530211 4.984418 5.918967 18 C 2.543650 6.355800 8.782931 4.081288 5.337502 19 C 8.190297 11.585776 12.261007 7.989884 9.170509 20 C 3.983503 7.641125 9.482817 4.759614 6.048887 21 C 4.700518 8.731541 10.839020 6.081966 7.041948 22 C 6.074956 9.958217 11.636896 6.969669 7.953076 23 C 6.765799 10.227044 11.220425 6.775629 8.001835 24 C 6.297189 9.318515 9.916061 5.618724 7.141989 25 C 4.981781 7.998139 8.977047 4.480368 6.117894 26 C 5.265523 2.375786 3.626384 2.357951 3.023884 27 C 6.424483 3.625303 2.348207 2.647750 3.667833 28 C 7.594249 4.079387 1.343648 4.033500 4.688275 29 C 7.840137 3.617692 2.351920 4.946945 5.164057 30 C 6.926090 2.344009 3.609401 4.797781 4.726209 31 C 5.605758 1.355196 4.068102 3.686298 3.693436 32 H 7.985907 6.939503 6.856008 4.792242 3.124365 33 H 6.789739 3.441030 5.053293 4.292488 2.136650 34 H 4.112715 4.783498 5.739076 0.977009 3.225535 35 H 2.843151 2.290318 6.229223 3.356639 4.118171 36 H 2.449579 7.250175 10.609900 6.048350 6.842614 37 H 4.424841 8.740810 11.367625 6.583227 7.290746 38 H 6.772131 10.820228 12.685216 7.990770 8.800895 39 H 7.122529 9.759218 9.755853 5.806804 7.471033 40 H 4.925249 7.378635 7.967735 3.632121 5.621609 41 H 6.562393 4.514240 2.590502 2.247859 3.777794 42 H 8.873689 4.505365 2.595797 5.991064 6.133615 43 H 7.366601 2.555098 4.509434 5.767361 5.456918 44 H 4.157022 2.315210 6.148266 3.360971 2.073202 45 H 3.491429 3.841737 6.773300 2.726981 2.042217 46 H 4.211113 4.652776 5.474002 2.623815 5.181774 47 H 3.465803 4.391637 6.574595 3.942368 5.961597 48 H 4.611161 3.471377 4.882543 3.359586 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434659 6.429287 0.000000 9 N 9.178090 11.261169 7.633483 0.000000 10 C 1.321678 1.358174 5.728709 9.946132 0.000000 11 C 2.204004 1.321411 5.667083 11.340675 2.086281 12 C 2.432036 3.602658 3.376789 10.053718 3.471244 13 C 3.301931 4.417506 2.973569 10.018733 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939652 3.172840 10.364801 6.787841 16 C 4.703151 6.428538 1.304543 8.894709 5.976566 17 C 6.014602 8.032208 2.306601 7.760989 7.330989 18 C 5.229344 7.360737 1.378566 6.863255 6.534624 19 C 8.242615 10.384646 6.487646 1.162970 9.095891 20 C 5.618658 7.859347 2.462813 5.393771 6.839219 21 C 6.527134 8.782893 3.732501 4.832395 7.702830 22 C 7.254023 9.505570 4.877742 3.510052 8.320547 23 C 7.185697 9.394239 5.090325 2.592351 8.158677 24 C 6.367269 8.532853 4.251915 3.511815 7.342881 25 C 5.532798 7.727674 2.870872 4.834555 6.643183 26 C 4.040208 4.387073 4.430798 11.355582 4.673310 27 C 4.418579 4.497353 5.187961 11.523990 4.802063 28 C 5.508295 5.082048 6.537529 12.838382 5.656895 29 C 6.200719 5.544837 7.212198 13.928792 6.332898 30 C 5.937978 5.451315 6.692971 13.799927 6.235292 31 C 4.926510 4.892773 5.367634 12.579613 5.455448 32 H 2.100652 2.150704 6.345849 9.643960 1.081798 33 H 3.232811 2.148434 6.164838 12.287107 3.146260 34 H 3.236932 5.018468 1.923270 8.170295 4.374832 35 H 5.085782 6.138597 3.322419 10.949543 6.146256 36 H 6.883033 8.920795 3.350368 7.716594 8.183137 37 H 6.890714 9.102512 4.073077 5.635881 8.091134 38 H 8.082436 10.314775 5.836246 3.491381 9.116773 39 H 6.632119 8.682473 4.892001 3.495051 7.487233 40 H 5.126883 7.214443 2.524153 5.648954 6.214567 41 H 4.205608 4.556739 4.930911 10.716225 4.600310 42 H 7.149749 6.273192 8.285408 14.930586 7.160708 43 H 6.734070 6.123859 7.453805 14.712527 7.004702 44 H 3.259350 3.960019 4.091306 10.986336 4.117526 45 H 2.515495 4.185657 2.765588 9.230684 3.745528 46 H 5.641777 6.968411 2.991349 9.638849 6.671273 47 H 6.638331 7.928671 3.469659 10.542128 7.746928 48 H 6.090842 6.953592 4.180230 11.327966 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451479 2.969471 2.523073 1.504214 2.481359 17 C 7.211723 4.789065 4.819100 3.915589 4.673558 18 C 6.672463 4.387700 4.272788 3.671321 4.347501 19 C 10.377982 8.975815 8.934452 8.921990 9.263425 20 C 7.387293 5.369405 5.286381 4.934339 5.478752 21 C 8.374886 6.411884 6.531467 6.147078 6.769753 22 C 9.255028 7.492880 7.598791 7.345469 7.885336 23 C 9.259116 7.685857 7.634344 7.544826 7.934194 24 C 8.374611 6.841800 6.603043 6.599906 6.872076 25 C 7.397463 5.642481 5.347176 5.237729 5.561897 26 C 3.316203 2.517892 1.524982 2.537842 2.998739 27 C 3.735575 3.585939 2.534092 3.623081 3.665551 28 C 4.403945 4.727779 3.809470 4.770808 4.657945 29 C 4.715028 5.087901 4.353908 5.125971 5.096594 30 C 4.383785 4.399085 3.851566 4.424420 4.637559 31 C 3.688585 3.113801 2.564738 3.127535 3.617184 32 H 3.130946 4.457736 5.221272 6.632456 7.638488 33 H 1.081084 2.861278 3.589966 4.875661 5.919139 34 H 4.381102 2.658089 1.923804 2.480358 3.077307 35 H 4.916028 2.739054 2.169165 1.093557 2.154789 36 H 8.130257 5.747207 5.878398 4.951789 5.672672 37 H 8.615762 6.563350 6.822464 6.313259 7.047949 38 H 10.091265 8.353754 8.560448 8.276653 8.864356 39 H 8.625403 7.299633 6.944817 7.075911 7.213848 40 H 6.849655 5.155467 4.630776 4.613401 4.789710 41 H 4.018587 3.824973 2.724822 3.863038 3.818562 42 H 5.547996 6.136045 5.437770 6.176812 6.060453 43 H 5.032411 5.080072 4.700886 5.099367 5.350148 44 H 2.725437 1.091295 2.189206 2.816845 4.227860 45 H 3.301899 1.091380 2.177689 2.730021 4.176176 46 H 6.076312 4.224449 2.785715 2.169520 1.092367 47 H 6.848967 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533278 7.373755 28 C 6.128310 8.532101 7.909046 11.868540 8.753723 29 C 6.579230 8.992132 8.556430 12.919285 9.552185 30 C 5.874461 8.221718 7.968682 12.739380 9.100330 31 C 4.532894 6.859825 6.616178 11.498359 7.771876 32 H 6.759477 7.926062 7.041855 8.887190 7.135309 33 H 5.733875 7.630290 7.224154 11.294910 8.086359 34 H 2.436320 4.187179 3.172124 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408379 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135930 6.276851 9.768500 6.907815 42 H 7.643537 10.058874 9.632881 13.936942 10.622503 43 H 6.519902 8.782624 8.670869 13.633830 9.877281 44 H 3.386213 5.145616 5.014314 9.892352 6.135852 45 H 2.552529 3.923287 3.538357 8.138916 4.486219 46 H 2.767250 4.799252 4.189993 8.574636 5.085821 47 H 2.690992 4.482875 4.394826 9.432155 5.580347 48 H 3.436270 5.707383 5.404082 10.242606 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930657 6.719314 27 C 8.705468 9.614344 9.370981 8.149452 7.063853 28 C 10.088788 10.997928 10.730240 9.486770 8.425430 29 C 10.851020 11.859844 11.718468 10.529489 9.386771 30 C 10.333760 11.442484 11.463916 10.369442 9.137862 31 C 8.979627 10.112092 10.194818 9.152681 7.889553 32 H 7.905844 8.355957 8.091694 7.332437 6.823962 33 H 9.102245 10.066483 10.126404 9.223679 8.166978 34 H 5.112893 6.007118 5.854243 4.737404 3.545486 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148485 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257016 9.051276 8.676760 7.403524 6.419217 42 H 11.928309 12.926134 12.755881 11.546296 10.425417 43 H 11.064422 12.225352 12.329757 11.281034 10.016775 44 H 7.100221 8.259279 8.573382 7.796334 6.559600 45 H 5.426197 6.528694 6.830056 6.111404 4.920027 46 H 6.442883 7.429729 7.308392 6.150481 4.920330 47 H 6.778487 7.934066 8.088431 7.122536 5.810879 48 H 7.832890 8.935628 8.935816 7.822521 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645112 5.637793 6.466811 7.232415 7.238888 33 H 3.156637 3.668880 4.082649 4.086052 3.621162 34 H 3.196446 3.611174 4.996441 5.879390 5.636559 35 H 2.764375 4.042398 5.000503 5.057352 4.104270 36 H 7.302354 8.315330 9.603057 10.032400 9.217269 37 H 8.342476 9.148849 10.519219 11.167781 10.526095 38 H 10.060716 10.637999 12.023838 12.856386 12.392936 39 H 8.154357 8.188485 9.471599 10.606723 10.588463 40 H 5.900466 6.128601 7.467397 8.477623 8.320641 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739529 3.988568 4.928006 4.985129 4.051201 45 H 3.462575 4.491584 5.717453 6.140467 5.434908 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008389 4.727613 5.639645 5.960346 5.406273 48 H 2.666762 3.192209 3.928299 4.235707 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495148 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435995 5.005969 4.958752 0.000000 35 H 2.832798 7.123842 4.789510 3.483055 0.000000 36 H 7.857477 8.728020 8.554340 5.229407 5.206396 37 H 9.148616 8.359696 9.279009 5.640859 6.817414 38 H 11.046501 9.108857 10.906902 7.030401 8.943286 39 H 9.448898 7.389569 9.498271 5.025218 8.085039 40 H 7.131757 6.464415 7.579291 2.761437 5.629922 41 H 3.369445 5.293471 4.221906 3.170549 4.522595 42 H 3.390731 8.017034 4.853249 6.933335 6.064456 43 H 2.136241 8.028699 4.130994 6.557886 4.576313 44 H 2.806428 5.154480 2.687425 3.641696 2.564510 45 H 4.106440 4.594271 3.791855 2.555327 3.019871 46 H 4.248284 7.414980 6.252138 2.655725 3.062789 47 H 4.428778 8.594207 6.840481 3.887188 2.514403 48 H 3.065556 7.890614 5.742592 3.750285 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811204 10.096624 7.340881 5.439272 42 H 11.095208 12.250928 13.927997 11.582122 9.496003 43 H 9.728922 11.173583 13.144598 11.552264 9.241163 44 H 6.036945 7.111105 9.066892 8.311477 6.116853 45 H 4.829003 5.526250 7.347002 6.683721 4.608232 46 H 5.810312 6.879195 8.455293 6.376676 4.040569 47 H 5.373038 6.965499 8.863766 7.540658 5.153440 48 H 6.703479 8.112983 9.925170 8.087690 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473496 5.985230 4.530365 0.000000 45 H 4.567431 7.199676 6.085399 1.772527 0.000000 46 H 3.495124 6.394540 6.057685 4.767556 4.406539 47 H 4.897051 6.874106 5.985674 4.912786 4.822191 48 H 3.556634 5.132397 4.544119 4.416969 4.736585 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584832671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000016 -0.000007 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1364 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2849 2420. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000047 -0.000000016 -0.000000334 2 9 0.000000255 0.000000516 0.000000390 3 9 0.000000270 0.000000876 0.000000189 4 8 0.000000178 0.000000063 0.000000023 5 7 0.000000144 0.000000022 0.000000403 6 7 0.000000045 0.000000058 0.000000516 7 7 0.000000335 -0.000000007 0.000000988 8 7 -0.000000178 -0.000000024 -0.000000230 9 7 -0.000000489 -0.000001254 -0.000000709 10 6 0.000000302 -0.000000154 0.000000660 11 6 0.000000088 0.000000100 0.000000649 12 6 -0.000000071 0.000000010 0.000000323 13 6 -0.000000025 0.000000316 0.000000013 14 6 0.000000027 0.000000323 -0.000000130 15 6 0.000000083 0.000000363 -0.000000312 16 6 0.000000064 -0.000000057 -0.000000112 17 6 -0.000000176 -0.000000363 -0.000000181 18 6 -0.000000103 -0.000000357 -0.000000537 19 6 -0.000000237 -0.000001220 -0.000000433 20 6 -0.000000153 -0.000000612 -0.000000352 21 6 -0.000000264 -0.000000806 -0.000000320 22 6 -0.000000326 -0.000000960 -0.000000449 23 6 -0.000000362 -0.000000905 -0.000000605 24 6 -0.000000249 -0.000000713 -0.000000506 25 6 -0.000000179 -0.000000515 -0.000000421 26 6 -0.000000019 0.000000535 0.000000216 27 6 0.000000144 0.000000623 0.000000166 28 6 0.000000192 0.000000804 0.000000319 29 6 0.000000232 0.000000974 0.000000350 30 6 0.000000332 0.000000851 0.000000317 31 6 0.000000250 0.000000599 0.000000405 32 1 0.000000095 -0.000000252 0.000000731 33 1 0.000000199 0.000000331 0.000000671 34 1 -0.000000032 -0.000000006 0.000000018 35 1 0.000000001 0.000000348 -0.000000038 36 1 -0.000000200 -0.000000500 -0.000000356 37 1 -0.000000267 -0.000000831 -0.000000347 38 1 -0.000000342 -0.000001173 -0.000000474 39 1 -0.000000264 -0.000000682 -0.000000530 40 1 -0.000000177 -0.000000350 -0.000000406 41 1 0.000000138 0.000000466 0.000000059 42 1 0.000000319 0.000001130 0.000000415 43 1 0.000000308 0.000000973 0.000000461 44 1 0.000000124 0.000000210 0.000000354 45 1 0.000000059 -0.000000181 0.000000225 46 1 -0.000000062 0.000000361 -0.000000402 47 1 -0.000000032 0.000000454 -0.000000431 48 1 0.000000070 0.000000632 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000057 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= 8.64D-12 DEPred=-1.58D-11 R=-5.46D-01 Trust test=-5.46D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.06213376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 -0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.331822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977256 6.694374 2 9 0 -2.005379 10.811603 2.790462 3 9 0 2.380428 9.362863 -0.051221 4 8 0 1.084754 8.431538 4.468651 5 7 0 1.112905 11.207001 5.095356 6 7 0 2.111508 10.935111 5.962670 7 7 0 2.702803 12.624617 4.577924 8 7 0 -0.487055 7.380681 6.491407 9 7 0 3.763376 4.203115 11.978390 10 6 0 3.037973 11.809905 5.611627 11 6 0 1.483572 12.211745 4.279359 12 6 0 -0.111183 10.438719 5.109419 13 6 0 -0.054421 9.196625 4.176823 14 6 0 -1.350909 8.340590 4.375885 15 6 0 -1.363106 7.114366 3.453563 16 6 0 -1.472198 7.893358 5.806945 17 6 0 -2.182722 7.278572 8.051758 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980400 4.686032 11.266884 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109182 6.369119 10.064293 22 6 0 0.820815 5.793649 10.914434 23 6 0 2.016788 5.278593 10.393125 24 6 0 2.266421 5.349685 9.015730 25 6 0 1.326844 5.924530 8.174054 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182087 9.293447 1.967005 28 6 0 1.293241 9.720935 0.652484 29 6 0 0.324966 10.502234 0.040647 30 6 0 -0.793889 10.863891 0.784486 31 6 0 -0.902682 10.436141 2.097899 32 1 0 3.987955 11.865139 6.126183 33 1 0 0.841906 12.607208 3.504365 34 1 0 0.914042 7.995911 5.326342 35 1 0 -2.211647 8.972414 4.139675 36 1 0 -2.732896 7.070639 8.958194 37 1 0 -1.018903 6.784559 10.485369 38 1 0 0.632232 5.747677 11.981603 39 1 0 3.191812 4.952195 8.612743 40 1 0 1.515708 5.973326 7.107554 41 1 0 1.958475 8.684681 2.413069 42 1 0 0.446199 10.817706 -0.989492 43 1 0 -1.583713 11.472963 0.358728 44 1 0 -0.939517 11.090532 4.826705 45 1 0 -0.259684 10.114542 6.140907 46 1 0 -0.479548 6.497711 3.633359 47 1 0 -2.255034 6.509368 3.635960 48 1 0 -1.366244 7.421430 2.404886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918722 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246169 4.793264 0.000000 5 N 5.441760 3.897765 5.612015 2.845479 0.000000 6 N 5.920255 5.198742 6.221830 3.090987 1.350321 7 N 7.628553 5.352478 5.672032 4.495769 2.192064 8 N 2.556261 5.270059 7.413331 2.768831 4.376021 9 N 9.350309 12.703097 13.162336 9.025007 10.171311 10 C 7.203495 5.864381 6.203888 4.066303 2.082285 11 C 6.599083 4.043513 5.260647 3.805897 1.346386 12 C 4.088017 3.017381 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881852 1.402940 2.499593 14 C 2.847954 3.007957 5.879387 2.439125 3.847640 15 C 3.716405 3.810745 5.599401 2.959284 5.057250 16 C 1.738193 4.230793 7.163818 2.935758 4.262552 17 C 1.715143 6.339953 9.530209 4.984414 5.918955 18 C 2.543650 6.355799 8.782928 4.081285 5.337494 19 C 8.190297 11.585782 12.261004 7.989885 9.170514 20 C 3.983503 7.641127 9.482814 4.759613 6.048882 21 C 4.700520 8.731544 10.839017 6.081963 7.041942 22 C 6.074957 9.958221 11.636893 6.969666 7.953073 23 C 6.765799 10.227048 11.220422 6.775629 8.001837 24 C 6.297189 9.318518 9.916058 5.618726 7.141994 25 C 4.981781 7.998141 8.977045 4.480369 6.117896 26 C 5.265520 2.375785 3.626384 2.357952 3.023893 27 C 6.424480 3.625302 2.348207 2.647752 3.667841 28 C 7.594247 4.079387 1.343649 4.033502 4.688286 29 C 7.840134 3.617693 2.351920 4.946947 5.164072 30 C 6.926087 2.344010 3.609401 4.797782 4.726224 31 C 5.605755 1.355196 4.068102 3.686298 3.693449 32 H 7.985868 6.939526 6.856081 4.792244 3.124366 33 H 6.789756 3.441059 5.053218 4.292441 2.136650 34 H 4.112709 4.783495 5.739079 0.977009 3.225523 35 H 2.843150 2.290314 6.229223 3.356640 4.118174 36 H 2.449580 7.250173 10.609898 6.048346 6.842602 37 H 4.424842 8.740813 11.367622 6.583222 7.290737 38 H 6.772132 10.820232 12.685213 7.990766 8.800890 39 H 7.122528 9.759222 9.755850 5.806808 7.471042 40 H 4.925247 7.378636 7.967733 3.632126 5.621614 41 H 6.562392 4.514240 2.590502 2.247863 3.777798 42 H 8.873687 4.505366 2.595797 5.991066 6.133631 43 H 7.366597 2.555099 4.509434 5.767361 5.456935 44 H 4.157034 2.315200 6.148255 3.360971 2.073204 45 H 3.491411 3.841722 6.773305 2.726986 2.042216 46 H 4.211114 4.652773 5.474002 2.623822 5.181772 47 H 3.465808 4.391631 6.574592 3.942372 5.961595 48 H 4.611165 3.471374 4.882538 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434644 6.429267 0.000000 9 N 9.178089 11.261146 7.633483 0.000000 10 C 1.321678 1.358174 5.728687 9.946112 0.000000 11 C 2.204004 1.321411 5.667072 11.340667 2.086282 12 C 2.432035 3.602659 3.376798 10.053741 3.471245 13 C 3.301944 4.417499 2.973570 10.018740 4.295438 14 C 4.608444 5.901380 2.478528 10.053491 5.729353 15 C 5.741660 6.939645 3.172836 10.364790 6.787843 16 C 4.703134 6.428526 1.304543 8.894709 5.976548 17 C 6.014564 8.032190 2.306601 7.760989 7.330953 18 C 5.229317 7.360716 1.378566 6.863256 6.534592 19 C 8.242611 10.384622 6.487647 1.162970 9.095868 20 C 5.618637 7.859323 2.462813 5.393771 6.839188 21 C 6.527102 8.782868 3.732501 4.832395 7.702790 22 C 7.253998 9.505544 4.877742 3.510052 8.320510 23 C 7.185687 9.394214 5.090325 2.592351 8.158651 24 C 6.367272 8.532830 4.251915 3.511816 7.342864 25 C 5.532797 7.727651 2.870872 4.834555 6.643164 26 C 4.040239 4.387080 4.430797 11.355586 4.673337 27 C 4.418623 4.497352 5.187959 11.523990 4.802098 28 C 5.508345 5.082059 6.537527 12.838381 5.656941 29 C 6.200764 5.544863 7.212196 13.928793 6.332948 30 C 5.938013 5.451347 6.692970 13.799931 6.235334 31 C 4.926537 4.892798 5.367633 12.579618 5.455480 32 H 2.100653 2.150704 6.345823 9.643929 1.081798 33 H 3.232811 2.148435 6.164831 12.287102 3.146260 34 H 3.236933 5.018437 1.923267 8.170297 4.374816 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882991 8.920777 3.350368 7.716594 8.183097 37 H 6.890672 9.102487 4.073077 5.635881 8.091088 38 H 8.082406 10.314749 5.836246 3.491381 9.116732 39 H 6.632136 8.682451 4.892001 3.495051 7.487226 40 H 5.126894 7.214423 2.524153 5.648955 6.214558 41 H 4.205654 4.556723 4.930910 10.716224 4.600339 42 H 7.149797 6.273222 8.285406 14.930587 7.160762 43 H 6.734101 6.123900 7.453803 14.712532 7.004745 44 H 3.259345 3.960026 4.091326 10.986369 4.117526 45 H 2.515483 4.185657 2.765599 9.230720 3.745522 46 H 5.641790 6.968396 2.991343 9.638834 6.671275 47 H 6.638334 7.928665 3.469656 10.542115 7.746927 48 H 6.090858 6.953589 4.180226 11.327954 6.995643 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672455 4.387708 4.272789 3.671321 4.347497 19 C 10.377974 8.975837 8.934458 8.921989 9.263414 20 C 7.387285 5.369419 5.286384 4.934339 5.478746 21 C 8.374880 6.411897 6.531469 6.147078 6.769747 22 C 9.255021 7.492896 7.598795 7.345469 7.885329 23 C 9.259107 7.685877 7.634349 7.544825 7.934184 24 C 8.374600 6.841822 6.603050 6.599905 6.872065 25 C 7.397451 5.642500 5.347181 5.237728 5.561887 26 C 3.316194 2.517891 1.524981 2.537841 2.998737 27 C 3.735551 3.585940 2.534092 3.623080 3.665549 28 C 4.403929 4.727779 3.809470 4.770807 4.657942 29 C 4.715027 5.087899 4.353907 5.125969 5.096590 30 C 4.383798 4.399081 3.851564 4.424417 4.637555 31 C 3.688597 3.113797 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221281 6.632455 7.638494 33 H 1.081084 2.861280 3.589942 4.875656 5.919120 34 H 4.381072 2.658091 1.923805 2.480357 3.077308 35 H 4.916037 2.739052 2.169165 1.093557 2.154789 36 H 8.130257 5.747209 5.878397 4.951789 5.672671 37 H 8.615758 6.563358 6.822465 6.313260 7.047947 38 H 10.091260 8.353769 8.560451 8.276654 8.864350 39 H 8.625391 7.299657 6.944825 7.075910 7.213834 40 H 6.849642 5.155487 4.630782 4.613399 4.789697 41 H 4.018552 3.824976 2.724824 3.863039 3.818562 42 H 5.547998 6.136043 5.437770 6.176809 6.060449 43 H 5.032434 5.080067 4.700884 5.099364 5.350144 44 H 2.725448 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177689 2.730014 4.176172 46 H 6.076294 4.224452 2.785718 2.169520 1.092366 47 H 6.848960 4.712429 3.515193 2.172167 1.093082 48 H 5.880665 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248317 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533278 7.373754 28 C 6.128308 8.532099 7.909043 11.868540 8.753721 29 C 6.579227 8.992130 8.556428 12.919286 9.552184 30 C 5.874459 8.221717 7.968680 12.739383 9.100331 31 C 4.532892 6.859824 6.616177 11.498363 7.771877 32 H 6.759455 7.926014 7.041814 8.887156 7.135266 33 H 5.733877 7.630304 7.224156 11.294906 8.086359 34 H 2.436316 4.187173 3.172120 7.107403 3.783532 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583559 2.162950 38 H 6.867240 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890205 7.135928 6.276850 9.768499 6.907813 42 H 7.643534 10.058872 9.632879 13.936942 10.622501 43 H 6.519899 8.782622 8.670868 13.633834 9.877282 44 H 3.386228 5.145636 5.014336 9.892384 6.135878 45 H 2.552524 3.923283 3.538367 8.138950 4.486240 46 H 2.767248 4.799250 4.189986 8.574621 5.085811 47 H 2.690992 4.482876 4.394823 9.432143 5.580340 48 H 3.436270 5.707383 5.404078 10.242594 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038867 7.930659 6.719316 27 C 8.705467 9.614343 9.370981 8.149452 7.063853 28 C 10.088787 10.997926 10.730238 9.486769 8.425428 29 C 10.851019 11.859844 11.718468 10.529489 9.386770 30 C 10.333762 11.442486 11.463918 10.369443 9.137862 31 C 8.979629 10.112094 10.194821 9.152684 7.889555 32 H 7.905788 8.355903 8.091655 7.332414 6.823937 33 H 9.102252 10.066487 10.126400 9.223667 8.166967 34 H 5.112888 6.007115 5.854243 4.737407 3.545489 35 H 6.804308 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290680 37 H 1.085121 2.133205 3.389965 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257013 9.051274 8.676758 7.403524 6.419217 42 H 11.928308 12.926134 12.755881 11.546295 10.425415 43 H 11.064424 12.225355 12.329759 11.281035 10.016775 44 H 7.100249 8.259309 8.573413 7.796364 6.559628 45 H 5.426215 6.528718 6.830087 6.111438 4.920057 46 H 6.442874 7.429718 7.308377 6.150466 4.920315 47 H 6.778482 7.934058 8.088420 7.122524 5.810868 48 H 7.832885 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645146 5.637842 6.466875 7.232479 7.238941 33 H 3.156602 3.668817 4.082585 4.086011 3.621149 34 H 3.196447 3.611176 4.996443 5.879391 5.636559 35 H 2.764375 4.042399 5.000503 5.057350 4.104269 36 H 7.302353 8.315328 9.603055 10.032398 9.217267 37 H 8.342476 9.148847 10.519218 11.167780 10.526097 38 H 10.060718 10.637998 12.023837 12.856387 12.392938 39 H 8.154360 8.188486 9.471598 10.606723 10.588464 40 H 5.900467 6.128601 7.467395 8.477621 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988559 4.927994 4.985115 4.051186 45 H 3.462573 4.491587 5.717455 6.140464 5.434901 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960341 5.406267 48 H 2.666759 3.192206 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495185 0.000000 33 H 3.120139 4.161998 0.000000 34 H 4.435994 5.005958 4.958716 0.000000 35 H 2.832796 7.123843 4.789524 3.483054 0.000000 36 H 7.857476 8.727964 8.554359 5.229401 5.206397 37 H 9.148617 8.359630 9.279023 5.640852 6.817417 38 H 11.046504 9.108796 10.906911 7.030397 8.943289 39 H 9.448901 7.389561 9.498253 5.025224 8.085040 40 H 7.131758 6.464406 7.579273 2.761444 5.629921 41 H 3.369445 5.293517 4.221834 3.170552 4.522596 42 H 3.390731 8.017106 4.853210 6.933336 6.064454 43 H 2.136240 8.028750 4.131001 6.557885 4.576310 44 H 2.806415 5.154478 2.687445 3.641702 2.564517 45 H 4.106431 4.594263 3.791865 2.555336 3.019858 46 H 4.248283 7.414988 6.252107 2.655728 3.062789 47 H 4.428774 8.594208 6.840469 3.887190 2.514400 48 H 3.065552 7.890631 5.742567 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762311 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811202 10.096622 7.340881 5.439272 42 H 11.095206 12.250928 13.927997 11.582121 9.496000 43 H 9.728921 11.173585 13.144602 11.552265 9.241163 44 H 6.036965 7.111131 9.066922 8.311507 6.116878 45 H 4.828999 5.526260 7.347024 6.683758 4.608263 46 H 5.810309 6.879188 8.455282 6.376658 4.040552 47 H 5.373039 6.965497 8.863760 7.540642 5.153427 48 H 6.703480 8.112981 9.925164 8.087675 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473491 5.985214 4.530349 0.000000 45 H 4.567440 7.199673 6.085389 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767563 4.406541 47 H 4.897051 6.874100 5.985667 4.912792 4.822184 48 H 3.556631 5.132391 4.544115 4.416969 4.736579 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586434580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000014 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 982. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2260 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1103 309. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000078 -0.000000150 -0.000000116 2 9 0.000000111 0.000000631 0.000000239 3 9 0.000000188 0.000000905 0.000000264 4 8 -0.000000106 0.000000226 -0.000000024 5 7 0.000000138 0.000000142 0.000000534 6 7 0.000000138 -0.000000461 0.000000537 7 7 -0.000000042 0.000000068 0.000000621 8 7 0.000000008 -0.000000278 -0.000000228 9 7 -0.000000345 -0.000001328 -0.000000574 10 6 -0.000000032 -0.000000090 0.000000672 11 6 0.000000329 0.000000270 0.000000693 12 6 0.000000223 0.000000146 0.000000345 13 6 0.000000162 0.000000170 0.000000206 14 6 0.000000028 0.000000192 -0.000000058 15 6 -0.000000053 0.000000476 -0.000000304 16 6 -0.000000155 0.000000105 -0.000000250 17 6 -0.000000110 -0.000000342 -0.000000426 18 6 -0.000000187 -0.000000352 -0.000000093 19 6 -0.000000495 -0.000001058 -0.000000721 20 6 -0.000000248 -0.000000513 -0.000000398 21 6 -0.000000250 -0.000000784 -0.000000471 22 6 -0.000000298 -0.000001005 -0.000000472 23 6 -0.000000268 -0.000000971 -0.000000437 24 6 -0.000000262 -0.000000707 -0.000000472 25 6 -0.000000235 -0.000000523 -0.000000421 26 6 0.000000308 0.000000450 0.000000186 27 6 0.000000184 0.000000535 0.000000164 28 6 0.000000260 0.000000816 0.000000153 29 6 0.000000304 0.000000941 0.000000373 30 6 0.000000216 0.000000887 0.000000419 31 6 0.000000162 0.000000703 0.000000144 32 1 0.000000153 -0.000000295 0.000000738 33 1 0.000000293 0.000000298 0.000000840 34 1 -0.000000002 0.000000004 -0.000000160 35 1 0.000000130 0.000000320 0.000000019 36 1 -0.000000179 -0.000000484 -0.000000376 37 1 -0.000000242 -0.000000833 -0.000000362 38 1 -0.000000357 -0.000001156 -0.000000482 39 1 -0.000000260 -0.000000668 -0.000000523 40 1 -0.000000153 -0.000000331 -0.000000411 41 1 0.000000101 0.000000470 0.000000123 42 1 0.000000336 0.000001138 0.000000409 43 1 0.000000310 0.000000985 0.000000446 44 1 0.000000158 0.000000117 0.000000466 45 1 0.000000031 -0.000000015 0.000000300 46 1 0.000000023 0.000000351 -0.000000374 47 1 -0.000000003 0.000000407 -0.000000468 48 1 0.000000060 0.000000588 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001328 RMS 0.000000448 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 0.000000064 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= -1.05D-11 DEPred=-1.33D-11 R= 7.85D-01 Trust test= 7.85D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.86551960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 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3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.515630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977243 6.694370 2 9 0 -2.005370 10.811612 2.790469 3 9 0 2.380432 9.362865 -0.051217 4 8 0 1.084753 8.431520 4.468645 5 7 0 1.112912 11.206997 5.095350 6 7 0 2.111547 10.935088 5.962620 7 7 0 2.702778 12.624644 4.577906 8 7 0 -0.487058 7.380674 6.491407 9 7 0 3.763373 4.203132 11.978403 10 6 0 3.037991 11.809902 5.611572 11 6 0 1.483541 12.211770 4.279372 12 6 0 -0.111170 10.438705 5.109430 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350909 8.340587 4.375886 15 6 0 -1.363112 7.114366 3.453559 16 6 0 -1.472201 7.893351 5.806944 17 6 0 -2.182728 7.278560 8.051755 18 6 0 -0.862549 7.032621 7.771372 19 6 0 2.980397 4.686045 11.266895 20 6 0 0.125100 6.437943 8.682746 21 6 0 -0.109192 6.369112 10.064294 22 6 0 0.820805 5.793648 10.914439 23 6 0 2.016783 5.278599 10.393133 24 6 0 2.266421 5.349694 9.015739 25 6 0 1.326843 5.924533 8.174060 26 6 0 0.065212 9.648514 2.725259 27 6 0 1.182089 9.293444 1.967008 28 6 0 1.293247 9.720938 0.652489 29 6 0 0.324975 10.502244 0.040655 30 6 0 -0.793878 10.863903 0.784495 31 6 0 -0.902674 10.436147 2.097906 32 1 0 3.987991 11.865128 6.126096 33 1 0 0.841843 12.607252 3.504413 34 1 0 0.914043 7.995893 5.326336 35 1 0 -2.211644 8.972415 4.139678 36 1 0 -2.732904 7.070626 8.958189 37 1 0 -1.018917 6.784548 10.485367 38 1 0 0.632220 5.747674 11.981607 39 1 0 3.191816 4.952209 8.612755 40 1 0 1.515712 5.973331 7.107561 41 1 0 1.958475 8.684673 2.413070 42 1 0 0.446210 10.817721 -0.989482 43 1 0 -1.583699 11.472981 0.358739 44 1 0 -0.939512 11.090515 4.826733 45 1 0 -0.259654 10.114522 6.140918 46 1 0 -0.479555 6.497708 3.633351 47 1 0 -2.255041 6.509368 3.635956 48 1 0 -1.366252 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918728 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642856 4.246171 4.793260 0.000000 5 N 5.441774 3.897753 5.612003 2.845491 0.000000 6 N 5.920293 5.198730 6.221770 3.090974 1.350321 7 N 7.628565 5.352445 5.672027 4.495801 2.192064 8 N 2.556261 5.270061 7.413334 2.768833 4.376028 9 N 9.350309 12.703091 13.162337 9.025006 10.171307 10 C 7.203527 5.864357 6.203834 4.066310 2.082285 11 C 6.599082 4.043484 5.260672 3.805935 1.346386 12 C 4.088023 3.017388 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499594 14 C 2.847954 3.007961 5.879388 2.439124 3.847642 15 C 3.716402 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230797 7.163820 2.935760 4.262561 17 C 1.715142 6.339956 9.530211 4.984419 5.918969 18 C 2.543650 6.355801 8.782931 4.081288 5.337504 19 C 8.190297 11.585777 12.261006 7.989884 9.170512 20 C 3.983503 7.641126 9.482816 4.759615 6.048889 21 C 4.700518 8.731542 10.839020 6.081967 7.041951 22 C 6.074956 9.958218 11.636896 6.969669 7.953079 23 C 6.765799 10.227045 11.220424 6.775629 8.001837 24 C 6.297189 9.318515 9.916060 5.618724 7.141991 25 C 4.981781 7.998139 8.977046 4.480368 6.117895 26 C 5.265523 2.375786 3.626384 2.357951 3.023883 27 C 6.424483 3.625303 2.348207 2.647749 3.667832 28 C 7.594249 4.079387 1.343648 4.033499 4.688273 29 C 7.840137 3.617692 2.351920 4.946944 5.164055 30 C 6.926090 2.344009 3.609401 4.797781 4.726207 31 C 5.605758 1.355196 4.068102 3.686298 3.693435 32 H 7.985910 6.939501 6.856002 4.792243 3.124365 33 H 6.789737 3.441026 5.053297 4.292491 2.136650 34 H 4.112715 4.783498 5.739075 0.977009 3.225537 35 H 2.843151 2.290318 6.229223 3.356639 4.118171 36 H 2.449579 7.250176 10.609900 6.048351 6.842616 37 H 4.424841 8.740812 11.367625 6.583228 7.290750 38 H 6.772131 10.820229 12.685216 7.990770 8.800898 39 H 7.122529 9.759219 9.755851 5.806803 7.471034 40 H 4.925249 7.378635 7.967734 3.632120 5.621610 41 H 6.562392 4.514240 2.590502 2.247858 3.777793 42 H 8.873690 4.505365 2.595797 5.991063 6.133613 43 H 7.366602 2.555098 4.509434 5.767361 5.456917 44 H 4.157021 2.315212 6.148268 3.360971 2.073202 45 H 3.491431 3.841740 6.773299 2.726980 2.042217 46 H 4.211113 4.652776 5.474002 2.623815 5.181775 47 H 3.465803 4.391638 6.574595 3.942368 5.961597 48 H 4.611161 3.471378 4.882543 3.359586 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434662 6.429289 0.000000 9 N 9.178093 11.261175 7.633483 0.000000 10 C 1.321678 1.358174 5.728712 9.946138 0.000000 11 C 2.204004 1.321411 5.667084 11.340679 2.086281 12 C 2.432036 3.602658 3.376789 10.053718 3.471244 13 C 3.301931 4.417506 2.973569 10.018733 4.295433 14 C 4.608445 5.901384 2.478528 10.053491 5.729355 15 C 5.741652 6.939653 3.172840 10.364801 6.787841 16 C 4.703153 6.428539 1.304543 8.894709 5.976568 17 C 6.014606 8.032210 2.306601 7.760989 7.330993 18 C 5.229348 7.360740 1.378566 6.863255 6.534628 19 C 8.242619 10.384652 6.487646 1.162970 9.095897 20 C 5.618662 7.859351 2.462813 5.393771 6.839224 21 C 6.527139 8.782898 3.732501 4.832395 7.702836 22 C 7.254028 9.505575 4.877742 3.510052 8.320554 23 C 7.185701 9.394244 5.090325 2.592351 8.158683 24 C 6.367272 8.532858 4.251915 3.511815 7.342885 25 C 5.532801 7.727677 2.870872 4.834555 6.643187 26 C 4.040206 4.387072 4.430798 11.355582 4.673308 27 C 4.418575 4.497352 5.187960 11.523989 4.802060 28 C 5.508291 5.082046 6.537529 12.838381 5.656890 29 C 6.200715 5.544834 7.212198 13.928791 6.332893 30 C 5.937975 5.451310 6.692972 13.799927 6.235287 31 C 4.926508 4.892770 5.367634 12.579614 5.455445 32 H 2.100652 2.150704 6.345852 9.643968 1.081798 33 H 3.232811 2.148434 6.164838 12.287110 3.146260 34 H 3.236934 5.018471 1.923270 8.170295 4.374834 35 H 5.085783 6.138596 3.322419 10.949543 6.146256 36 H 6.883038 8.920797 3.350368 7.716595 8.183142 37 H 6.890720 9.102517 4.073077 5.635881 8.091141 38 H 8.082442 10.314781 5.836246 3.491381 9.116780 39 H 6.632121 8.682477 4.892001 3.495051 7.487236 40 H 5.126884 7.214446 2.524153 5.648954 6.214569 41 H 4.205605 4.556740 4.930911 10.716224 4.600308 42 H 7.149745 6.273188 8.285408 14.930586 7.160703 43 H 6.734067 6.123854 7.453805 14.712528 7.004697 44 H 3.259350 3.960018 4.091304 10.986335 4.117526 45 H 2.515495 4.185657 2.765588 9.230683 3.745528 46 H 5.641777 6.968412 2.991349 9.638849 6.671273 47 H 6.638332 7.928671 3.469660 10.542127 7.746928 48 H 6.090842 6.953591 4.180230 11.327965 6.995632 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386293 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211724 4.789065 4.819100 3.915589 4.673558 18 C 6.672465 4.387700 4.272788 3.671321 4.347500 19 C 10.377986 8.975815 8.934452 8.921990 9.263425 20 C 7.387296 5.369405 5.286381 4.934339 5.478752 21 C 8.374889 6.411885 6.531467 6.147078 6.769752 22 C 9.255032 7.492880 7.598791 7.345469 7.885336 23 C 9.259119 7.685857 7.634344 7.544826 7.934194 24 C 8.374614 6.841799 6.603043 6.599906 6.872076 25 C 7.397466 5.642480 5.347176 5.237729 5.561897 26 C 3.316202 2.517893 1.524982 2.537842 2.998739 27 C 3.735575 3.585939 2.534092 3.623081 3.665551 28 C 4.403945 4.727780 3.809470 4.770808 4.657945 29 C 4.715026 5.087902 4.353908 5.125971 5.096594 30 C 4.383782 4.399085 3.851566 4.424420 4.637559 31 C 3.688583 3.113802 2.564738 3.127535 3.617185 32 H 3.130946 4.457736 5.221271 6.632457 7.638488 33 H 1.081084 2.861278 3.589966 4.875660 5.919139 34 H 4.381104 2.658089 1.923804 2.480358 3.077307 35 H 4.916027 2.739054 2.169165 1.093557 2.154789 36 H 8.130258 5.747207 5.878398 4.951789 5.672671 37 H 8.615765 6.563350 6.822465 6.313259 7.047949 38 H 10.091269 8.353754 8.560448 8.276653 8.864356 39 H 8.625406 7.299632 6.944817 7.075911 7.213848 40 H 6.849657 5.155466 4.630775 4.613401 4.789710 41 H 4.018589 3.824973 2.724822 3.863038 3.818562 42 H 5.547995 6.136046 5.437770 6.176812 6.060453 43 H 5.032408 5.080072 4.700886 5.099368 5.350149 44 H 2.725436 1.091295 2.189206 2.816845 4.227860 45 H 3.301898 1.091380 2.177689 2.730022 4.176177 46 H 6.076314 4.224449 2.785715 2.169520 1.092367 47 H 6.848967 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241902 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533278 7.373755 28 C 6.128310 8.532101 7.909046 11.868540 8.753722 29 C 6.579230 8.992133 8.556430 12.919285 9.552185 30 C 5.874462 8.221719 7.968682 12.739380 9.100331 31 C 4.532895 6.859826 6.616178 11.498359 7.771877 32 H 6.759480 7.926067 7.041860 8.887198 7.135315 33 H 5.733875 7.630289 7.224154 11.294913 8.086361 34 H 2.436320 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890206 7.135929 6.276851 9.768499 6.907815 42 H 7.643537 10.058874 9.632881 13.936941 10.622503 43 H 6.519902 8.782625 8.670870 13.633831 9.877282 44 H 3.386212 5.145615 5.014312 9.892351 6.135850 45 H 2.552530 3.923288 3.538357 8.138915 4.486218 46 H 2.767250 4.799252 4.189992 8.574636 5.085821 47 H 2.690992 4.482875 4.394826 9.432155 5.580346 48 H 3.436270 5.707382 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082597 9.038865 7.930657 6.719314 27 C 8.705468 9.614344 9.370981 8.149451 7.063853 28 C 10.088788 10.997928 10.730239 9.486770 8.425429 29 C 10.851020 11.859844 11.718468 10.529489 9.386771 30 C 10.333761 11.442484 11.463916 10.369441 9.137861 31 C 8.979628 10.112093 10.194818 9.152681 7.889553 32 H 7.905852 8.355965 8.091701 7.332443 6.823967 33 H 9.102247 10.066485 10.126407 9.223681 8.166980 34 H 5.112893 6.007118 5.854243 4.737404 3.545486 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051276 8.676759 7.403524 6.419217 42 H 11.928309 12.926135 12.755881 11.546295 10.425416 43 H 11.064423 12.225353 12.329757 11.281034 10.016775 44 H 7.100220 8.259278 8.573381 7.796333 6.559599 45 H 5.426197 6.528694 6.830055 6.111402 4.920025 46 H 6.442883 7.429729 7.308392 6.150481 4.920330 47 H 6.778486 7.934065 8.088431 7.122536 5.810879 48 H 7.832890 8.935628 8.935816 7.822521 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645110 5.637789 6.466806 7.232409 7.238884 33 H 3.156638 3.668883 4.082652 4.086053 3.621161 34 H 3.196446 3.611173 4.996441 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057352 4.104271 36 H 7.302355 8.315330 9.603057 10.032400 9.217269 37 H 8.342477 9.148849 10.519220 11.167781 10.526097 38 H 10.060717 10.638000 12.023839 12.856387 12.392936 39 H 8.154357 8.188484 9.471598 10.606723 10.588462 40 H 5.900465 6.128600 7.467396 8.477622 8.320641 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739531 3.988569 4.928008 4.985131 4.051204 45 H 3.462575 4.491583 5.717452 6.140467 5.434909 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008389 4.727613 5.639645 5.960347 5.406274 48 H 2.666762 3.192209 3.928299 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495145 0.000000 33 H 3.120144 4.161997 0.000000 34 H 4.435995 5.005972 4.958754 0.000000 35 H 2.832798 7.123842 4.789508 3.483055 0.000000 36 H 7.857478 8.728026 8.554339 5.229407 5.206396 37 H 9.148617 8.359705 9.279011 5.640859 6.817414 38 H 11.046502 9.108866 10.906905 7.030402 8.943286 39 H 9.448898 7.389574 9.498274 5.025218 8.085039 40 H 7.131757 6.464418 7.579293 2.761436 5.629922 41 H 3.369445 5.293468 4.221910 3.170548 4.522595 42 H 3.390731 8.017027 4.853250 6.933335 6.064456 43 H 2.136240 8.028694 4.130991 6.557886 4.576313 44 H 2.806430 5.154480 2.687424 3.641696 2.564509 45 H 4.106441 4.594272 3.791855 2.555326 3.019873 46 H 4.248284 7.414981 6.252139 2.655724 3.062789 47 H 4.428779 8.594208 6.840481 3.887188 2.514403 48 H 3.065557 7.890613 5.742592 3.750285 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212964 8.811204 10.096624 7.340879 5.439270 42 H 11.095209 12.250929 13.927998 11.582121 9.496002 43 H 9.728923 11.173584 13.144599 11.552263 9.241163 44 H 6.036944 7.111104 9.066891 8.311476 6.116851 45 H 4.829004 5.526250 7.347002 6.683718 4.608230 46 H 5.810311 6.879194 8.455292 6.376676 4.040569 47 H 5.373037 6.965498 8.863765 7.540658 5.153441 48 H 6.703479 8.112983 9.925170 8.087690 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985232 4.530367 0.000000 45 H 4.567430 7.199676 6.085401 1.772527 0.000000 46 H 3.495124 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874106 5.985674 4.912786 4.822192 48 H 3.556634 5.132397 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2584246284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000014 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2210 1158. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000051 -0.000000006 -0.000000316 2 9 0.000000294 0.000000492 0.000000412 3 9 0.000000278 0.000000872 0.000000179 4 8 0.000000195 0.000000053 0.000000049 5 7 0.000000067 -0.000000106 0.000000460 6 7 0.000000042 0.000000153 0.000000456 7 7 0.000000458 0.000000036 0.000001033 8 7 -0.000000163 -0.000000027 -0.000000212 9 7 -0.000000487 -0.000001258 -0.000000705 10 6 0.000000307 -0.000000159 0.000000646 11 6 0.000000115 0.000000068 0.000000711 12 6 -0.000000065 -0.000000018 0.000000286 13 6 -0.000000024 0.000000320 -0.000000001 14 6 0.000000054 0.000000352 -0.000000140 15 6 0.000000085 0.000000367 -0.000000316 16 6 0.000000053 -0.000000089 -0.000000104 17 6 -0.000000170 -0.000000375 -0.000000193 18 6 -0.000000112 -0.000000361 -0.000000526 19 6 -0.000000219 -0.000001225 -0.000000419 20 6 -0.000000155 -0.000000609 -0.000000343 21 6 -0.000000262 -0.000000802 -0.000000340 22 6 -0.000000347 -0.000000950 -0.000000455 23 6 -0.000000366 -0.000000906 -0.000000601 24 6 -0.000000254 -0.000000709 -0.000000528 25 6 -0.000000193 -0.000000510 -0.000000419 26 6 -0.000000041 0.000000543 0.000000196 27 6 0.000000148 0.000000627 0.000000154 28 6 0.000000199 0.000000795 0.000000351 29 6 0.000000254 0.000000976 0.000000316 30 6 0.000000318 0.000000859 0.000000316 31 6 0.000000211 0.000000593 0.000000470 32 1 0.000000068 -0.000000246 0.000000702 33 1 0.000000174 0.000000351 0.000000631 34 1 -0.000000038 -0.000000006 0.000000033 35 1 -0.000000006 0.000000367 -0.000000052 36 1 -0.000000190 -0.000000493 -0.000000368 37 1 -0.000000260 -0.000000832 -0.000000350 38 1 -0.000000340 -0.000001174 -0.000000471 39 1 -0.000000261 -0.000000684 -0.000000530 40 1 -0.000000176 -0.000000350 -0.000000404 41 1 0.000000128 0.000000475 0.000000047 42 1 0.000000320 0.000001131 0.000000406 43 1 0.000000301 0.000000976 0.000000459 44 1 0.000000083 0.000000223 0.000000334 45 1 0.000000055 -0.000000187 0.000000217 46 1 -0.000000060 0.000000362 -0.000000401 47 1 -0.000000036 0.000000454 -0.000000427 48 1 0.000000071 0.000000636 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000071 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= -1.55D-11 DEPred=-1.52D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.80253812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 -0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00000 0.00000 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 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-0.00000 3.14068 D30 0.91561 -0.00000 0.00000 -0.00002 -0.00002 0.91559 D31 3.03151 0.00000 0.00000 -0.00002 -0.00002 3.03149 D32 -1.13778 -0.00000 0.00000 -0.00002 -0.00002 -1.13780 D33 3.04617 0.00000 0.00000 -0.00002 -0.00002 3.04615 D34 -1.12111 0.00000 0.00000 -0.00002 -0.00002 -1.12113 D35 0.99279 -0.00000 0.00000 -0.00002 -0.00002 0.99277 D36 -1.14973 -0.00000 0.00000 -0.00002 -0.00002 -1.14975 D37 0.96617 0.00000 0.00000 -0.00002 -0.00002 0.96615 D38 3.08007 -0.00000 0.00000 -0.00002 -0.00002 3.08005 D39 -1.05278 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D40 1.07699 -0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D42 3.11901 -0.00000 0.00000 -0.00000 -0.00000 3.11901 D43 -1.03440 -0.00000 0.00000 -0.00000 -0.00000 -1.03440 D44 1.02945 -0.00000 0.00000 -0.00000 -0.00000 1.02945 D45 1.01203 0.00000 0.00000 -0.00000 -0.00000 1.01202 D46 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D47 -1.07753 0.00000 0.00000 -0.00000 -0.00000 -1.07753 D48 -0.01374 -0.00000 0.00000 0.00000 0.00000 -0.01373 D49 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14065 D50 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 D51 -1.05804 0.00000 0.00000 0.00000 0.00000 -1.05804 D52 -2.11172 -0.00000 0.00000 0.00000 0.00000 -2.11172 D53 1.04455 -0.00000 0.00000 0.00000 0.00000 1.04455 D54 1.00634 -0.00000 0.00000 0.00000 0.00000 1.00634 D55 3.10183 -0.00000 0.00000 0.00000 0.00000 3.10183 D56 -1.09024 -0.00000 0.00000 0.00000 0.00000 -1.09024 D57 -1.13356 0.00000 0.00000 0.00000 0.00000 -1.13356 D58 0.96193 0.00000 0.00000 0.00000 0.00000 0.96193 D59 3.05305 0.00000 0.00000 0.00000 0.00000 3.05305 D60 3.08506 -0.00000 0.00000 0.00000 0.00000 3.08506 D61 -1.10264 0.00000 0.00000 0.00000 0.00000 -1.10263 D62 0.98848 -0.00000 0.00000 0.00000 0.00000 0.98848 D63 2.36089 -0.00000 0.00000 -0.00001 -0.00001 2.36089 D64 -0.80861 -0.00000 0.00000 -0.00001 -0.00001 -0.80861 D65 -1.77172 -0.00000 0.00000 -0.00001 -0.00001 -1.77172 D66 1.34197 -0.00000 0.00000 -0.00001 -0.00001 1.34196 D67 0.30060 -0.00000 0.00000 -0.00001 -0.00001 0.30059 D68 -2.86890 -0.00000 0.00000 -0.00001 -0.00001 -2.86891 D69 -0.01284 0.00000 0.00000 0.00000 0.00000 -0.01284 D70 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D71 3.10298 0.00000 0.00000 -0.00000 -0.00000 3.10298 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86892 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D74 -0.27440 -0.00000 0.00000 -0.00000 -0.00000 -0.27440 D75 -0.28915 -0.00000 0.00000 -0.00000 -0.00000 -0.28915 D76 2.85072 -0.00000 0.00000 -0.00000 -0.00000 2.85072 D77 3.12914 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 -0.00000 0.00000 -0.00000 -0.00000 -0.03177 D79 -0.01076 0.00000 0.00000 -0.00000 -0.00000 -0.01076 D80 3.11153 0.00000 0.00000 0.00000 0.00000 3.11153 D81 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D83 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D84 3.14115 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.613894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.977255 6.694373 2 9 0 -2.005379 10.811603 2.790463 3 9 0 2.380427 9.362864 -0.051222 4 8 0 1.084754 8.431538 4.468651 5 7 0 1.112905 11.207001 5.095357 6 7 0 2.111508 10.935110 5.962672 7 7 0 2.702804 12.624616 4.577926 8 7 0 -0.487055 7.380681 6.491406 9 7 0 3.763376 4.203116 11.978390 10 6 0 3.037973 11.809904 5.611629 11 6 0 1.483573 12.211745 4.279360 12 6 0 -0.111183 10.438719 5.109419 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350908 8.340590 4.375885 15 6 0 -1.363106 7.114366 3.453562 16 6 0 -1.472198 7.893357 5.806945 17 6 0 -2.182722 7.278571 8.051758 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980400 4.686033 11.266885 20 6 0 0.125105 6.437947 8.682744 21 6 0 -0.109182 6.369120 10.064293 22 6 0 0.820815 5.793651 10.914435 23 6 0 2.016788 5.278593 10.393125 24 6 0 2.266421 5.349685 9.015730 25 6 0 1.326844 5.924530 8.174054 26 6 0 0.065208 9.648515 2.725255 27 6 0 1.182086 9.293447 1.967004 28 6 0 1.293240 9.720935 0.652483 29 6 0 0.324965 10.502234 0.040646 30 6 0 -0.793890 10.863891 0.784486 31 6 0 -0.902682 10.436141 2.097900 32 1 0 3.987955 11.865137 6.126186 33 1 0 0.841908 12.607208 3.504365 34 1 0 0.914042 7.995911 5.326342 35 1 0 -2.211647 8.972414 4.139675 36 1 0 -2.732896 7.070639 8.958193 37 1 0 -1.018903 6.784561 10.485369 38 1 0 0.632233 5.747679 11.981603 39 1 0 3.191812 4.952194 8.612743 40 1 0 1.515708 5.973325 7.107554 41 1 0 1.958475 8.684681 2.413067 42 1 0 0.446197 10.817707 -0.989492 43 1 0 -1.583714 11.472964 0.358728 44 1 0 -0.939517 11.090532 4.826704 45 1 0 -0.259685 10.114541 6.140906 46 1 0 -0.479548 6.497710 3.633358 47 1 0 -2.255034 6.509368 3.635960 48 1 0 -1.366244 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918721 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793265 0.000000 5 N 5.441759 3.897765 5.612016 2.845479 0.000000 6 N 5.920254 5.198742 6.221832 3.090987 1.350321 7 N 7.628553 5.352479 5.672034 4.495769 2.192064 8 N 2.556261 5.270059 7.413332 2.768831 4.376020 9 N 9.350309 12.703096 13.162337 9.025007 10.171310 10 C 7.203494 5.864382 6.203890 4.066303 2.082285 11 C 6.599082 4.043513 5.260648 3.805897 1.346386 12 C 4.088017 3.017380 5.830763 2.422731 1.445284 13 C 4.036466 2.887281 4.881853 1.402940 2.499593 14 C 2.847954 3.007956 5.879387 2.439125 3.847640 15 C 3.716405 3.810745 5.599401 2.959284 5.057250 16 C 1.738193 4.230792 7.163818 2.935758 4.262552 17 C 1.715143 6.339952 9.530209 4.984414 5.918955 18 C 2.543650 6.355798 8.782929 4.081285 5.337494 19 C 8.190297 11.585781 12.261006 7.989885 9.170513 20 C 3.983503 7.641126 9.482815 4.759613 6.048882 21 C 4.700519 8.731542 10.839018 6.081962 7.041940 22 C 6.074957 9.958219 11.636894 6.969666 7.953071 23 C 6.765799 10.227047 11.220423 6.775629 8.001835 24 C 6.297189 9.318518 9.916059 5.618726 7.141994 25 C 4.981781 7.998140 8.977046 4.480370 6.117896 26 C 5.265520 2.375785 3.626384 2.357952 3.023893 27 C 6.424480 3.625302 2.348207 2.647753 3.667842 28 C 7.594246 4.079387 1.343649 4.033503 4.688287 29 C 7.840134 3.617693 2.351920 4.946947 5.164072 30 C 6.926086 2.344010 3.609401 4.797782 4.726225 31 C 5.605754 1.355196 4.068102 3.686298 3.693449 32 H 7.985867 6.939527 6.856084 4.792244 3.124366 33 H 6.789756 3.441060 5.053218 4.292440 2.136650 34 H 4.112709 4.783494 5.739080 0.977009 3.225523 35 H 2.843150 2.290314 6.229222 3.356640 4.118174 36 H 2.449580 7.250172 10.609898 6.048346 6.842601 37 H 4.424842 8.740811 11.367623 6.583221 7.290735 38 H 6.772132 10.820231 12.685214 7.990766 8.800889 39 H 7.122528 9.759222 9.755852 5.806808 7.471042 40 H 4.925247 7.378635 7.967735 3.632126 5.621615 41 H 6.562392 4.514240 2.590502 2.247864 3.777799 42 H 8.873686 4.505366 2.595797 5.991066 6.133631 43 H 7.366596 2.555099 4.509434 5.767361 5.456935 44 H 4.157035 2.315198 6.148254 3.360971 2.073204 45 H 3.491410 3.841720 6.773305 2.726987 2.042216 46 H 4.211114 4.652773 5.474002 2.623822 5.181772 47 H 3.465808 4.391631 6.574591 3.942372 5.961595 48 H 4.611165 3.471374 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434643 6.429266 0.000000 9 N 9.178087 11.261143 7.633483 0.000000 10 C 1.321678 1.358174 5.728686 9.946109 0.000000 11 C 2.204004 1.321411 5.667072 11.340665 2.086282 12 C 2.432036 3.602659 3.376798 10.053741 3.471245 13 C 3.301944 4.417499 2.973570 10.018740 4.295438 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939645 3.172836 10.364791 6.787843 16 C 4.703133 6.428525 1.304543 8.894709 5.976548 17 C 6.014563 8.032189 2.306601 7.760989 7.330952 18 C 5.229316 7.360715 1.378566 6.863256 6.534591 19 C 8.242610 10.384620 6.487647 1.162970 9.095865 20 C 5.618635 7.859321 2.462813 5.393771 6.839186 21 C 6.527100 8.782866 3.732501 4.832395 7.702787 22 C 7.253996 9.505541 4.877742 3.510052 8.320507 23 C 7.185686 9.394212 5.090325 2.592351 8.158648 24 C 6.367271 8.532828 4.251915 3.511816 7.342862 25 C 5.532796 7.727649 2.870872 4.834555 6.643163 26 C 4.040240 4.387081 4.430797 11.355586 4.673338 27 C 4.418624 4.497353 5.187959 11.523991 4.802099 28 C 5.508347 5.082060 6.537527 12.838382 5.656943 29 C 6.200766 5.544865 7.212196 13.928794 6.332950 30 C 5.938014 5.451349 6.692970 13.799931 6.235336 31 C 4.926537 4.892799 5.367633 12.579618 5.455481 32 H 2.100653 2.150704 6.345821 9.643926 1.081798 33 H 3.232811 2.148435 6.164831 12.287100 3.146260 34 H 3.236932 5.018437 1.923267 8.170297 4.374815 35 H 5.085780 6.138605 3.322420 10.949546 6.146259 36 H 6.882989 8.920776 3.350368 7.716594 8.183096 37 H 6.890669 9.102485 4.073077 5.635881 8.091085 38 H 8.082403 10.314746 5.836246 3.491381 9.116728 39 H 6.632135 8.682450 4.892001 3.495051 7.487225 40 H 5.126894 7.214422 2.524153 5.648955 6.214558 41 H 4.205656 4.556724 4.930910 10.716225 4.600340 42 H 7.149799 6.273224 8.285406 14.930588 7.160765 43 H 6.734102 6.123902 7.453803 14.712532 7.004747 44 H 3.259345 3.960026 4.091326 10.986369 4.117526 45 H 2.515483 4.185657 2.765599 9.230720 3.745522 46 H 5.641790 6.968397 2.991343 9.638834 6.671275 47 H 6.638334 7.928665 3.469656 10.542116 7.746927 48 H 6.090858 6.953590 4.180226 11.327954 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386280 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451474 2.969473 2.523072 1.504214 2.481358 17 C 7.211720 4.789067 4.819099 3.915589 4.673557 18 C 6.672455 4.387708 4.272788 3.671321 4.347497 19 C 10.377973 8.975837 8.934458 8.921990 9.263415 20 C 7.387284 5.369418 5.286384 4.934339 5.478746 21 C 8.374878 6.411896 6.531469 6.147078 6.769748 22 C 9.255020 7.492895 7.598794 7.345469 7.885329 23 C 9.259105 7.685877 7.634349 7.544825 7.934184 24 C 8.374599 6.841822 6.603050 6.599905 6.872065 25 C 7.397451 5.642500 5.347182 5.237728 5.561887 26 C 3.316195 2.517891 1.524981 2.537841 2.998737 27 C 3.735552 3.585940 2.534092 3.623080 3.665549 28 C 4.403930 4.727779 3.809470 4.770806 4.657941 29 C 4.715029 5.087899 4.353907 5.125968 5.096590 30 C 4.383799 4.399080 3.851564 4.424417 4.637555 31 C 3.688598 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457736 5.221281 6.632454 7.638495 33 H 1.081084 2.861280 3.589942 4.875656 5.919120 34 H 4.381071 2.658091 1.923805 2.480357 3.077309 35 H 4.916038 2.739051 2.169165 1.093557 2.154789 36 H 8.130256 5.747208 5.878397 4.951789 5.672671 37 H 8.615756 6.563357 6.822465 6.313260 7.047947 38 H 10.091258 8.353768 8.560451 8.276654 8.864350 39 H 8.625390 7.299658 6.944825 7.075910 7.213835 40 H 6.849642 5.155488 4.630782 4.613399 4.789698 41 H 4.018552 3.824976 2.724824 3.863039 3.818562 42 H 5.547999 6.136043 5.437769 6.176809 6.060449 43 H 5.032435 5.080066 4.700884 5.099364 5.350144 44 H 2.725448 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177689 2.730013 4.176171 46 H 6.076294 4.224452 2.785718 2.169520 1.092366 47 H 6.848960 4.712428 3.515193 2.172167 1.093082 48 H 5.880666 4.241900 2.830541 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299709 6.767792 27 C 4.873461 7.239191 6.556104 10.533279 7.373754 28 C 6.128308 8.532099 7.909044 11.868541 8.753721 29 C 6.579227 8.992130 8.556428 12.919286 9.552184 30 C 5.874459 8.221716 7.968680 12.739383 9.100330 31 C 4.532892 6.859823 6.616176 11.498363 7.771877 32 H 6.759454 7.926012 7.041812 8.887153 7.135264 33 H 5.733877 7.630304 7.224156 11.294904 8.086358 34 H 2.436317 4.187173 3.172120 7.107403 3.783531 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675818 3.408380 40 H 3.782287 4.034052 2.686794 4.593743 2.151946 41 H 4.890205 7.135929 6.276850 9.768500 6.907814 42 H 7.643534 10.058871 9.632879 13.936943 10.622502 43 H 6.519899 8.782621 8.670868 13.633834 9.877282 44 H 3.386229 5.145636 5.014336 9.892385 6.135879 45 H 2.552523 3.923283 3.538367 8.138950 4.486240 46 H 2.767248 4.799250 4.189986 8.574622 5.085811 47 H 2.690992 4.482876 4.394823 9.432144 5.580340 48 H 3.436270 5.707383 5.404078 10.242595 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038867 7.930660 6.719316 27 C 8.705467 9.614344 9.370981 8.149453 7.063854 28 C 10.088787 10.997927 10.730239 9.486770 8.425429 29 C 10.851019 11.859844 11.718469 10.529489 9.386771 30 C 10.333761 11.442485 11.463918 10.369443 9.137862 31 C 8.979628 10.112094 10.194821 9.152684 7.889555 32 H 7.905785 8.355899 8.091652 7.332412 6.823936 33 H 9.102251 10.066486 10.126399 9.223666 8.166967 34 H 5.112888 6.007115 5.854243 4.737407 3.545489 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051274 8.676759 7.403525 6.419218 42 H 11.928308 12.926134 12.755881 11.546296 10.425416 43 H 11.064423 12.225354 12.329759 11.281035 10.016775 44 H 7.100248 8.259309 8.573413 7.796364 6.559628 45 H 5.426214 6.528717 6.830087 6.111438 4.920057 46 H 6.442874 7.429718 7.308378 6.150466 4.920316 47 H 6.778482 7.934059 8.088421 7.122524 5.810868 48 H 7.832885 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645147 5.637844 6.466878 7.232482 7.238942 33 H 3.156602 3.668817 4.082585 4.086012 3.621150 34 H 3.196447 3.611176 4.996444 5.879391 5.636559 35 H 2.764374 4.042398 5.000502 5.057350 4.104268 36 H 7.302353 8.315329 9.603055 10.032398 9.217266 37 H 8.342476 9.148847 10.519217 11.167780 10.526096 38 H 10.060718 10.637998 12.023837 12.856386 12.392937 39 H 8.154361 8.188487 9.471599 10.606724 10.588465 40 H 5.900468 6.128602 7.467397 8.477622 8.320641 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739521 3.988559 4.927993 4.985114 4.051185 45 H 3.462573 4.491588 5.717455 6.140463 5.434900 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008386 4.727611 5.639641 5.960340 5.406267 48 H 2.666758 3.192205 3.928294 4.235702 3.847574 31 32 33 34 35 31 C 0.000000 32 H 6.495187 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005957 4.958715 0.000000 35 H 2.832796 7.123843 4.789524 3.483054 0.000000 36 H 7.857475 8.727962 8.554359 5.229401 5.206397 37 H 9.148616 8.359627 9.279022 5.640852 6.817417 38 H 11.046504 9.108792 10.906910 7.030397 8.943289 39 H 9.448901 7.389560 9.498253 5.025225 8.085040 40 H 7.131758 6.464406 7.579273 2.761444 5.629921 41 H 3.369445 5.293519 4.221833 3.170553 4.522596 42 H 3.390731 8.017108 4.853211 6.933337 6.064453 43 H 2.136241 8.028752 4.131003 6.557885 4.576309 44 H 2.806414 5.154478 2.687445 3.641702 2.564517 45 H 4.106431 4.594263 3.791865 2.555336 3.019857 46 H 4.248283 7.414988 6.252108 2.655728 3.062789 47 H 4.428773 8.594208 6.840470 3.887190 2.514400 48 H 3.065552 7.890631 5.742568 3.750285 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301533 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811202 10.096622 7.340882 5.439274 42 H 11.095206 12.250927 13.927997 11.582122 9.496001 43 H 9.728920 11.173584 13.144601 11.552266 9.241163 44 H 6.036965 7.111130 9.066921 8.311507 6.116879 45 H 4.828998 5.526259 7.347023 6.683759 4.608264 46 H 5.810309 6.879188 8.455282 6.376659 4.040553 47 H 5.373039 6.965498 8.863761 7.540643 5.153427 48 H 6.703480 8.112981 9.925164 8.087676 5.702434 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523410 0.000000 44 H 4.473490 5.985213 4.530348 0.000000 45 H 4.567441 7.199673 6.085388 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767563 4.406541 47 H 4.897051 6.874099 5.985666 4.912792 4.822183 48 H 3.556631 5.132391 4.544115 4.416969 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586628384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000014 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2254 201. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000081 -0.000000164 -0.000000117 2 9 0.000000069 0.000000656 0.000000216 3 9 0.000000185 0.000000908 0.000000270 4 8 -0.000000133 0.000000239 -0.000000045 5 7 0.000000193 0.000000208 0.000000520 6 7 0.000000137 -0.000000518 0.000000550 7 7 -0.000000096 0.000000067 0.000000570 8 7 -0.000000000 -0.000000272 -0.000000254 9 7 -0.000000344 -0.000001327 -0.000000574 10 6 -0.000000055 -0.000000112 0.000000711 11 6 0.000000288 0.000000271 0.000000665 12 6 0.000000244 0.000000184 0.000000374 13 6 0.000000168 0.000000172 0.000000217 14 6 0.000000006 0.000000159 -0.000000045 15 6 -0.000000060 0.000000479 -0.000000304 16 6 -0.000000138 0.000000129 -0.000000250 17 6 -0.000000122 -0.000000326 -0.000000425 18 6 -0.000000181 -0.000000355 -0.000000091 19 6 -0.000000518 -0.000001047 -0.000000743 20 6 -0.000000249 -0.000000513 -0.000000413 21 6 -0.000000251 -0.000000789 -0.000000449 22 6 -0.000000275 -0.000001016 -0.000000469 23 6 -0.000000260 -0.000000974 -0.000000427 24 6 -0.000000263 -0.000000707 -0.000000454 25 6 -0.000000217 -0.000000530 -0.000000428 26 6 0.000000345 0.000000440 0.000000191 27 6 0.000000166 0.000000536 0.000000180 28 6 0.000000244 0.000000828 0.000000129 29 6 0.000000294 0.000000937 0.000000398 30 6 0.000000222 0.000000882 0.000000426 31 6 0.000000208 0.000000700 0.000000090 32 1 0.000000164 -0.000000296 0.000000747 33 1 0.000000310 0.000000291 0.000000857 34 1 0.000000004 0.000000004 -0.000000179 35 1 0.000000141 0.000000304 0.000000032 36 1 -0.000000186 -0.000000489 -0.000000367 37 1 -0.000000248 -0.000000831 -0.000000360 38 1 -0.000000361 -0.000001155 -0.000000488 39 1 -0.000000263 -0.000000666 -0.000000525 40 1 -0.000000154 -0.000000331 -0.000000410 41 1 0.000000109 0.000000463 0.000000134 42 1 0.000000336 0.000001137 0.000000417 43 1 0.000000314 0.000000984 0.000000445 44 1 0.000000189 0.000000102 0.000000489 45 1 0.000000031 -0.000000000 0.000000306 46 1 0.000000025 0.000000350 -0.000000373 47 1 0.000000003 0.000000405 -0.000000473 48 1 0.000000059 0.000000582 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001327 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000078 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= -5.00D-12 DEPred=-1.61D-11 R= 3.10D-01 Trust test= 3.10D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-6.96131392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 0.00000 -0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 0.00000 0.00000 2.01108 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A12 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89545 -0.00000 0.00000 -0.00000 -0.00000 1.89545 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87119 -0.00000 0.00000 -0.00000 -0.00000 1.87119 A24 1.90739 -0.00000 0.00000 0.00000 0.00000 1.90739 A25 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A28 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A29 1.88419 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A35 1.93084 0.00000 0.00000 0.00000 0.00000 1.93084 A36 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A37 1.89538 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A39 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A40 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A41 2.15929 0.00000 0.00000 0.00000 0.00000 2.15929 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A44 2.24842 -0.00000 0.00000 -0.00000 -0.00000 2.24842 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A47 2.20500 0.00000 0.00000 0.00000 0.00000 2.20500 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A50 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 A51 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A52 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A53 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A54 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A58 2.09633 -0.00000 0.00000 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2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A78 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A79 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A80 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A81 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A82 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A83 2.14773 -0.00000 0.00000 0.00000 0.00000 2.14773 A84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 A85 3.14276 -0.00000 0.00000 -0.00000 -0.00000 3.14276 D1 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D2 3.11693 0.00000 0.00000 0.00000 0.00000 3.11694 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.26255 0.00000 0.00000 -0.00001 -0.00001 1.26254 D6 -0.84226 0.00000 0.00000 -0.00001 -0.00001 -0.84226 D7 -2.94039 0.00000 0.00000 -0.00001 -0.00001 -2.94040 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D10 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 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3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.838042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.977243 6.694370 2 9 0 -2.005369 10.811613 2.790469 3 9 0 2.380433 9.362865 -0.051216 4 8 0 1.084753 8.431520 4.468645 5 7 0 1.112912 11.206997 5.095349 6 7 0 2.111550 10.935087 5.962617 7 7 0 2.702776 12.624646 4.577904 8 7 0 -0.487058 7.380674 6.491407 9 7 0 3.763373 4.203131 11.978403 10 6 0 3.037991 11.809903 5.611568 11 6 0 1.483538 12.211771 4.279371 12 6 0 -0.111169 10.438704 5.109431 13 6 0 -0.054417 9.196616 4.176826 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363112 7.114366 3.453559 16 6 0 -1.472201 7.893351 5.806945 17 6 0 -2.182729 7.278560 8.051755 18 6 0 -0.862550 7.032621 7.771373 19 6 0 2.980396 4.686044 11.266895 20 6 0 0.125100 6.437943 8.682747 21 6 0 -0.109192 6.369111 10.064295 22 6 0 0.820805 5.793647 10.914439 23 6 0 2.016783 5.278598 10.393133 24 6 0 2.266421 5.349694 9.015740 25 6 0 1.326843 5.924534 8.174061 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293444 1.967008 28 6 0 1.293247 9.720937 0.652490 29 6 0 0.324977 10.502244 0.040655 30 6 0 -0.793877 10.863903 0.784495 31 6 0 -0.902673 10.436147 2.097907 32 1 0 3.987993 11.865129 6.126090 33 1 0 0.841839 12.607254 3.504415 34 1 0 0.914042 7.995893 5.326336 35 1 0 -2.211644 8.972416 4.139679 36 1 0 -2.732905 7.070625 8.958189 37 1 0 -1.018918 6.784546 10.485367 38 1 0 0.632218 5.747672 11.981607 39 1 0 3.191817 4.952211 8.612755 40 1 0 1.515712 5.973333 7.107562 41 1 0 1.958475 8.684672 2.413070 42 1 0 0.446212 10.817721 -0.989482 43 1 0 -1.583698 11.472981 0.358739 44 1 0 -0.939512 11.090514 4.826735 45 1 0 -0.259652 10.114521 6.140919 46 1 0 -0.479556 6.497708 3.633351 47 1 0 -2.255041 6.509369 3.635956 48 1 0 -1.366252 7.421433 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918729 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246171 4.793259 0.000000 5 N 5.441775 3.897753 5.612002 2.845492 0.000000 6 N 5.920295 5.198729 6.221766 3.090973 1.350321 7 N 7.628566 5.352442 5.672026 4.495803 2.192064 8 N 2.556261 5.270062 7.413333 2.768833 4.376029 9 N 9.350309 12.703092 13.162336 9.025006 10.171308 10 C 7.203529 5.864356 6.203829 4.066311 2.082285 11 C 6.599082 4.043482 5.260673 3.805937 1.346386 12 C 4.088023 3.017389 5.830762 2.422731 1.445284 13 C 4.036469 2.887285 4.881852 1.402939 2.499595 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810750 5.599404 2.959280 5.057252 16 C 1.738193 4.230797 7.163820 2.935760 4.262561 17 C 1.715142 6.339957 9.530211 4.984419 5.918970 18 C 2.543650 6.355802 8.782930 4.081288 5.337505 19 C 8.190297 11.585778 12.261005 7.989885 9.170513 20 C 3.983503 7.641127 9.482816 4.759615 6.048890 21 C 4.700518 8.731543 10.839020 6.081967 7.041953 22 C 6.074956 9.958219 11.636896 6.969670 7.953081 23 C 6.765799 10.227046 11.220424 6.775630 8.001838 24 C 6.297189 9.318516 9.916059 5.618724 7.141991 25 C 4.981781 7.998140 8.977046 4.480367 6.117896 26 C 5.265523 2.375786 3.626384 2.357951 3.023883 27 C 6.424483 3.625303 2.348207 2.647749 3.667831 28 C 7.594249 4.079387 1.343648 4.033499 4.688272 29 C 7.840138 3.617692 2.351920 4.946944 5.164054 30 C 6.926091 2.344009 3.609401 4.797781 4.726206 31 C 5.605759 1.355196 4.068102 3.686298 3.693434 32 H 7.985913 6.939500 6.855996 4.792244 3.124365 33 H 6.789736 3.441023 5.053301 4.292494 2.136650 34 H 4.112716 4.783499 5.739075 0.977009 3.225538 35 H 2.843151 2.290319 6.229224 3.356639 4.118171 36 H 2.449579 7.250177 10.609900 6.048351 6.842617 37 H 4.424841 8.740813 11.367625 6.583229 7.290752 38 H 6.772131 10.820230 12.685216 7.990771 8.800900 39 H 7.122529 9.759219 9.755850 5.806803 7.471034 40 H 4.925249 7.378635 7.967733 3.632119 5.621609 41 H 6.562392 4.514240 2.590502 2.247857 3.777793 42 H 8.873690 4.505365 2.595797 5.991063 6.133611 43 H 7.366603 2.555098 4.509434 5.767360 5.456915 44 H 4.157020 2.315214 6.148269 3.360971 2.073202 45 H 3.491432 3.841742 6.773299 2.726979 2.042217 46 H 4.211113 4.652777 5.474002 2.623815 5.181775 47 H 3.465802 4.391639 6.574595 3.942367 5.961598 48 H 4.611161 3.471378 4.882543 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434663 6.429290 0.000000 9 N 9.178095 11.261179 7.633483 0.000000 10 C 1.321678 1.358174 5.728714 9.946142 0.000000 11 C 2.204004 1.321411 5.667085 11.340681 2.086281 12 C 2.432036 3.602658 3.376789 10.053717 3.471244 13 C 3.301930 4.417507 2.973568 10.018733 4.295433 14 C 4.608446 5.901384 2.478528 10.053491 5.729356 15 C 5.741651 6.939653 3.172840 10.364801 6.787841 16 C 4.703155 6.428540 1.304543 8.894709 5.976570 17 C 6.014609 8.032212 2.306601 7.760989 7.330996 18 C 5.229351 7.360742 1.378566 6.863255 6.534631 19 C 8.242621 10.384655 6.487646 1.162970 9.095901 20 C 5.618665 7.859353 2.462813 5.393771 6.839227 21 C 6.527143 8.782901 3.732501 4.832395 7.702841 22 C 7.254032 9.505579 4.877742 3.510052 8.320559 23 C 7.185703 9.394248 5.090325 2.592351 8.158687 24 C 6.367273 8.532860 4.251915 3.511815 7.342888 25 C 5.532802 7.727680 2.870872 4.834555 6.643190 26 C 4.040204 4.387071 4.430798 11.355582 4.673306 27 C 4.418572 4.497351 5.187960 11.523989 4.802057 28 C 5.508287 5.082044 6.537529 12.838381 5.656886 29 C 6.200712 5.544831 7.212199 13.928791 6.332889 30 C 5.937973 5.451307 6.692972 13.799927 6.235284 31 C 4.926507 4.892768 5.367635 12.579614 5.455443 32 H 2.100652 2.150704 6.345855 9.643973 1.081798 33 H 3.232811 2.148434 6.164839 12.287112 3.146260 34 H 3.236934 5.018473 1.923271 8.170295 4.374836 35 H 5.085783 6.138595 3.322419 10.949543 6.146256 36 H 6.883041 8.920799 3.350368 7.716595 8.183145 37 H 6.890725 9.102521 4.073077 5.635881 8.091146 38 H 8.082447 10.314785 5.836246 3.491381 9.116786 39 H 6.632121 8.682479 4.892001 3.495051 7.487238 40 H 5.126883 7.214448 2.524152 5.648954 6.214570 41 H 4.205601 4.556740 4.930910 10.716224 4.600305 42 H 7.149741 6.273184 8.285408 14.930585 7.160698 43 H 6.734065 6.123850 7.453806 14.712528 7.004694 44 H 3.259350 3.960018 4.091303 10.986333 4.117526 45 H 2.515496 4.185657 2.765587 9.230681 3.745529 46 H 5.641776 6.968413 2.991349 9.638849 6.671273 47 H 6.638332 7.928671 3.469660 10.542128 7.746928 48 H 6.090841 6.953591 4.180230 11.327966 6.995631 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896518 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673557 18 C 6.672466 4.387700 4.272788 3.671321 4.347500 19 C 10.377988 8.975814 8.934452 8.921990 9.263425 20 C 7.387297 5.369404 5.286381 4.934339 5.478752 21 C 8.374891 6.411885 6.531467 6.147078 6.769752 22 C 9.255034 7.492880 7.598792 7.345469 7.885336 23 C 9.259121 7.685856 7.634344 7.544826 7.934194 24 C 8.374616 6.841798 6.603043 6.599906 6.872076 25 C 7.397467 5.642479 5.347175 5.237729 5.561897 26 C 3.316202 2.517893 1.524982 2.537842 2.998740 27 C 3.735576 3.585939 2.534092 3.623081 3.665551 28 C 4.403945 4.727780 3.809470 4.770809 4.657945 29 C 4.715025 5.087902 4.353908 5.125972 5.096595 30 C 4.383781 4.399086 3.851566 4.424421 4.637560 31 C 3.688582 3.113802 2.564739 3.127536 3.617185 32 H 3.130946 4.457736 5.221271 6.632457 7.638488 33 H 1.081084 2.861278 3.589968 4.875660 5.919140 34 H 4.381106 2.658089 1.923804 2.480358 3.077307 35 H 4.916026 2.739054 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615768 6.563351 6.822465 6.313259 7.047949 38 H 10.091271 8.353754 8.560449 8.276653 8.864355 39 H 8.625407 7.299631 6.944816 7.075911 7.213848 40 H 6.849658 5.155464 4.630774 4.613400 4.789710 41 H 4.018591 3.824972 2.724822 3.863038 3.818562 42 H 5.547994 6.136046 5.437770 6.176812 6.060454 43 H 5.032406 5.080073 4.700886 5.099368 5.350149 44 H 2.725436 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730023 4.176177 46 H 6.076314 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909046 11.868539 8.753722 29 C 6.579230 8.992133 8.556430 12.919284 9.552185 30 C 5.874462 8.221719 7.968682 12.739380 9.100331 31 C 4.532895 6.859826 6.616178 11.498359 7.771877 32 H 6.759482 7.926071 7.041864 8.887203 7.135319 33 H 5.733874 7.630288 7.224154 11.294915 8.086361 34 H 2.436321 4.187179 3.172125 7.107402 3.783534 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742440 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276851 9.768499 6.907814 42 H 7.643537 10.058874 9.632881 13.936941 10.622503 43 H 6.519903 8.782625 8.670870 13.633831 9.877282 44 H 3.386210 5.145613 5.014310 9.892350 6.135849 45 H 2.552530 3.923289 3.538357 8.138913 4.486217 46 H 2.767250 4.799252 4.189992 8.574636 5.085821 47 H 2.690992 4.482875 4.394826 9.432155 5.580346 48 H 3.436271 5.707382 5.404082 10.242605 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930656 6.719314 27 C 8.705468 9.614344 9.370981 8.149451 7.063852 28 C 10.088788 10.997928 10.730239 9.486769 8.425428 29 C 10.851020 11.859844 11.718468 10.529488 9.386770 30 C 10.333762 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194818 9.152681 7.889553 32 H 7.905858 8.355971 8.091706 7.332446 6.823970 33 H 9.102248 10.066486 10.126408 9.223682 8.166981 34 H 5.112894 6.007119 5.854243 4.737404 3.545486 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676759 7.403523 6.419216 42 H 11.928310 12.926135 12.755881 11.546295 10.425416 43 H 11.064423 12.225354 12.329757 11.281033 10.016775 44 H 7.100219 8.259277 8.573379 7.796331 6.559597 45 H 5.426196 6.528693 6.830053 6.111400 4.920023 46 H 6.442883 7.429729 7.308392 6.150482 4.920330 47 H 6.778486 7.934065 8.088431 7.122537 5.810879 48 H 7.832890 8.935628 8.935816 7.822521 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645107 5.637785 6.466801 7.232404 7.238879 33 H 3.156640 3.668887 4.082655 4.086055 3.621161 34 H 3.196446 3.611173 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032401 9.217270 37 H 8.342477 9.148849 10.519220 11.167782 10.526097 38 H 10.060717 10.638000 12.023839 12.856387 12.392937 39 H 8.154356 8.188483 9.471597 10.606722 10.588462 40 H 5.900465 6.128599 7.467395 8.477621 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739531 3.988570 4.928010 4.985133 4.051205 45 H 3.462575 4.491583 5.717452 6.140467 5.434910 46 H 3.324001 3.654299 4.734720 5.439765 5.222876 47 H 4.008389 4.727614 5.639645 5.960347 5.406274 48 H 2.666762 3.192210 3.928300 4.235708 3.847579 31 32 33 34 35 31 C 0.000000 32 H 6.495142 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005973 4.958756 0.000000 35 H 2.832799 7.123842 4.789507 3.483055 0.000000 36 H 7.857478 8.728030 8.554339 5.229407 5.206396 37 H 9.148618 8.359712 9.279011 5.640860 6.817414 38 H 11.046503 9.108874 10.906906 7.030402 8.943286 39 H 9.448897 7.389576 9.498275 5.025217 8.085039 40 H 7.131756 6.464420 7.579294 2.761435 5.629921 41 H 3.369445 5.293464 4.221914 3.170547 4.522595 42 H 3.390731 8.017022 4.853252 6.933334 6.064457 43 H 2.136240 8.028690 4.130990 6.557886 4.576314 44 H 2.806431 5.154480 2.687423 3.641695 2.564509 45 H 4.106442 4.594272 3.791854 2.555326 3.019874 46 H 4.248285 7.414981 6.252141 2.655724 3.062789 47 H 4.428779 8.594208 6.840481 3.887188 2.514403 48 H 3.065557 7.890612 5.742593 3.750284 2.475833 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457660 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811204 10.096624 7.340878 5.439269 42 H 11.095209 12.250929 13.927998 11.582120 9.496001 43 H 9.728924 11.173585 13.144600 11.552263 9.241163 44 H 6.036942 7.111103 9.066890 8.311474 6.116849 45 H 4.829005 5.526251 7.347002 6.683716 4.608227 46 H 5.810311 6.879194 8.455292 6.376676 4.040569 47 H 5.373037 6.965498 8.863765 7.540658 5.153441 48 H 6.703479 8.112983 9.925170 8.087690 5.702447 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473497 5.985234 4.530369 0.000000 45 H 4.567429 7.199677 6.085402 1.772527 0.000000 46 H 3.495123 6.394540 6.057686 4.767556 4.406539 47 H 4.897051 6.874107 5.985675 4.912786 4.822192 48 H 3.556634 5.132398 4.544120 4.416970 4.736586 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583876501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000014 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1103 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3201 1806. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000050 0.000000009 -0.000000320 2 9 0.000000332 0.000000470 0.000000435 3 9 0.000000285 0.000000868 0.000000171 4 8 0.000000218 0.000000039 0.000000075 5 7 0.000000040 -0.000000150 0.000000465 6 7 0.000000031 0.000000213 0.000000437 7 7 0.000000504 0.000000046 0.000001064 8 7 -0.000000170 -0.000000026 -0.000000199 9 7 -0.000000490 -0.000001257 -0.000000708 10 6 0.000000337 -0.000000162 0.000000636 11 6 0.000000116 0.000000049 0.000000733 12 6 -0.000000077 -0.000000043 0.000000259 13 6 -0.000000030 0.000000317 -0.000000011 14 6 0.000000066 0.000000378 -0.000000147 15 6 0.000000093 0.000000366 -0.000000314 16 6 0.000000055 -0.000000112 -0.000000102 17 6 -0.000000164 -0.000000389 -0.000000194 18 6 -0.000000107 -0.000000359 -0.000000528 19 6 -0.000000198 -0.000001234 -0.000000400 20 6 -0.000000155 -0.000000609 -0.000000332 21 6 -0.000000261 -0.000000798 -0.000000355 22 6 -0.000000359 -0.000000944 -0.000000459 23 6 -0.000000373 -0.000000903 -0.000000611 24 6 -0.000000255 -0.000000709 -0.000000537 25 6 -0.000000204 -0.000000506 -0.000000414 26 6 -0.000000078 0.000000555 0.000000190 27 6 0.000000164 0.000000628 0.000000142 28 6 0.000000208 0.000000787 0.000000373 29 6 0.000000262 0.000000981 0.000000293 30 6 0.000000313 0.000000863 0.000000313 31 6 0.000000175 0.000000591 0.000000516 32 1 0.000000064 -0.000000241 0.000000696 33 1 0.000000167 0.000000357 0.000000618 34 1 -0.000000041 -0.000000005 0.000000048 35 1 -0.000000015 0.000000381 -0.000000065 36 1 -0.000000186 -0.000000491 -0.000000371 37 1 -0.000000257 -0.000000833 -0.000000351 38 1 -0.000000338 -0.000001174 -0.000000467 39 1 -0.000000259 -0.000000685 -0.000000529 40 1 -0.000000176 -0.000000350 -0.000000406 41 1 0.000000122 0.000000481 0.000000036 42 1 0.000000321 0.000001132 0.000000400 43 1 0.000000298 0.000000976 0.000000460 44 1 0.000000058 0.000000234 0.000000314 45 1 0.000000053 -0.000000200 0.000000211 46 1 -0.000000063 0.000000363 -0.000000402 47 1 -0.000000041 0.000000455 -0.000000423 48 1 0.000000072 0.000000642 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000086 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= 1.05D-11 DEPred=-1.84D-11 R=-5.69D-01 Trust test=-5.69D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-8.24069934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.041936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977256 6.694373 2 9 0 -2.005379 10.811602 2.790463 3 9 0 2.380426 9.362864 -0.051223 4 8 0 1.084755 8.431538 4.468651 5 7 0 1.112905 11.207001 5.095357 6 7 0 2.111506 10.935111 5.962674 7 7 0 2.702805 12.624615 4.577928 8 7 0 -0.487054 7.380681 6.491406 9 7 0 3.763376 4.203116 11.978390 10 6 0 3.037972 11.809904 5.611632 11 6 0 1.483575 12.211744 4.279360 12 6 0 -0.111183 10.438719 5.109418 13 6 0 -0.054420 9.196624 4.176823 14 6 0 -1.350908 8.340590 4.375885 15 6 0 -1.363105 7.114366 3.453562 16 6 0 -1.472198 7.893357 5.806944 17 6 0 -2.182722 7.278572 8.051758 18 6 0 -0.862544 7.032629 7.771372 19 6 0 2.980400 4.686033 11.266885 20 6 0 0.125106 6.437948 8.682744 21 6 0 -0.109181 6.369121 10.064293 22 6 0 0.820815 5.793651 10.914434 23 6 0 2.016788 5.278593 10.393125 24 6 0 2.266420 5.349685 9.015730 25 6 0 1.326844 5.924529 8.174054 26 6 0 0.065208 9.648515 2.725254 27 6 0 1.182086 9.293447 1.967004 28 6 0 1.293240 9.720935 0.652483 29 6 0 0.324964 10.502234 0.040646 30 6 0 -0.793891 10.863891 0.784486 31 6 0 -0.902682 10.436141 2.097900 32 1 0 3.987953 11.865138 6.126190 33 1 0 0.841911 12.607206 3.504364 34 1 0 0.914042 7.995912 5.326342 35 1 0 -2.211646 8.972414 4.139675 36 1 0 -2.732896 7.070639 8.958193 37 1 0 -1.018902 6.784563 10.485369 38 1 0 0.632234 5.747680 11.981603 39 1 0 3.191812 4.952193 8.612743 40 1 0 1.515708 5.973324 7.107554 41 1 0 1.958475 8.684681 2.413067 42 1 0 0.446196 10.817706 -0.989492 43 1 0 -1.583715 11.472963 0.358729 44 1 0 -0.939517 11.090532 4.826703 45 1 0 -0.259687 10.114542 6.140905 46 1 0 -0.479548 6.497710 3.633359 47 1 0 -2.255033 6.509367 3.635959 48 1 0 -1.366243 7.421430 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793266 0.000000 5 N 5.441758 3.897765 5.612018 2.845478 0.000000 6 N 5.920252 5.198742 6.221836 3.090987 1.350321 7 N 7.628552 5.352480 5.672036 4.495767 2.192064 8 N 2.556261 5.270058 7.413332 2.768831 4.376020 9 N 9.350309 12.703095 13.162338 9.025007 10.171310 10 C 7.203492 5.864383 6.203894 4.066303 2.082285 11 C 6.599082 4.043514 5.260647 3.805895 1.346386 12 C 4.088016 3.017379 5.830763 2.422731 1.445284 13 C 4.036465 2.887280 4.881853 1.402940 2.499593 14 C 2.847954 3.007955 5.879386 2.439125 3.847639 15 C 3.716405 3.810745 5.599401 2.959285 5.057250 16 C 1.738193 4.230791 7.163818 2.935758 4.262552 17 C 1.715143 6.339951 9.530209 4.984414 5.918954 18 C 2.543650 6.355797 8.782929 4.081285 5.337493 19 C 8.190297 11.585780 12.261007 7.989885 9.170513 20 C 3.983503 7.641125 9.482816 4.759613 6.048881 21 C 4.700519 8.731541 10.839018 6.081962 7.041939 22 C 6.074957 9.958218 11.636895 6.969666 7.953070 23 C 6.765799 10.227047 11.220424 6.775629 8.001835 24 C 6.297189 9.318517 9.916060 5.618726 7.141994 25 C 4.981781 7.998140 8.977047 4.480370 6.117896 26 C 5.265519 2.375785 3.626384 2.357952 3.023894 27 C 6.424480 3.625302 2.348207 2.647754 3.667843 28 C 7.594246 4.079387 1.343649 4.033503 4.688288 29 C 7.840133 3.617693 2.351920 4.946948 5.164073 30 C 6.926085 2.344010 3.609401 4.797783 4.726225 31 C 5.605753 1.355195 4.068102 3.686298 3.693450 32 H 7.985865 6.939528 6.856089 4.792244 3.124366 33 H 6.789757 3.441062 5.053215 4.292438 2.136650 34 H 4.112709 4.783494 5.739081 0.977009 3.225522 35 H 2.843150 2.290313 6.229222 3.356640 4.118174 36 H 2.449580 7.250171 10.609898 6.048346 6.842600 37 H 4.424842 8.740810 11.367623 6.583221 7.290733 38 H 6.772132 10.820230 12.685214 7.990765 8.800887 39 H 7.122528 9.759222 9.755853 5.806809 7.471042 40 H 4.925247 7.378635 7.967736 3.632127 5.621615 41 H 6.562392 4.514239 2.590502 2.247864 3.777799 42 H 8.873685 4.505366 2.595797 5.991067 6.133632 43 H 7.366595 2.555099 4.509434 5.767361 5.456936 44 H 4.157035 2.315196 6.148253 3.360971 2.073204 45 H 3.491408 3.841718 6.773306 2.726987 2.042216 46 H 4.211115 4.652773 5.474002 2.623823 5.181772 47 H 3.465809 4.391630 6.574591 3.942372 5.961595 48 H 4.611165 3.471374 4.882537 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434642 6.429265 0.000000 9 N 9.178087 11.261141 7.633483 0.000000 10 C 1.321678 1.358174 5.728685 9.946107 0.000000 11 C 2.204004 1.321411 5.667071 11.340664 2.086282 12 C 2.432036 3.602660 3.376798 10.053742 3.471245 13 C 3.301944 4.417499 2.973570 10.018740 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741660 6.939645 3.172836 10.364790 6.787844 16 C 4.703132 6.428525 1.304543 8.894709 5.976547 17 C 6.014561 8.032188 2.306601 7.760989 7.330950 18 C 5.229314 7.360714 1.378566 6.863256 6.534589 19 C 8.242609 10.384618 6.487647 1.162970 9.095863 20 C 5.618634 7.859320 2.462813 5.393771 6.839183 21 C 6.527097 8.782863 3.732501 4.832395 7.702784 22 C 7.253993 9.505539 4.877742 3.510052 8.320504 23 C 7.185685 9.394210 5.090325 2.592351 8.158646 24 C 6.367271 8.532827 4.251915 3.511816 7.342861 25 C 5.532796 7.727648 2.870872 4.834555 6.643162 26 C 4.040241 4.387082 4.430797 11.355586 4.673339 27 C 4.418627 4.497354 5.187959 11.523992 4.802102 28 C 5.508350 5.082062 6.537527 12.838383 5.656946 29 C 6.200769 5.544868 7.212196 13.928794 6.332953 30 C 5.938016 5.451352 6.692969 13.799931 6.235339 31 C 4.926539 4.892801 5.367632 12.579618 5.455483 32 H 2.100653 2.150704 6.345820 9.643923 1.081798 33 H 3.232810 2.148435 6.164831 12.287100 3.146260 34 H 3.236932 5.018435 1.923267 8.170297 4.374814 35 H 5.085780 6.138606 3.322420 10.949546 6.146259 36 H 6.882987 8.920775 3.350368 7.716594 8.183093 37 H 6.890666 9.102482 4.073077 5.635881 8.091081 38 H 8.082401 10.314743 5.836246 3.491381 9.116725 39 H 6.632136 8.682449 4.892001 3.495051 7.487224 40 H 5.126895 7.214422 2.524153 5.648955 6.214558 41 H 4.205659 4.556724 4.930911 10.716226 4.600342 42 H 7.149801 6.273227 8.285406 14.930588 7.160768 43 H 6.734103 6.123904 7.453803 14.712532 7.004749 44 H 3.259345 3.960027 4.091327 10.986371 4.117527 45 H 2.515483 4.185657 2.765600 9.230721 3.745522 46 H 5.641790 6.968396 2.991342 9.638834 6.671275 47 H 6.638334 7.928665 3.469656 10.542115 7.746927 48 H 6.090859 6.953590 4.180226 11.327954 6.995644 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896507 3.919247 2.563506 1.534423 0.000000 16 C 5.451473 2.969473 2.523072 1.504214 2.481358 17 C 7.211719 4.789067 4.819099 3.915589 4.673557 18 C 6.672454 4.387708 4.272788 3.671321 4.347497 19 C 10.377972 8.975838 8.934458 8.921990 9.263415 20 C 7.387283 5.369419 5.286384 4.934339 5.478746 21 C 8.374877 6.411897 6.531469 6.147078 6.769748 22 C 9.255018 7.492896 7.598794 7.345469 7.885329 23 C 9.259104 7.685878 7.634349 7.544825 7.934184 24 C 8.374598 6.841823 6.603050 6.599905 6.872065 25 C 7.397450 5.642501 5.347182 5.237728 5.561886 26 C 3.316195 2.517891 1.524981 2.537840 2.998737 27 C 3.735551 3.585940 2.534092 3.623079 3.665549 28 C 4.403930 4.727779 3.809470 4.770806 4.657941 29 C 4.715029 5.087899 4.353907 5.125968 5.096590 30 C 4.383800 4.399080 3.851564 4.424417 4.637555 31 C 3.688599 3.113796 2.564736 3.127532 3.617181 32 H 3.130947 4.457737 5.221281 6.632454 7.638495 33 H 1.081084 2.861281 3.589941 4.875656 5.919119 34 H 4.381070 2.658091 1.923805 2.480357 3.077309 35 H 4.916038 2.739051 2.169165 1.093557 2.154789 36 H 8.130256 5.747208 5.878397 4.951789 5.672672 37 H 8.615755 6.563357 6.822464 6.313260 7.047947 38 H 10.091256 8.353768 8.560451 8.276654 8.864350 39 H 8.625390 7.299659 6.944826 7.075910 7.213834 40 H 6.849642 5.155489 4.630783 4.613399 4.789697 41 H 4.018551 3.824977 2.724824 3.863039 3.818562 42 H 5.548000 6.136042 5.437769 6.176808 6.060448 43 H 5.032437 5.080066 4.700883 5.099363 5.350144 44 H 2.725449 1.091295 2.189207 2.816853 4.227865 45 H 3.301903 1.091380 2.177688 2.730013 4.176171 46 H 6.076294 4.224452 2.785718 2.169521 1.092366 47 H 6.848960 4.712428 3.515193 2.172166 1.093082 48 H 5.880666 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299710 6.767792 27 C 4.873461 7.239191 6.556104 10.533280 7.373754 28 C 6.128308 8.532099 7.909044 11.868541 8.753721 29 C 6.579227 8.992130 8.556428 12.919287 9.552184 30 C 5.874458 8.221715 7.968680 12.739383 9.100330 31 C 4.532892 6.859822 6.616176 11.498363 7.771877 32 H 6.759453 7.926009 7.041809 8.887150 7.135261 33 H 5.733877 7.630304 7.224156 11.294904 8.086358 34 H 2.436317 4.187173 3.172120 7.107403 3.783531 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675819 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768501 6.907815 42 H 7.643534 10.058871 9.632879 13.936943 10.622502 43 H 6.519898 8.782621 8.670867 13.633834 9.877281 44 H 3.386229 5.145637 5.014337 9.892386 6.135880 45 H 2.552523 3.923282 3.538367 8.138951 4.486240 46 H 2.767248 4.799250 4.189986 8.574621 5.085811 47 H 2.690992 4.482876 4.394823 9.432144 5.580340 48 H 3.436270 5.707383 5.404078 10.242594 6.527088 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038867 7.930660 6.719317 27 C 8.705467 9.614344 9.370982 8.149453 7.063854 28 C 10.088787 10.997927 10.730239 9.486771 8.425430 29 C 10.851019 11.859844 11.718469 10.529490 9.386771 30 C 10.333761 11.442485 11.463918 10.369443 9.137862 31 C 8.979628 10.112093 10.194820 9.152684 7.889555 32 H 7.905781 8.355895 8.091649 7.332410 6.823934 33 H 9.102251 10.066485 10.126398 9.223666 8.166967 34 H 5.112888 6.007114 5.854243 4.737408 3.545490 35 H 6.804307 8.074511 8.404142 7.546732 6.171445 36 H 2.932484 4.252816 5.275411 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257014 9.051275 8.676760 7.403526 6.419219 42 H 11.928308 12.926134 12.755882 11.546296 10.425416 43 H 11.064422 12.225354 12.329759 11.281035 10.016775 44 H 7.100249 8.259310 8.573414 7.796366 6.559630 45 H 5.426214 6.528718 6.830088 6.111440 4.920059 46 H 6.442874 7.429718 7.308377 6.150466 4.920315 47 H 6.778483 7.934059 8.088421 7.122524 5.810868 48 H 7.832885 8.935621 8.935806 7.822509 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645149 5.637847 6.466882 7.232486 7.238945 33 H 3.156601 3.668814 4.082583 4.086011 3.621150 34 H 3.196447 3.611177 4.996444 5.879392 5.636559 35 H 2.764374 4.042398 5.000502 5.057349 4.104267 36 H 7.302353 8.315329 9.603055 10.032397 9.217266 37 H 8.342475 9.148847 10.519217 11.167779 10.526095 38 H 10.060717 10.637999 12.023837 12.856386 12.392937 39 H 8.154362 8.188488 9.471601 10.606725 10.588465 40 H 5.900469 6.128603 7.467398 8.477623 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739520 3.988558 4.927992 4.985112 4.051184 45 H 3.462573 4.491588 5.717455 6.140463 5.434899 46 H 3.324001 3.654300 4.734720 5.439764 5.222875 47 H 4.008385 4.727611 5.639640 5.960340 5.406266 48 H 2.666758 3.192205 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495189 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005956 4.958714 0.000000 35 H 2.832795 7.123843 4.789525 3.483054 0.000000 36 H 7.857474 8.727959 8.554360 5.229401 5.206397 37 H 9.148616 8.359622 9.279021 5.640851 6.817416 38 H 11.046503 9.108787 10.906909 7.030396 8.943289 39 H 9.448902 7.389559 9.498252 5.025225 8.085040 40 H 7.131758 6.464406 7.579273 2.761445 5.629921 41 H 3.369445 5.293522 4.221830 3.170554 4.522596 42 H 3.390731 8.017113 4.853210 6.933337 6.064453 43 H 2.136241 8.028755 4.131003 6.557885 4.576308 44 H 2.806412 5.154478 2.687446 3.641702 2.564517 45 H 4.106430 4.594262 3.791866 2.555337 3.019856 46 H 4.248283 7.414988 6.252107 2.655729 3.062789 47 H 4.428773 8.594208 6.840469 3.887190 2.514400 48 H 3.065552 7.890632 5.742567 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313413 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473384 0.000000 41 H 8.212963 8.811202 10.096623 7.340883 5.439275 42 H 11.095205 12.250927 13.927997 11.582123 9.496002 43 H 9.728919 11.173583 13.144600 11.552266 9.241163 44 H 6.036966 7.111131 9.066922 8.311509 6.116881 45 H 4.828997 5.526258 7.347024 6.683761 4.608266 46 H 5.810309 6.879188 8.455282 6.376658 4.040552 47 H 5.373039 6.965498 8.863761 7.540642 5.153426 48 H 6.703480 8.112981 9.925164 8.087675 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473490 5.985212 4.530346 0.000000 45 H 4.567442 7.199672 6.085387 1.772528 0.000000 46 H 3.495126 6.394538 6.057684 4.767563 4.406541 47 H 4.897051 6.874098 5.985666 4.912792 4.822183 48 H 3.556630 5.132390 4.544114 4.416968 4.736578 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586775036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000014 0.000007 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 457. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2273 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3108 758. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000179 -0.000000107 2 9 0.000000031 0.000000678 0.000000194 3 9 0.000000178 0.000000912 0.000000278 4 8 -0.000000163 0.000000256 -0.000000067 5 7 0.000000214 0.000000234 0.000000532 6 7 0.000000142 -0.000000569 0.000000554 7 7 -0.000000124 0.000000066 0.000000539 8 7 0.000000008 -0.000000274 -0.000000266 9 7 -0.000000338 -0.000001329 -0.000000568 10 6 -0.000000092 -0.000000112 0.000000722 11 6 0.000000286 0.000000283 0.000000649 12 6 0.000000265 0.000000211 0.000000397 13 6 0.000000179 0.000000170 0.000000227 14 6 -0.000000006 0.000000134 -0.000000037 15 6 -0.000000069 0.000000484 -0.000000306 16 6 -0.000000138 0.000000149 -0.000000254 17 6 -0.000000128 -0.000000313 -0.000000429 18 6 -0.000000188 -0.000000359 -0.000000081 19 6 -0.000000542 -0.000001037 -0.000000766 20 6 -0.000000251 -0.000000511 -0.000000424 21 6 -0.000000250 -0.000000792 -0.000000437 22 6 -0.000000264 -0.000001022 -0.000000465 23 6 -0.000000252 -0.000000978 -0.000000413 24 6 -0.000000263 -0.000000707 -0.000000446 25 6 -0.000000207 -0.000000534 -0.000000434 26 6 0.000000387 0.000000426 0.000000193 27 6 0.000000149 0.000000534 0.000000194 28 6 0.000000237 0.000000835 0.000000107 29 6 0.000000291 0.000000931 0.000000416 30 6 0.000000221 0.000000881 0.000000432 31 6 0.000000243 0.000000701 0.000000046 32 1 0.000000167 -0.000000299 0.000000751 33 1 0.000000316 0.000000289 0.000000867 34 1 0.000000007 0.000000003 -0.000000198 35 1 0.000000153 0.000000290 0.000000045 36 1 -0.000000188 -0.000000490 -0.000000364 37 1 -0.000000250 -0.000000831 -0.000000360 38 1 -0.000000363 -0.000001154 -0.000000493 39 1 -0.000000264 -0.000000665 -0.000000525 40 1 -0.000000153 -0.000000330 -0.000000409 41 1 0.000000114 0.000000457 0.000000143 42 1 0.000000336 0.000001136 0.000000421 43 1 0.000000316 0.000000985 0.000000442 44 1 0.000000211 0.000000091 0.000000510 45 1 0.000000031 0.000000015 0.000000312 46 1 0.000000029 0.000000349 -0.000000372 47 1 0.000000008 0.000000403 -0.000000477 48 1 0.000000058 0.000000575 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001329 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000093 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= -5.50D-11 DEPred=-2.04D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-9.67029030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368368D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 0.00000 0.00000 3.28471 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 0.00000 0.00000 2.56095 R4 2.53913 -0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 0.00000 -0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 0.00000 -0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56658 R12 2.49711 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R13 2.46523 0.00000 0.00000 0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 0.00000 0.00000 2.04430 R17 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 0.00000 0.00000 2.93715 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R27 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R29 2.59242 -0.00000 0.00000 -0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R31 2.77712 -0.00000 0.00000 -0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 0.00000 -0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R34 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 0.00000 -0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 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 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R51 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 0.00000 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-0.00000 0.01240 D103 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D106 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D112 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D115 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D122 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D123 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D124 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.314152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964433 7.977243 6.694370 2 9 0 -2.005369 10.811614 2.790469 3 9 0 2.380434 9.362864 -0.051215 4 8 0 1.084753 8.431519 4.468645 5 7 0 1.112912 11.206997 5.095348 6 7 0 2.111552 10.935087 5.962613 7 7 0 2.702774 12.624648 4.577902 8 7 0 -0.487059 7.380674 6.491408 9 7 0 3.763373 4.203132 11.978403 10 6 0 3.037993 11.809903 5.611564 11 6 0 1.483536 12.211773 4.279372 12 6 0 -0.111168 10.438704 5.109432 13 6 0 -0.054417 9.196615 4.176827 14 6 0 -1.350910 8.340587 4.375886 15 6 0 -1.363113 7.114366 3.453559 16 6 0 -1.472201 7.893350 5.806945 17 6 0 -2.182729 7.278559 8.051755 18 6 0 -0.862550 7.032621 7.771373 19 6 0 2.980396 4.686044 11.266896 20 6 0 0.125099 6.437943 8.682747 21 6 0 -0.109193 6.369110 10.064295 22 6 0 0.820804 5.793646 10.914439 23 6 0 2.016783 5.278598 10.393134 24 6 0 2.266421 5.349695 9.015740 25 6 0 1.326844 5.924534 8.174061 26 6 0 0.065213 9.648514 2.725260 27 6 0 1.182090 9.293444 1.967009 28 6 0 1.293248 9.720937 0.652490 29 6 0 0.324978 10.502245 0.040656 30 6 0 -0.793876 10.863904 0.784495 31 6 0 -0.902673 10.436148 2.097907 32 1 0 3.987995 11.865129 6.126084 33 1 0 0.841834 12.607257 3.504417 34 1 0 0.914042 7.995892 5.326335 35 1 0 -2.211645 8.972416 4.139679 36 1 0 -2.732905 7.070625 8.958189 37 1 0 -1.018919 6.784544 10.485367 38 1 0 0.632217 5.747670 11.981607 39 1 0 3.191817 4.952212 8.612756 40 1 0 1.515713 5.973334 7.107562 41 1 0 1.958474 8.684672 2.413071 42 1 0 0.446213 10.817721 -0.989481 43 1 0 -1.583697 11.472982 0.358739 44 1 0 -0.939512 11.090513 4.826737 45 1 0 -0.259650 10.114520 6.140920 46 1 0 -0.479556 6.497708 3.633351 47 1 0 -2.255042 6.509369 3.635956 48 1 0 -1.366253 7.421434 2.404883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918730 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642857 4.246172 4.793259 0.000000 5 N 5.441776 3.897752 5.612001 2.845493 0.000000 6 N 5.920298 5.198729 6.221761 3.090972 1.350321 7 N 7.628567 5.352440 5.672024 4.495805 2.192064 8 N 2.556261 5.270063 7.413333 2.768833 4.376030 9 N 9.350309 12.703092 13.162336 9.025006 10.171308 10 C 7.203531 5.864354 6.203825 4.066312 2.082284 11 C 6.599083 4.043480 5.260674 3.805939 1.346386 12 C 4.088024 3.017391 5.830762 2.422731 1.445284 13 C 4.036470 2.887286 4.881852 1.402939 2.499595 14 C 2.847954 3.007962 5.879388 2.439124 3.847642 15 C 3.716401 3.810751 5.599404 2.959280 5.057252 16 C 1.738193 4.230798 7.163819 2.935760 4.262562 17 C 1.715142 6.339958 9.530211 4.984419 5.918971 18 C 2.543650 6.355802 8.782930 4.081288 5.337506 19 C 8.190297 11.585778 12.261004 7.989885 9.170513 20 C 3.983503 7.641128 9.482816 4.759615 6.048891 21 C 4.700518 8.731544 10.839020 6.081968 7.041954 22 C 6.074956 9.958220 11.636896 6.969670 7.953082 23 C 6.765799 10.227046 11.220423 6.775630 8.001839 24 C 6.297189 9.318516 9.916058 5.618723 7.141991 25 C 4.981781 7.998140 8.977045 4.480367 6.117896 26 C 5.265523 2.375786 3.626384 2.357950 3.023882 27 C 6.424483 3.625303 2.348207 2.647748 3.667830 28 C 7.594250 4.079387 1.343648 4.033498 4.688271 29 C 7.840138 3.617692 2.351920 4.946944 5.164052 30 C 6.926092 2.344009 3.609401 4.797781 4.726205 31 C 5.605760 1.355196 4.068102 3.686298 3.693433 32 H 7.985916 6.939498 6.855990 4.792244 3.124365 33 H 6.789735 3.441021 5.053305 4.292497 2.136650 34 H 4.112716 4.783500 5.739074 0.977009 3.225539 35 H 2.843151 2.290320 6.229224 3.356639 4.118171 36 H 2.449579 7.250178 10.609900 6.048351 6.842618 37 H 4.424840 8.740814 11.367626 6.583229 7.290754 38 H 6.772131 10.820231 12.685216 7.990771 8.800902 39 H 7.122529 9.759219 9.755849 5.806802 7.471033 40 H 4.925249 7.378635 7.967732 3.632119 5.621609 41 H 6.562392 4.514240 2.590502 2.247857 3.777792 42 H 8.873691 4.505365 2.595797 5.991063 6.133610 43 H 7.366603 2.555098 4.509434 5.767360 5.456914 44 H 4.157019 2.315215 6.148270 3.360971 2.073202 45 H 3.491434 3.841744 6.773298 2.726979 2.042217 46 H 4.211113 4.652777 5.474002 2.623814 5.181775 47 H 3.465802 4.391639 6.574595 3.942367 5.961598 48 H 4.611161 3.471378 4.882544 3.359585 5.264537 6 7 8 9 10 6 N 0.000000 7 N 2.263092 0.000000 8 N 4.434665 6.429292 0.000000 9 N 9.178096 11.261182 7.633483 0.000000 10 C 1.321678 1.358174 5.728716 9.946145 0.000000 11 C 2.204004 1.321411 5.667086 11.340682 2.086281 12 C 2.432036 3.602658 3.376788 10.053715 3.471244 13 C 3.301930 4.417507 2.973568 10.018732 4.295432 14 C 4.608446 5.901385 2.478528 10.053491 5.729356 15 C 5.741651 6.939653 3.172840 10.364802 6.787841 16 C 4.703156 6.428541 1.304543 8.894709 5.976572 17 C 6.014612 8.032214 2.306601 7.760989 7.330999 18 C 5.229353 7.360744 1.378566 6.863255 6.534634 19 C 8.242623 10.384658 6.487646 1.162970 9.095903 20 C 5.618667 7.859356 2.462813 5.393771 6.839230 21 C 6.527147 8.782905 3.732501 4.832395 7.702845 22 C 7.254035 9.505582 4.877742 3.510052 8.320563 23 C 7.185705 9.394250 5.090325 2.592351 8.158690 24 C 6.367273 8.532862 4.251915 3.511815 7.342889 25 C 5.532802 7.727681 2.870872 4.834555 6.643191 26 C 4.040202 4.387070 4.430798 11.355582 4.673304 27 C 4.418568 4.497351 5.187960 11.523989 4.802054 28 C 5.508284 5.082042 6.537529 12.838380 5.656882 29 C 6.200708 5.544828 7.212199 13.928790 6.332885 30 C 5.937970 5.451304 6.692972 13.799927 6.235280 31 C 4.926505 4.892765 5.367635 12.579614 5.455440 32 H 2.100652 2.150704 6.345857 9.643977 1.081798 33 H 3.232811 2.148434 6.164839 12.287113 3.146260 34 H 3.236935 5.018475 1.923271 8.170295 4.374838 35 H 5.085784 6.138595 3.322419 10.949543 6.146256 36 H 6.883045 8.920801 3.350368 7.716595 8.183149 37 H 6.890730 9.102524 4.073078 5.635881 8.091151 38 H 8.082450 10.314789 5.836246 3.491381 9.116791 39 H 6.632120 8.682481 4.892001 3.495051 7.487239 40 H 5.126882 7.214449 2.524152 5.648954 6.214571 41 H 4.205597 4.556741 4.930910 10.716223 4.600303 42 H 7.149737 6.273181 8.285408 14.930585 7.160694 43 H 6.734063 6.123847 7.453806 14.712528 7.004690 44 H 3.259350 3.960017 4.091302 10.986331 4.117526 45 H 2.515496 4.185656 2.765587 9.230679 3.745529 46 H 5.641776 6.968414 2.991349 9.638850 6.671273 47 H 6.638332 7.928672 3.469660 10.542128 7.746928 48 H 6.090840 6.953591 4.180231 11.327966 6.995630 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386294 1.554270 0.000000 14 C 4.798904 2.545023 1.566302 0.000000 15 C 5.896519 3.919247 2.563506 1.534423 0.000000 16 C 5.451480 2.969471 2.523073 1.504214 2.481359 17 C 7.211725 4.789065 4.819100 3.915589 4.673557 18 C 6.672467 4.387700 4.272788 3.671321 4.347501 19 C 10.377990 8.975813 8.934451 8.921990 9.263425 20 C 7.387299 5.369403 5.286381 4.934339 5.478753 21 C 8.374893 6.411885 6.531468 6.147078 6.769752 22 C 9.255036 7.492879 7.598792 7.345469 7.885336 23 C 9.259123 7.685855 7.634344 7.544826 7.934194 24 C 8.374617 6.841797 6.603042 6.599906 6.872077 25 C 7.397468 5.642478 5.347175 5.237729 5.561898 26 C 3.316202 2.517893 1.524982 2.537843 2.998740 27 C 3.735577 3.585939 2.534091 3.623081 3.665551 28 C 4.403946 4.727780 3.809470 4.770809 4.657945 29 C 4.715025 5.087903 4.353908 5.125972 5.096595 30 C 4.383779 4.399086 3.851566 4.424421 4.637560 31 C 3.688580 3.113803 2.564739 3.127536 3.617185 32 H 3.130946 4.457736 5.221270 6.632458 7.638488 33 H 1.081084 2.861278 3.589969 4.875660 5.919141 34 H 4.381109 2.658088 1.923804 2.480358 3.077306 35 H 4.916026 2.739055 2.169165 1.093557 2.154789 36 H 8.130259 5.747208 5.878398 4.951789 5.672671 37 H 8.615769 6.563351 6.822466 6.313260 7.047949 38 H 10.091273 8.353754 8.560449 8.276654 8.864356 39 H 8.625408 7.299629 6.944816 7.075911 7.213849 40 H 6.849659 5.155463 4.630773 4.613400 4.789711 41 H 4.018593 3.824972 2.724821 3.863038 3.818562 42 H 5.547993 6.136046 5.437770 6.176812 6.060454 43 H 5.032404 5.080074 4.700886 5.099369 5.350150 44 H 2.725435 1.091295 2.189206 2.816844 4.227860 45 H 3.301898 1.091380 2.177689 2.730024 4.176178 46 H 6.076316 4.224449 2.785715 2.169520 1.092367 47 H 6.848968 4.712430 3.515193 2.172167 1.093082 48 H 5.880676 4.241903 2.830542 2.174841 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700292 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722936 3.029350 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763701 2.486656 3.719371 1.402333 26 C 3.865362 6.248318 5.759071 10.299706 6.767792 27 C 4.873462 7.239192 6.556105 10.533277 7.373754 28 C 6.128310 8.532101 7.909046 11.868539 8.753722 29 C 6.579230 8.992133 8.556430 12.919284 9.552185 30 C 5.874463 8.221720 7.968683 12.739380 9.100331 31 C 4.532896 6.859827 6.616179 11.498359 7.771877 32 H 6.759484 7.926075 7.041868 8.887207 7.135323 33 H 5.733874 7.630288 7.224154 11.294916 8.086362 34 H 2.436321 4.187180 3.172125 7.107402 3.783535 35 H 2.119182 4.263136 4.332674 9.804462 5.702928 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742439 2.729791 4.583558 2.162950 38 H 6.867239 5.070629 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782288 4.034053 2.686795 4.593742 2.151946 41 H 4.890205 7.135929 6.276850 9.768498 6.907814 42 H 7.643537 10.058875 9.632881 13.936940 10.622503 43 H 6.519903 8.782626 8.670871 13.633831 9.877282 44 H 3.386209 5.145612 5.014309 9.892347 6.135847 45 H 2.552531 3.923289 3.538357 8.138911 4.486216 46 H 2.767250 4.799252 4.189993 8.574637 5.085821 47 H 2.690992 4.482874 4.394826 9.432155 5.580347 48 H 3.436271 5.707382 5.404082 10.242606 6.527094 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040295 9.082598 9.038865 7.930656 6.719313 27 C 8.705468 9.614344 9.370980 8.149450 7.063852 28 C 10.088788 10.997928 10.730238 9.486768 8.425428 29 C 10.851020 11.859844 11.718468 10.529488 9.386770 30 C 10.333762 11.442485 11.463916 10.369441 9.137861 31 C 8.979629 10.112093 10.194819 9.152681 7.889553 32 H 7.905864 8.355977 8.091710 7.332449 6.823973 33 H 9.102248 10.066487 10.126409 9.223683 8.166982 34 H 5.112894 6.007119 5.854243 4.737403 3.545486 35 H 6.804305 8.074509 8.404141 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287549 4.290681 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676758 7.403522 6.419215 42 H 11.928310 12.926135 12.755880 11.546294 10.425415 43 H 11.064424 12.225354 12.329757 11.281033 10.016775 44 H 7.100217 8.259275 8.573378 7.796329 6.559595 45 H 5.426196 6.528692 6.830052 6.111397 4.920021 46 H 6.442883 7.429729 7.308392 6.150482 4.920331 47 H 6.778486 7.934065 8.088432 7.122538 5.810880 48 H 7.832890 8.935628 8.935817 7.822522 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645105 5.637781 6.466796 7.232399 7.238875 33 H 3.156641 3.668890 4.082659 4.086057 3.621161 34 H 3.196446 3.611172 4.996440 5.879389 5.636558 35 H 2.764375 4.042399 5.000504 5.057353 4.104272 36 H 7.302355 8.315330 9.603057 10.032401 9.217270 37 H 8.342478 9.148850 10.519220 11.167782 10.526098 38 H 10.060717 10.638000 12.023839 12.856387 12.392937 39 H 8.154356 8.188483 9.471596 10.606721 10.588461 40 H 5.900464 6.128599 7.467394 8.477621 8.320640 41 H 2.147299 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739532 3.988571 4.928011 4.985135 4.051207 45 H 3.462576 4.491582 5.717452 6.140468 5.434911 46 H 3.324001 3.654299 4.734720 5.439765 5.222877 47 H 4.008389 4.727614 5.639646 5.960348 5.406275 48 H 2.666763 3.192210 3.928300 4.235709 3.847580 31 32 33 34 35 31 C 0.000000 32 H 6.495139 0.000000 33 H 3.120143 4.161997 0.000000 34 H 4.435995 5.005975 4.958759 0.000000 35 H 2.832799 7.123842 4.789505 3.483055 0.000000 36 H 7.857479 8.728035 8.554338 5.229408 5.206396 37 H 9.148618 8.359718 9.279012 5.640861 6.817414 38 H 11.046503 9.108880 10.906907 7.030403 8.943286 39 H 9.448897 7.389577 9.498276 5.025217 8.085039 40 H 7.131756 6.464420 7.579294 2.761434 5.629921 41 H 3.369445 5.293461 4.221919 3.170547 4.522595 42 H 3.390731 8.017016 4.853254 6.933334 6.064457 43 H 2.136240 8.028686 4.130989 6.557886 4.576315 44 H 2.806433 5.154480 2.687422 3.641695 2.564509 45 H 4.106443 4.594273 3.791853 2.555325 3.019876 46 H 4.248285 7.414980 6.252142 2.655723 3.062789 47 H 4.428780 8.594208 6.840481 3.887187 2.514403 48 H 3.065557 7.890611 5.742594 3.750284 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313410 0.000000 38 H 4.713312 2.457659 0.000000 39 H 6.301534 4.959275 4.305051 0.000000 40 H 4.762313 4.300231 4.958609 2.473383 0.000000 41 H 8.212963 8.811204 10.096624 7.340877 5.439268 42 H 11.095209 12.250930 13.927998 11.582119 9.496000 43 H 9.728924 11.173586 13.144600 11.552262 9.241162 44 H 6.036941 7.111102 9.066888 8.311471 6.116847 45 H 4.829006 5.526251 7.347001 6.683713 4.608224 46 H 5.810311 6.879194 8.455292 6.376677 4.040570 47 H 5.373037 6.965497 8.863765 7.540659 5.153442 48 H 6.703479 8.112983 9.925170 8.087691 5.702448 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523410 0.000000 44 H 4.473498 5.985235 4.530371 0.000000 45 H 4.567428 7.199677 6.085403 1.772527 0.000000 46 H 3.495123 6.394540 6.057686 4.767555 4.406539 47 H 4.897051 6.874107 5.985676 4.912785 4.822193 48 H 3.556634 5.132398 4.544121 4.416970 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722153 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2583617847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= 0.000014 -0.000007 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3284 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2254 201. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000049 0.000000024 -0.000000331 2 9 0.000000368 0.000000448 0.000000458 3 9 0.000000293 0.000000863 0.000000163 4 8 0.000000245 0.000000022 0.000000097 5 7 0.000000025 -0.000000174 0.000000456 6 7 0.000000023 0.000000267 0.000000432 7 7 0.000000534 0.000000047 0.000001095 8 7 -0.000000182 -0.000000021 -0.000000189 9 7 -0.000000498 -0.000001255 -0.000000715 10 6 0.000000374 -0.000000167 0.000000630 11 6 0.000000108 0.000000035 0.000000744 12 6 -0.000000096 -0.000000066 0.000000236 13 6 -0.000000039 0.000000318 -0.000000023 14 6 0.000000076 0.000000401 -0.000000155 15 6 0.000000102 0.000000361 -0.000000313 16 6 0.000000062 -0.000000131 -0.000000097 17 6 -0.000000160 -0.000000400 -0.000000189 18 6 -0.000000099 -0.000000356 -0.000000541 19 6 -0.000000174 -0.000001245 -0.000000376 20 6 -0.000000153 -0.000000612 -0.000000323 21 6 -0.000000262 -0.000000796 -0.000000363 22 6 -0.000000367 -0.000000939 -0.000000462 23 6 -0.000000382 -0.000000899 -0.000000623 24 6 -0.000000256 -0.000000709 -0.000000545 25 6 -0.000000211 -0.000000504 -0.000000409 26 6 -0.000000120 0.000000570 0.000000186 27 6 0.000000177 0.000000630 0.000000131 28 6 0.000000210 0.000000781 0.000000394 29 6 0.000000264 0.000000986 0.000000277 30 6 0.000000315 0.000000863 0.000000308 31 6 0.000000146 0.000000589 0.000000556 32 1 0.000000061 -0.000000238 0.000000693 33 1 0.000000161 0.000000360 0.000000608 34 1 -0.000000044 -0.000000004 0.000000065 35 1 -0.000000027 0.000000394 -0.000000077 36 1 -0.000000185 -0.000000491 -0.000000372 37 1 -0.000000256 -0.000000833 -0.000000351 38 1 -0.000000336 -0.000001175 -0.000000463 39 1 -0.000000259 -0.000000687 -0.000000528 40 1 -0.000000177 -0.000000351 -0.000000407 41 1 0.000000119 0.000000486 0.000000027 42 1 0.000000321 0.000001132 0.000000396 43 1 0.000000297 0.000000975 0.000000463 44 1 0.000000038 0.000000244 0.000000295 45 1 0.000000052 -0.000000215 0.000000204 46 1 -0.000000067 0.000000364 -0.000000403 47 1 -0.000000045 0.000000458 -0.000000419 48 1 0.000000073 0.000000648 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000653 RMS 0.000000100 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= 3.50D-11 DEPred=-2.31D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.12297666D-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= 2.33368443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 -0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 0.00000 0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49710 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 -0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 R18 2.93715 -0.00000 0.00000 -0.00000 -0.00000 2.93714 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R21 2.95988 -0.00000 0.00000 -0.00000 -0.00000 2.95988 R22 2.88180 -0.00000 0.00000 -0.00000 -0.00000 2.88180 R23 2.89964 -0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 -0.00000 0.00000 -0.00000 -0.00000 2.84255 R25 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R26 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R27 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R28 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R29 2.59242 0.00000 0.00000 0.00000 0.00000 2.59242 R30 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R31 2.77712 0.00000 0.00000 0.00000 0.00000 2.77712 R32 2.70114 0.00000 0.00000 0.00000 0.00000 2.70114 R33 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R34 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.61962 -0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 -0.00000 0.00000 -0.00000 -0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 -0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A9 2.01108 -0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20846 -0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 -0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A24 1.90739 0.00000 0.00000 -0.00000 -0.00000 1.90739 A25 1.91473 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A28 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A29 1.88419 -0.00000 0.00000 0.00000 0.00000 1.88419 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A35 1.93084 -0.00000 0.00000 -0.00000 -0.00000 1.93084 A36 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A38 1.88949 0.00000 0.00000 0.00000 0.00000 1.88950 A39 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A40 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A41 2.15929 -0.00000 0.00000 -0.00000 -0.00000 2.15929 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A44 2.24842 0.00000 0.00000 0.00000 0.00000 2.24842 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A47 2.20500 -0.00000 0.00000 -0.00000 -0.00000 2.20500 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A50 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A51 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A52 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A53 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A54 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A57 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A58 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A59 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A60 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A63 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A64 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A68 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 A69 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A70 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A74 2.13653 -0.00000 0.00000 0.00000 0.00000 2.13653 A75 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 A76 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A78 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A79 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A80 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A82 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A83 2.14773 0.00000 0.00000 -0.00000 -0.00000 2.14773 A84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 A85 3.14276 0.00000 0.00000 0.00000 0.00000 3.14276 D1 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D2 3.11694 -0.00000 0.00000 -0.00000 -0.00000 3.11693 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.26254 -0.00000 0.00000 0.00001 0.00001 1.26255 D6 -0.84226 -0.00000 0.00000 0.00001 0.00001 -0.84226 D7 -2.94040 -0.00000 0.00000 0.00001 0.00001 -2.94039 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D10 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D11 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D12 -3.11216 -0.00000 0.00000 0.00000 0.00000 -3.11216 D13 0.03942 -0.00000 0.00000 -0.00000 -0.00000 0.03942 D14 -1.56872 -0.00000 0.00000 -0.00004 -0.00004 -1.56876 D15 2.56799 -0.00000 0.00000 -0.00004 -0.00004 2.56796 D16 0.52852 -0.00000 0.00000 -0.00004 -0.00004 0.52848 D17 1.53703 -0.00000 0.00000 -0.00004 -0.00004 1.53699 D18 -0.60943 -0.00000 0.00000 -0.00004 -0.00004 -0.60947 D19 -2.64891 -0.00000 0.00000 -0.00004 -0.00004 -2.64895 D20 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D21 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D24 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D25 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D26 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14068 -0.00000 0.00000 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0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D104 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D121 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.587247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.977257 6.694373 2 9 0 -2.005379 10.811602 2.790463 3 9 0 2.380425 9.362864 -0.051224 4 8 0 1.084755 8.431539 4.468651 5 7 0 1.112905 11.207001 5.095358 6 7 0 2.111504 10.935112 5.962677 7 7 0 2.702807 12.624614 4.577929 8 7 0 -0.487054 7.380681 6.491406 9 7 0 3.763375 4.203115 11.978390 10 6 0 3.037971 11.809904 5.611635 11 6 0 1.483577 12.211742 4.279360 12 6 0 -0.111184 10.438720 5.109418 13 6 0 -0.054420 9.196625 4.176823 14 6 0 -1.350908 8.340590 4.375884 15 6 0 -1.363105 7.114366 3.453562 16 6 0 -1.472197 7.893358 5.806944 17 6 0 -2.182721 7.278573 8.051758 18 6 0 -0.862543 7.032630 7.771372 19 6 0 2.980400 4.686033 11.266884 20 6 0 0.125106 6.437948 8.682744 21 6 0 -0.109181 6.369121 10.064293 22 6 0 0.820816 5.793652 10.914434 23 6 0 2.016788 5.278593 10.393125 24 6 0 2.266420 5.349684 9.015730 25 6 0 1.326843 5.924528 8.174054 26 6 0 0.065208 9.648515 2.725254 27 6 0 1.182086 9.293447 1.967003 28 6 0 1.293239 9.720935 0.652482 29 6 0 0.324963 10.502234 0.040645 30 6 0 -0.793891 10.863891 0.784486 31 6 0 -0.902683 10.436140 2.097900 32 1 0 3.987951 11.865138 6.126196 33 1 0 0.841915 12.607204 3.504361 34 1 0 0.914043 7.995913 5.326342 35 1 0 -2.211646 8.972413 4.139674 36 1 0 -2.732895 7.070640 8.958193 37 1 0 -1.018901 6.784564 10.485369 38 1 0 0.632234 5.747681 11.981603 39 1 0 3.191811 4.952191 8.612742 40 1 0 1.515707 5.973323 7.107554 41 1 0 1.958475 8.684681 2.413066 42 1 0 0.446195 10.817706 -0.989493 43 1 0 -1.583716 11.472963 0.358728 44 1 0 -0.939517 11.090533 4.826701 45 1 0 -0.259688 10.114543 6.140905 46 1 0 -0.479547 6.497710 3.633359 47 1 0 -2.255033 6.509367 3.635959 48 1 0 -1.366242 7.421429 2.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918719 0.000000 3 F 8.717249 5.423035 0.000000 4 O 4.642852 4.246168 4.793266 0.000000 5 N 5.441757 3.897765 5.612019 2.845477 0.000000 6 N 5.920249 5.198742 6.221840 3.090988 1.350321 7 N 7.628551 5.352482 5.672037 4.495766 2.192064 8 N 2.556261 5.270057 7.413332 2.768831 4.376019 9 N 9.350309 12.703095 13.162339 9.025007 10.171310 10 C 7.203490 5.864384 6.203898 4.066302 2.082285 11 C 6.599082 4.043516 5.260647 3.805893 1.346386 12 C 4.088016 3.017377 5.830764 2.422731 1.445285 13 C 4.036465 2.887280 4.881853 1.402940 2.499593 14 C 2.847954 3.007955 5.879386 2.439125 3.847639 15 C 3.716405 3.810744 5.599401 2.959285 5.057250 16 C 1.738193 4.230790 7.163818 2.935758 4.262551 17 C 1.715143 6.339950 9.530209 4.984414 5.918953 18 C 2.543650 6.355797 8.782929 4.081284 5.337492 19 C 8.190297 11.585780 12.261007 7.989885 9.170513 20 C 3.983503 7.641125 9.482816 4.759612 6.048880 21 C 4.700519 8.731540 10.839019 6.081962 7.041938 22 C 6.074957 9.958218 11.636895 6.969665 7.953070 23 C 6.765799 10.227046 11.220425 6.775629 8.001835 24 C 6.297189 9.318517 9.916061 5.618727 7.141994 25 C 4.981781 7.998140 8.977048 4.480370 6.117896 26 C 5.265519 2.375785 3.626384 2.357953 3.023895 27 C 6.424480 3.625302 2.348207 2.647754 3.667844 28 C 7.594246 4.079387 1.343649 4.033504 4.688289 29 C 7.840133 3.617693 2.351920 4.946948 5.164074 30 C 6.926084 2.344010 3.609401 4.797783 4.726226 31 C 5.605752 1.355195 4.068102 3.686299 3.693450 32 H 7.985862 6.939529 6.856094 4.792244 3.124366 33 H 6.789758 3.441064 5.053211 4.292436 2.136650 34 H 4.112709 4.783493 5.739081 0.977009 3.225521 35 H 2.843150 2.290312 6.229222 3.356640 4.118174 36 H 2.449580 7.250170 10.609898 6.048346 6.842599 37 H 4.424842 8.740809 11.367623 6.583220 7.290731 38 H 6.772132 10.820229 12.685214 7.990765 8.800886 39 H 7.122528 9.759222 9.755855 5.806810 7.471043 40 H 4.925247 7.378635 7.967737 3.632128 5.621616 41 H 6.562392 4.514239 2.590502 2.247865 3.777800 42 H 8.873685 4.505366 2.595797 5.991067 6.133634 43 H 7.366594 2.555099 4.509434 5.767362 5.456937 44 H 4.157036 2.315195 6.148252 3.360971 2.073205 45 H 3.491407 3.841716 6.773306 2.726987 2.042216 46 H 4.211115 4.652773 5.474003 2.623823 5.181772 47 H 3.465809 4.391630 6.574590 3.942373 5.961595 48 H 4.611165 3.471374 4.882536 3.359589 5.264539 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434641 6.429264 0.000000 9 N 9.178086 11.261140 7.633483 0.000000 10 C 1.321678 1.358174 5.728683 9.946105 0.000000 11 C 2.204004 1.321411 5.667070 11.340664 2.086282 12 C 2.432036 3.602660 3.376799 10.053743 3.471245 13 C 3.301945 4.417499 2.973570 10.018740 4.295439 14 C 4.608444 5.901380 2.478528 10.053491 5.729352 15 C 5.741661 6.939645 3.172835 10.364790 6.787844 16 C 4.703131 6.428524 1.304543 8.894709 5.976545 17 C 6.014558 8.032187 2.306601 7.760989 7.330947 18 C 5.229312 7.360712 1.378566 6.863256 6.534586 19 C 8.242608 10.384616 6.487647 1.162970 9.095861 20 C 5.618632 7.859318 2.462813 5.393771 6.839181 21 C 6.527095 8.782861 3.732501 4.832395 7.702781 22 C 7.253991 9.505536 4.877742 3.510052 8.320501 23 C 7.185684 9.394208 5.090325 2.592351 8.158644 24 C 6.367271 8.532826 4.251915 3.511816 7.342860 25 C 5.532796 7.727647 2.870872 4.834555 6.643161 26 C 4.040243 4.387083 4.430797 11.355587 4.673341 27 C 4.418630 4.497355 5.187960 11.523993 4.802105 28 C 5.508353 5.082063 6.537527 12.838384 5.656950 29 C 6.200772 5.544870 7.212196 13.928795 6.332957 30 C 5.938018 5.451354 6.692969 13.799931 6.235342 31 C 4.926540 4.892803 5.367632 12.579618 5.455485 32 H 2.100653 2.150704 6.345818 9.643921 1.081798 33 H 3.232810 2.148435 6.164831 12.287099 3.146260 34 H 3.236932 5.018433 1.923267 8.170297 4.374813 35 H 5.085779 6.138606 3.322420 10.949546 6.146259 36 H 6.882984 8.920773 3.350368 7.716594 8.183090 37 H 6.890662 9.102479 4.073077 5.635882 8.091077 38 H 8.082398 10.314740 5.836246 3.491381 9.116721 39 H 6.632138 8.682448 4.892001 3.495052 7.487224 40 H 5.126897 7.214421 2.524153 5.648955 6.214558 41 H 4.205662 4.556724 4.930911 10.716227 4.600345 42 H 7.149805 6.273229 8.285405 14.930589 7.160772 43 H 6.734105 6.123907 7.453802 14.712532 7.004752 44 H 3.259344 3.960027 4.091328 10.986373 4.117527 45 H 2.515483 4.185657 2.765600 9.230724 3.745522 46 H 5.641791 6.968396 2.991342 9.638833 6.671275 47 H 6.638334 7.928665 3.469656 10.542115 7.746926 48 H 6.090859 6.953590 4.180226 11.327953 6.995645 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.386279 1.554270 0.000000 14 C 4.798900 2.545022 1.566302 0.000000 15 C 5.896506 3.919246 2.563506 1.534423 0.000000 16 C 5.451473 2.969473 2.523072 1.504214 2.481358 17 C 7.211719 4.789067 4.819099 3.915589 4.673557 18 C 6.672453 4.387709 4.272789 3.671321 4.347496 19 C 10.377971 8.975839 8.934459 8.921990 9.263414 20 C 7.387282 5.369420 5.286384 4.934339 5.478746 21 C 8.374876 6.411897 6.531469 6.147078 6.769747 22 C 9.255017 7.492896 7.598794 7.345469 7.885329 23 C 9.259103 7.685879 7.634349 7.544825 7.934183 24 C 8.374598 6.841824 6.603051 6.599905 6.872064 25 C 7.397450 5.642503 5.347183 5.237728 5.561886 26 C 3.316195 2.517891 1.524981 2.537840 2.998737 27 C 3.735551 3.585940 2.534092 3.623079 3.665549 28 C 4.403929 4.727779 3.809470 4.770806 4.657941 29 C 4.715030 5.087898 4.353907 5.125968 5.096589 30 C 4.383801 4.399079 3.851564 4.424416 4.637554 31 C 3.688600 3.113795 2.564736 3.127531 3.617180 32 H 3.130947 4.457737 5.221282 6.632454 7.638495 33 H 1.081084 2.861281 3.589940 4.875656 5.919119 34 H 4.381068 2.658091 1.923805 2.480357 3.077309 35 H 4.916039 2.739051 2.169165 1.093557 2.154789 36 H 8.130255 5.747208 5.878396 4.951789 5.672672 37 H 8.615753 6.563357 6.822464 6.313260 7.047947 38 H 10.091255 8.353769 8.560451 8.276654 8.864350 39 H 8.625390 7.299661 6.944827 7.075910 7.213834 40 H 6.849641 5.155491 4.630784 4.613399 4.789696 41 H 4.018549 3.824977 2.724825 3.863039 3.818562 42 H 5.548001 6.136042 5.437769 6.176808 6.060448 43 H 5.032438 5.080065 4.700883 5.099363 5.350143 44 H 2.725450 1.091295 2.189207 2.816854 4.227865 45 H 3.301904 1.091380 2.177688 2.730012 4.176170 46 H 6.076293 4.224452 2.785718 2.169521 1.092366 47 H 6.848960 4.712428 3.515193 2.172166 1.093082 48 H 5.880665 4.241899 2.830540 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229687 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469591 4.230803 0.000000 21 C 4.722936 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429382 2.801422 24 C 5.544713 4.944159 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865360 6.248316 5.759070 10.299710 6.767793 27 C 4.873461 7.239191 6.556104 10.533280 7.373755 28 C 6.128308 8.532099 7.909044 11.868542 8.753722 29 C 6.579227 8.992129 8.556428 12.919287 9.552185 30 C 5.874458 8.221715 7.968679 12.739383 9.100330 31 C 4.532891 6.859822 6.616176 11.498363 7.771877 32 H 6.759451 7.926006 7.041806 8.887147 7.135258 33 H 5.733877 7.630305 7.224156 11.294903 8.086358 34 H 2.436316 4.187172 3.172120 7.107403 3.783531 35 H 2.119183 4.263136 4.332674 9.804465 5.702930 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829343 2.742441 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883226 4.633996 2.675819 3.408380 40 H 3.782287 4.034051 2.686794 4.593743 2.151946 41 H 4.890206 7.135929 6.276851 9.768501 6.907815 42 H 7.643533 10.058871 9.632879 13.936944 10.622502 43 H 6.519897 8.782620 8.670867 13.633834 9.877281 44 H 3.386230 5.145638 5.014339 9.892388 6.135881 45 H 2.552522 3.923282 3.538367 8.138953 4.486242 46 H 2.767248 4.799249 4.189985 8.574621 5.085810 47 H 2.690992 4.482876 4.394823 9.432143 5.580340 48 H 3.436270 5.707383 5.404078 10.242594 6.527087 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789663 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040294 9.082598 9.038868 7.930660 6.719317 27 C 8.705467 9.614344 9.370982 8.149454 7.063855 28 C 10.088787 10.997927 10.730240 9.486771 8.425430 29 C 10.851019 11.859844 11.718469 10.529490 9.386772 30 C 10.333760 11.442485 11.463918 10.369444 9.137863 31 C 8.979628 10.112093 10.194820 9.152684 7.889555 32 H 7.905776 8.355891 8.091647 7.332409 6.823933 33 H 9.102250 10.066485 10.126398 9.223665 8.166966 34 H 5.112887 6.007114 5.854243 4.737408 3.545490 35 H 6.804307 8.074511 8.404143 7.546732 6.171445 36 H 2.932484 4.252816 5.275410 5.287548 4.290679 37 H 1.085121 2.133205 3.389966 3.874540 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874434 3.409906 2.158003 1.084780 2.148486 40 H 3.396944 3.873951 3.395395 2.143276 1.084192 41 H 8.257015 9.051275 8.676761 7.403527 6.419220 42 H 11.928308 12.926134 12.755882 11.546297 10.425417 43 H 11.064422 12.225354 12.329759 11.281036 10.016775 44 H 7.100251 8.259311 8.573416 7.796368 6.559632 45 H 5.426215 6.528719 6.830090 6.111442 4.920061 46 H 6.442874 7.429717 7.308377 6.150465 4.920314 47 H 6.778482 7.934059 8.088420 7.122523 5.810867 48 H 7.832885 8.935620 8.935805 7.822508 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645152 5.637851 6.466887 7.232490 7.238949 33 H 3.156600 3.668811 4.082580 4.086009 3.621150 34 H 3.196447 3.611177 4.996445 5.879392 5.636559 35 H 2.764374 4.042398 5.000501 5.057348 4.104267 36 H 7.302352 8.315329 9.603055 10.032397 9.217265 37 H 8.342475 9.148847 10.519217 11.167779 10.526095 38 H 10.060717 10.637999 12.023837 12.856386 12.392937 39 H 8.154362 8.188489 9.471601 10.606726 10.588466 40 H 5.900469 6.128604 7.467398 8.477623 8.320642 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739519 3.988557 4.927991 4.985111 4.051182 45 H 3.462572 4.491588 5.717455 6.140463 5.434898 46 H 3.324001 3.654301 4.734720 5.439765 5.222875 47 H 4.008385 4.727611 5.639640 5.960339 5.406266 48 H 2.666758 3.192204 3.928293 4.235701 3.847573 31 32 33 34 35 31 C 0.000000 32 H 6.495191 0.000000 33 H 3.120140 4.161998 0.000000 34 H 4.435994 5.005955 4.958712 0.000000 35 H 2.832794 7.123843 4.789526 3.483054 0.000000 36 H 7.857474 8.727955 8.554361 5.229400 5.206397 37 H 9.148615 8.359617 9.279021 5.640851 6.817416 38 H 11.046503 9.108782 10.906909 7.030396 8.943289 39 H 9.448902 7.389559 9.498252 5.025226 8.085040 40 H 7.131759 6.464406 7.579272 2.761446 5.629922 41 H 3.369445 5.293526 4.221826 3.170555 4.522596 42 H 3.390731 8.017118 4.853208 6.933338 6.064452 43 H 2.136240 8.028758 4.131004 6.557885 4.576308 44 H 2.806411 5.154478 2.687447 3.641703 2.564517 45 H 4.106429 4.594262 3.791866 2.555337 3.019855 46 H 4.248283 7.414989 6.252105 2.655729 3.062789 47 H 4.428772 8.594208 6.840469 3.887191 2.514400 48 H 3.065552 7.890633 5.742566 3.750286 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.313414 0.000000 38 H 4.713314 2.457660 0.000000 39 H 6.301532 4.959276 4.305051 0.000000 40 H 4.762310 4.300231 4.958609 2.473384 0.000000 41 H 8.212964 8.811202 10.096623 7.340884 5.439276 42 H 11.095205 12.250926 13.927997 11.582124 9.496003 43 H 9.728918 11.173582 13.144600 11.552267 9.241164 44 H 6.036967 7.111132 9.066924 8.311511 6.116883 45 H 4.828997 5.526258 7.347025 6.683764 4.608269 46 H 5.810309 6.879188 8.455282 6.376657 4.040551 47 H 5.373039 6.965498 8.863761 7.540641 5.153425 48 H 6.703480 8.112981 9.925164 8.087674 5.702433 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953982 2.523411 0.000000 44 H 4.473490 5.985210 4.530344 0.000000 45 H 4.567443 7.199672 6.085385 1.772528 0.000000 46 H 3.495127 6.394538 6.057684 4.767563 4.406541 47 H 4.897051 6.874098 5.985665 4.912792 4.822182 48 H 3.556630 5.132390 4.544114 4.416968 4.736577 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297525 0.0722153 0.0655085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2586894933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115556.chk" B after Tr= -0.000015 0.000007 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3517. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2797 368. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000085 -0.000000194 -0.000000095 2 9 -0.000000005 0.000000700 0.000000171 3 9 0.000000170 0.000000916 0.000000286 4 8 -0.000000193 0.000000275 -0.000000087 5 7 0.000000227 0.000000254 0.000000547 6 7 0.000000148 -0.000000622 0.000000556 7 7 -0.000000151 0.000000067 0.000000507 8 7 0.000000020 -0.000000281 -0.000000276 9 7 -0.000000328 -0.000001332 -0.000000561 10 6 -0.000000131 -0.000000106 0.000000728 11 6 0.000000295 0.000000296 0.000000640 12 6 0.000000288 0.000000236 0.000000418 13 6 0.000000191 0.000000166 0.000000239 14 6 -0.000000016 0.000000112 -0.000000028 15 6 -0.000000079 0.000000490 -0.000000307 16 6 -0.000000146 0.000000166 -0.000000261 17 6 -0.000000130 -0.000000302 -0.000000437 18 6 -0.000000197 -0.000000362 -0.000000064 19 6 -0.000000566 -0.000001025 -0.000000790 20 6 -0.000000255 -0.000000507 -0.000000433 21 6 -0.000000250 -0.000000793 -0.000000431 22 6 -0.000000258 -0.000001026 -0.000000463 23 6 -0.000000244 -0.000000983 -0.000000399 24 6 -0.000000263 -0.000000707 -0.000000440 25 6 -0.000000202 -0.000000536 -0.000000439 26 6 0.000000431 0.000000412 0.000000196 27 6 0.000000136 0.000000531 0.000000206 28 6 0.000000236 0.000000840 0.000000086 29 6 0.000000291 0.000000926 0.000000430 30 6 0.000000217 0.000000882 0.000000438 31 6 0.000000270 0.000000704 0.000000007 32 1 0.000000169 -0.000000302 0.000000753 33 1 0.000000323 0.000000287 0.000000877 34 1 0.000000011 0.000000002 -0.000000217 35 1 0.000000165 0.000000278 0.000000057 36 1 -0.000000189 -0.000000490 -0.000000363 37 1 -0.000000250 -0.000000831 -0.000000360 38 1 -0.000000365 -0.000001153 -0.000000496 39 1 -0.000000264 -0.000000664 -0.000000526 40 1 -0.000000152 -0.000000329 -0.000000408 41 1 0.000000116 0.000000453 0.000000153 42 1 0.000000336 0.000001136 0.000000425 43 1 0.000000317 0.000000986 0.000000439 44 1 0.000000230 0.000000080 0.000000529 45 1 0.000000031 0.000000031 0.000000319 46 1 0.000000034 0.000000349 -0.000000370 47 1 0.000000012 0.000000399 -0.000000481 48 1 0.000000057 0.000000569 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001332 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000710 RMS 0.000000108 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= 6.14D-11 DEPred=-2.59D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.29517534D-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= 2.33368365D-03 Quartic linear search produced a step of -0.87780. Iteration 1 RMS(Cart)= 0.00003187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 0.00000 0.00000 -0.00000 0.00000 3.28471 R2 3.24115 -0.00000 -0.00000 0.00000 -0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 0.00000 2.56095 R4 2.53913 -0.00000 -0.00000 0.00000 -0.00000 2.53913 R5 2.65117 -0.00000 -0.00000 0.00000 -0.00000 2.65117 R6 1.84628 -0.00000 -0.00000 0.00000 -0.00000 1.84628 R7 2.55174 -0.00000 -0.00000 -0.00000 -0.00000 2.55174 R8 2.54430 -0.00000 0.00000 0.00000 0.00000 2.54430 R9 2.73119 -0.00000 -0.00000 0.00000 -0.00000 2.73119 R10 2.49761 0.00000 0.00000 -0.00000 0.00000 2.49761 R11 2.56658 0.00000 0.00000 -0.00000 0.00000 2.56658 R12 2.49711 -0.00000 -0.00000 0.00000 -0.00000 2.49711 R13 2.46523 0.00000 0.00000 -0.00000 0.00000 2.46523 R14 2.60511 0.00000 0.00000 -0.00000 0.00000 2.60511 R15 2.19770 0.00000 0.00000 -0.00000 0.00000 2.19770 R16 2.04430 0.00000 0.00000 -0.00000 -0.00000 2.04430 R17 2.04295 -0.00000 -0.00000 0.00000 -0.00000 2.04295 R18 2.93714 0.00000 0.00000 -0.00000 0.00000 2.93714 R19 2.06225 -0.00000 -0.00000 0.00000 -0.00000 2.06225 R20 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R21 2.95988 0.00000 0.00000 -0.00000 0.00000 2.95988 R22 2.88180 0.00000 0.00000 -0.00000 0.00000 2.88180 R23 2.89964 0.00000 0.00000 -0.00000 -0.00000 2.89964 R24 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R25 2.06652 -0.00000 -0.00000 0.00000 -0.00000 2.06652 R26 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R27 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R28 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R29 2.59242 -0.00000 -0.00000 0.00000 -0.00000 2.59242 R30 2.04191 0.00000 0.00000 -0.00000 0.00000 2.04191 R31 2.77712 -0.00000 -0.00000 0.00000 -0.00000 2.77712 R32 2.70114 -0.00000 -0.00000 0.00000 -0.00000 2.70114 R33 2.65122 -0.00000 -0.00000 0.00000 -0.00000 2.65122 R34 2.65003 0.00000 0.00000 -0.00000 0.00000 2.65003 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 -0.00000 0.00000 -0.00000 2.05058 R37 2.65061 -0.00000 -0.00000 0.00000 -0.00000 2.65061 R38 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R39 2.64871 -0.00000 -0.00000 0.00000 0.00000 2.64871 R40 2.61962 0.00000 -0.00000 -0.00000 -0.00000 2.61962 R41 2.04994 -0.00000 -0.00000 0.00000 -0.00000 2.04994 R42 2.04883 0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63780 -0.00000 -0.00000 -0.00000 -0.00000 2.63780 R44 2.63936 0.00000 0.00000 -0.00000 0.00000 2.63936 R45 2.62057 0.00000 0.00000 -0.00000 0.00000 2.62057 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 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 2.61839 -0.00000 -0.00000 0.00000 -0.00000 2.61839 R51 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.56391 0.00000 0.00000 0.00000 0.00000 1.56391 A2 1.85864 0.00000 -0.00000 -0.00000 -0.00000 1.85864 A3 1.91340 0.00000 0.00000 -0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A5 2.25979 -0.00000 -0.00000 -0.00000 -0.00000 2.25979 A6 1.78700 -0.00000 -0.00000 0.00000 -0.00000 1.78700 A7 1.78466 -0.00000 -0.00000 -0.00000 -0.00000 1.78466 A8 1.96133 -0.00000 -0.00000 0.00000 0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 0.00000 2.01108 A10 2.12119 -0.00000 -0.00000 0.00000 -0.00000 2.12119 A11 2.15088 -0.00000 -0.00000 0.00000 -0.00000 2.15088 A12 1.92863 -0.00000 -0.00000 0.00000 0.00000 1.92863 A13 2.14605 0.00000 0.00000 -0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 -0.00000 -0.00000 2.20846 A15 1.96930 -0.00000 0.00000 0.00000 0.00000 1.96931 A16 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A17 1.85703 0.00000 0.00000 0.00000 0.00000 1.85703 A18 1.92794 0.00000 -0.00000 -0.00000 -0.00000 1.92793 A19 1.91207 0.00000 0.00000 -0.00000 0.00000 1.91207 A20 1.89545 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.276913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694373 2 9 0 -2.005364 10.811608 2.790473 3 9 0 2.380435 9.362862 -0.051218 4 8 0 1.084758 8.431520 4.468650 5 7 0 1.112911 11.207006 5.095342 6 7 0 2.111555 10.935100 5.962603 7 7 0 2.702762 12.624669 4.577896 8 7 0 -0.487056 7.380676 6.491411 9 7 0 3.763363 4.203109 11.978402 10 6 0 3.037990 11.809923 5.611552 11 6 0 1.483525 12.211788 4.279368 12 6 0 -0.111166 10.438707 5.109429 13 6 0 -0.054412 9.196616 4.176828 14 6 0 -1.350905 8.340588 4.375888 15 6 0 -1.363108 7.114366 3.453563 16 6 0 -1.472197 7.893354 5.806947 17 6 0 -2.182727 7.278565 8.051758 18 6 0 -0.862548 7.032623 7.771375 19 6 0 2.980389 4.686027 11.266895 20 6 0 0.125099 6.437941 8.682749 21 6 0 -0.109193 6.369108 10.064297 22 6 0 0.820802 5.793639 10.914440 23 6 0 2.016778 5.278586 10.393134 24 6 0 2.266416 5.349683 9.015740 25 6 0 1.326841 5.924527 8.174062 26 6 0 0.065218 9.648512 2.725261 27 6 0 1.182095 9.293442 1.967009 28 6 0 1.293250 9.720934 0.652489 29 6 0 0.324977 10.502238 0.040655 30 6 0 -0.793877 10.863896 0.784496 31 6 0 -0.902670 10.436142 2.097908 32 1 0 3.987994 11.865153 6.126070 33 1 0 0.841819 12.607271 3.504417 34 1 0 0.914046 7.995896 5.326342 35 1 0 -2.211639 8.972418 4.139679 36 1 0 -2.732903 7.070632 8.958192 37 1 0 -1.018917 6.784546 10.485370 38 1 0 0.632216 5.747664 11.981608 39 1 0 3.191810 4.952195 8.612755 40 1 0 1.515709 5.973326 7.107563 41 1 0 1.958481 8.684672 2.413071 42 1 0 0.446210 10.817713 -0.989482 43 1 0 -1.583699 11.472973 0.358741 44 1 0 -0.939513 11.090511 4.826732 45 1 0 -0.259646 10.114525 6.140918 46 1 0 -0.479551 6.497709 3.633355 47 1 0 -2.255037 6.509369 3.635963 48 1 0 -1.366250 7.421432 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642855 4.246169 4.793264 0.000000 5 N 5.441774 3.897743 5.612002 2.845498 0.000000 6 N 5.920301 5.198719 6.221757 3.090974 1.350321 7 N 7.628565 5.352431 5.672034 4.495817 2.192064 8 N 2.556261 5.270056 7.413336 2.768832 4.376037 9 N 9.350309 12.703090 13.162343 9.025007 10.171331 10 C 7.203533 5.864345 6.203825 4.066318 2.082285 11 C 6.599078 4.043472 5.260684 3.805952 1.346386 12 C 4.088021 3.017382 5.830762 2.422732 1.445284 13 C 4.036468 2.887282 4.881853 1.402939 2.499596 14 C 2.847954 3.007955 5.879388 2.439124 3.847642 15 C 3.716402 3.810745 5.599405 2.959281 5.057253 16 C 1.738193 4.230790 7.163820 2.935759 4.262564 17 C 1.715142 6.339950 9.530212 4.984418 5.918975 18 C 2.543650 6.355796 8.782933 4.081287 5.337515 19 C 8.190297 11.585776 12.261011 7.989885 9.170535 20 C 3.983503 7.641122 9.482820 4.759614 6.048904 21 C 4.700519 8.731539 10.839024 6.081967 7.041967 22 C 6.074956 9.958216 11.636900 6.969669 7.953098 23 C 6.765799 10.227043 11.220429 6.775630 8.001858 24 C 6.297189 9.318512 9.916064 5.618724 7.142012 25 C 4.981781 7.998136 8.977050 4.480368 6.117914 26 C 5.265521 2.375785 3.626384 2.357952 3.023880 27 C 6.424483 3.625302 2.348207 2.647753 3.667831 28 C 7.594248 4.079387 1.343648 4.033503 4.688270 29 C 7.840134 3.617693 2.351920 4.946947 5.164049 30 C 6.926085 2.344010 3.609401 4.797782 4.726199 31 C 5.605754 1.355196 4.068102 3.686298 3.693427 32 H 7.985920 6.939488 6.855989 4.792249 3.124365 33 H 6.789728 3.441013 5.053323 4.292512 2.136650 34 H 4.112714 4.783494 5.739080 0.977009 3.225544 35 H 2.843151 2.290311 6.229222 3.356639 4.118168 36 H 2.449579 7.250170 10.609901 6.048350 6.842622 37 H 4.424841 8.740809 11.367629 6.583228 7.290764 38 H 6.772131 10.820227 12.685221 7.990770 8.800917 39 H 7.122529 9.759216 9.755856 5.806804 7.471056 40 H 4.925248 7.378631 7.967738 3.632120 5.621627 41 H 6.562395 4.514239 2.590502 2.247863 3.777795 42 H 8.873686 4.505366 2.595797 5.991066 6.133607 43 H 7.366595 2.555099 4.509434 5.767361 5.456907 44 H 4.157012 2.315205 6.148270 3.360971 2.073202 45 H 3.491432 3.841736 6.773298 2.726978 2.042218 46 H 4.211115 4.652771 5.474002 2.623815 5.181778 47 H 3.465803 4.391634 6.574597 3.942368 5.961598 48 H 4.611160 3.471374 4.882545 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434675 6.429303 0.000000 9 N 9.178126 11.261218 7.633483 0.000000 10 C 1.321678 1.358174 5.728728 9.946182 0.000000 11 C 2.204004 1.321411 5.667095 11.340710 2.086281 12 C 2.432037 3.602659 3.376791 10.053728 3.471245 13 C 3.301928 4.417512 2.973569 10.018736 4.295434 14 C 4.608447 5.901387 2.478528 10.053491 5.729358 15 C 5.741653 6.939659 3.172839 10.364796 6.787844 16 C 4.703161 6.428545 1.304543 8.894709 5.976577 17 C 6.014621 8.032219 2.306601 7.760989 7.331008 18 C 5.229367 7.360756 1.378566 6.863256 6.534648 19 C 8.242651 10.384692 6.487647 1.162970 9.095939 20 C 5.618687 7.859375 2.462813 5.393771 6.839252 21 C 6.527166 8.782922 3.732501 4.832395 7.702866 22 C 7.254058 9.505605 4.877742 3.510052 8.320589 23 C 7.185731 9.394280 5.090325 2.592351 8.158722 24 C 6.367300 8.532894 4.251915 3.511815 7.342923 25 C 5.532827 7.727708 2.870872 4.834555 6.643220 26 C 4.040197 4.387073 4.430798 11.355585 4.673302 27 C 4.418564 4.497358 5.187962 11.523993 4.802054 28 C 5.508278 5.082049 6.537530 12.838386 5.656881 29 C 6.200702 5.544829 7.212198 13.928795 6.332881 30 C 5.937962 5.451301 6.692969 13.799929 6.235274 31 C 4.926497 4.892763 5.367632 12.579615 5.455434 32 H 2.100652 2.150704 6.345870 9.644022 1.081798 33 H 3.232811 2.148434 6.164846 12.287138 3.146260 34 H 3.236939 5.018487 1.923270 8.170296 4.374846 35 H 5.085782 6.138592 3.322419 10.949545 6.146254 36 H 6.883055 8.920806 3.350368 7.716595 8.183158 37 H 6.890746 9.102537 4.073078 5.635882 8.091168 38 H 8.082472 10.314811 5.836246 3.491381 9.116816 39 H 6.632149 8.682517 4.892001 3.495051 7.487276 40 H 5.126906 7.214477 2.524152 5.648954 6.214600 41 H 4.205596 4.556753 4.930914 10.716229 4.600306 42 H 7.149730 6.273182 8.285407 14.930590 7.160689 43 H 6.734054 6.123840 7.453802 14.712529 7.004682 44 H 3.259352 3.960017 4.091302 10.986343 4.117527 45 H 2.515499 4.185656 2.765591 9.230691 3.745531 46 H 5.641779 6.968423 2.991349 9.638844 6.671280 47 H 6.638334 7.928676 3.469656 10.542118 7.746932 48 H 6.090840 6.953596 4.180230 11.327962 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386300 1.554270 0.000000 14 C 4.798906 2.545022 1.566302 0.000000 15 C 5.896523 3.919246 2.563506 1.534423 0.000000 16 C 5.451483 2.969471 2.523073 1.504214 2.481359 17 C 7.211728 4.789066 4.819100 3.915589 4.673557 18 C 6.672475 4.387703 4.272788 3.671321 4.347499 19 C 10.378016 8.975825 8.934454 8.921990 9.263420 20 C 7.387313 5.369410 5.286382 4.934339 5.478750 21 C 8.374906 6.411892 6.531469 6.147079 6.769750 22 C 9.255053 7.492888 7.598794 7.345469 7.885333 23 C 9.259145 7.685866 7.634346 7.544826 7.934190 24 C 8.374642 6.841807 6.603045 6.599905 6.872072 25 C 7.397489 5.642487 5.347177 5.237728 5.561893 26 C 3.316207 2.517891 1.524981 2.537841 2.998739 27 C 3.735587 3.585939 2.534092 3.623081 3.665552 28 C 4.403954 4.727779 3.809470 4.770808 4.657945 29 C 4.715028 5.087900 4.353908 5.125969 5.096592 30 C 4.383777 4.399082 3.851565 4.424416 4.637555 31 C 3.688579 3.113798 2.564737 3.127531 3.617181 32 H 3.130946 4.457737 5.221271 6.632460 7.638492 33 H 1.081084 2.861278 3.589977 4.875662 5.919146 34 H 4.381119 2.658089 1.923804 2.480358 3.077309 35 H 4.916022 2.739052 2.169165 1.093557 2.154789 36 H 8.130261 5.747209 5.878398 4.951789 5.672670 37 H 8.615778 6.563356 6.822467 6.313260 7.047947 38 H 10.091290 8.353763 8.560451 8.276654 8.864353 39 H 8.625437 7.299641 6.944819 7.075910 7.213843 40 H 6.849681 5.155472 4.630776 4.613399 4.789706 41 H 4.018606 3.824974 2.724823 3.863040 3.818566 42 H 5.547995 6.136044 5.437770 6.176809 6.060451 43 H 5.032398 5.080069 4.700884 5.099363 5.350144 44 H 2.725433 1.091295 2.189205 2.816838 4.227854 45 H 3.301897 1.091380 2.177689 2.730024 4.176178 46 H 6.076323 4.224449 2.785714 2.169520 1.092367 47 H 6.848971 4.712428 3.515193 2.172167 1.093082 48 H 5.880681 4.241902 2.830543 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767793 27 C 4.873463 7.239193 6.556107 10.533281 7.373757 28 C 6.128310 8.532101 7.909047 11.868544 8.753724 29 C 6.579228 8.992131 8.556429 12.919288 9.552186 30 C 5.874458 8.221715 7.968680 12.739382 9.100330 31 C 4.532891 6.859822 6.616176 11.498360 7.771875 32 H 6.759490 7.926086 7.041884 8.887249 7.135348 33 H 5.733875 7.630287 7.224161 11.294939 8.086374 34 H 2.436319 4.187177 3.172124 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742440 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890208 7.135933 6.276855 9.768504 6.907819 42 H 7.643534 10.058872 9.632880 13.936945 10.622503 43 H 6.519897 8.782619 8.670866 13.633832 9.877280 44 H 3.386205 5.145610 5.014310 9.892358 6.135852 45 H 2.552532 3.923292 3.538362 8.138923 4.486224 46 H 2.767251 4.799253 4.189992 8.574632 5.085819 47 H 2.690990 4.482872 4.394822 9.432146 5.580340 48 H 3.436270 5.707381 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082599 9.038867 7.930658 6.719315 27 C 8.705471 9.614347 9.370984 8.149454 7.063855 28 C 10.088791 10.997931 10.730242 9.486773 8.425431 29 C 10.851021 11.859846 11.718471 10.529490 9.386772 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979628 10.112093 10.194819 9.152681 7.889552 32 H 7.905888 8.356008 8.091748 7.332487 6.824005 33 H 9.102259 10.066502 10.126429 9.223705 8.167000 34 H 5.112892 6.007118 5.854244 4.737405 3.545487 35 H 6.804307 8.074510 8.404142 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257020 9.051280 8.676764 7.403528 6.419221 42 H 11.928311 12.926137 12.755884 11.546297 10.425417 43 H 11.064422 12.225353 12.329757 11.281033 10.016773 44 H 7.100223 8.259283 8.573387 7.796338 6.559602 45 H 5.426204 6.528701 6.830063 6.111409 4.920031 46 H 6.442881 7.429726 7.308388 6.150477 4.920326 47 H 6.778480 7.934059 8.088423 7.122528 5.810872 48 H 7.832888 8.935626 8.935813 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645101 5.637779 6.466793 7.232393 7.238868 33 H 3.156652 3.668906 4.082674 4.086066 3.621164 34 H 3.196447 3.611177 4.996444 5.879391 5.636559 35 H 2.764373 4.042398 5.000501 5.057348 4.104265 36 H 7.302354 8.315331 9.603057 10.032398 9.217265 37 H 8.342478 9.148852 10.519222 11.167782 10.526096 38 H 10.060719 10.638003 12.023842 12.856389 12.392937 39 H 8.154358 8.188487 9.471601 10.606725 10.588463 40 H 5.900465 6.128602 7.467398 8.477622 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988570 4.928009 4.985131 4.051202 45 H 3.462574 4.491582 5.717451 6.140465 5.434907 46 H 3.323999 3.654299 4.734719 5.439762 5.222872 47 H 4.008388 4.727615 5.639645 5.960345 5.406271 48 H 2.666763 3.192212 3.928300 4.235706 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495133 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005983 4.958770 0.000000 35 H 2.832793 7.123841 4.789501 3.483055 0.000000 36 H 7.857474 8.728047 8.554336 5.229406 5.206397 37 H 9.148616 8.359737 9.279017 5.640858 6.817416 38 H 11.046503 9.108910 10.906920 7.030401 8.943288 39 H 9.448898 7.389620 9.498303 5.025220 8.085039 40 H 7.131755 6.464452 7.579315 2.761437 5.629921 41 H 3.369445 5.293462 4.221937 3.170554 4.522596 42 H 3.390731 8.017010 4.853262 6.933337 6.064452 43 H 2.136240 8.028677 4.130986 6.557885 4.576306 44 H 2.806427 5.154481 2.687419 3.641694 2.564501 45 H 4.106439 4.594275 3.791852 2.555323 3.019875 46 H 4.248280 7.414987 6.252151 2.655727 3.062789 47 H 4.428776 8.594212 6.840484 3.887188 2.514403 48 H 3.065554 7.890614 5.742600 3.750288 2.475832 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212967 8.811209 10.096629 7.340884 5.439274 42 H 11.095206 12.250930 13.928000 11.582124 9.496002 43 H 9.728918 11.173583 13.144599 11.552263 9.241161 44 H 6.036939 7.111106 9.066896 8.311481 6.116853 45 H 4.829008 5.526257 7.347010 6.683725 4.608234 46 H 5.810312 6.879194 8.455290 6.376671 4.040565 47 H 5.373034 6.965493 8.863759 7.540649 5.153433 48 H 6.703477 8.112982 9.925168 8.087686 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473499 5.985231 4.530364 0.000000 45 H 4.567430 7.199675 6.085398 1.772527 0.000000 46 H 3.495126 6.394536 6.057681 4.767551 4.406540 47 H 4.897055 6.874104 5.985670 4.912779 4.822192 48 H 3.556639 5.132395 4.544115 4.416965 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2580086993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-115556.chk" B after Tr= 0.000007 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000008 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2359 1319. Error on total polarization charges = 0.00853 SCF Done: E(RAPF) = -1794.20521059 A.U. after 4 cycles NFock= 4 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 -0.000000084 -0.000000065 -0.000000275 2 9 0.000000125 0.000000607 0.000000208 3 9 0.000000233 0.000000895 0.000000213 4 8 0.000000114 0.000000268 -0.000000146 5 7 0.000000207 0.000000044 0.000000510 6 7 0.000000043 -0.000000122 0.000000573 7 7 0.000000271 0.000000014 0.000000873 8 7 -0.000000123 -0.000000189 -0.000000230 9 7 -0.000000434 -0.000001271 -0.000000659 10 6 0.000000070 -0.000000098 0.000000687 11 6 0.000000184 0.000000085 0.000000575 12 6 -0.000000009 0.000000094 0.000000420 13 6 -0.000000014 0.000000385 0.000000000 14 6 0.000000018 0.000000285 -0.000000021 15 6 0.000000054 0.000000377 -0.000000305 16 6 -0.000000000 -0.000000036 -0.000000118 17 6 -0.000000151 -0.000000399 -0.000000240 18 6 -0.000000114 -0.000000274 -0.000000429 19 6 -0.000000321 -0.000001183 -0.000000514 20 6 -0.000000193 -0.000000588 -0.000000343 21 6 -0.000000257 -0.000000778 -0.000000375 22 6 -0.000000352 -0.000000971 -0.000000455 23 6 -0.000000328 -0.000000918 -0.000000577 24 6 -0.000000242 -0.000000713 -0.000000501 25 6 -0.000000220 -0.000000528 -0.000000432 26 6 0.000000180 0.000000424 0.000000230 27 6 0.000000113 0.000000581 0.000000212 28 6 0.000000244 0.000000779 0.000000288 29 6 0.000000249 0.000000965 0.000000360 30 6 0.000000260 0.000000883 0.000000338 31 6 0.000000237 0.000000704 0.000000316 32 1 0.000000108 -0.000000279 0.000000712 33 1 0.000000232 0.000000314 0.000000686 34 1 -0.000000004 -0.000000079 -0.000000023 35 1 0.000000045 0.000000258 0.000000033 36 1 -0.000000188 -0.000000475 -0.000000369 37 1 -0.000000251 -0.000000832 -0.000000353 38 1 -0.000000345 -0.000001165 -0.000000469 39 1 -0.000000257 -0.000000677 -0.000000531 40 1 -0.000000166 -0.000000333 -0.000000411 41 1 0.000000144 0.000000445 0.000000085 42 1 0.000000323 0.000001127 0.000000410 43 1 0.000000307 0.000000979 0.000000445 44 1 0.000000235 0.000000217 0.000000445 45 1 0.000000048 -0.000000181 0.000000243 46 1 -0.000000037 0.000000351 -0.000000376 47 1 -0.000000027 0.000000449 -0.000000455 48 1 0.000000070 0.000000623 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000047 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= -3.82D-11 DEPred=-2.28D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00238 0.00309 0.00390 0.00503 Eigenvalues --- 0.00816 0.00953 0.01342 0.01500 0.01632 Eigenvalues --- 0.01795 0.01906 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02198 0.02202 0.02214 0.02228 0.02233 Eigenvalues --- 0.02256 0.02264 0.02290 0.02303 0.02417 Eigenvalues --- 0.02475 0.02492 0.03124 0.04532 0.04732 Eigenvalues --- 0.04833 0.05167 0.05496 0.05569 0.05588 Eigenvalues --- 0.05815 0.06115 0.06322 0.06633 0.07317 Eigenvalues --- 0.07520 0.08469 0.08799 0.09849 0.12601 Eigenvalues --- 0.15130 0.15482 0.15801 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16043 0.16146 0.16212 0.17080 0.18838 Eigenvalues --- 0.19327 0.19543 0.20936 0.21790 0.22048 Eigenvalues --- 0.22464 0.22618 0.23045 0.23410 0.23702 Eigenvalues --- 0.24072 0.24518 0.24670 0.24849 0.25025 Eigenvalues --- 0.25071 0.25215 0.25815 0.26139 0.27018 Eigenvalues --- 0.27465 0.28795 0.29387 0.30251 0.31379 Eigenvalues --- 0.32701 0.33720 0.34443 0.34463 0.34527 Eigenvalues --- 0.34693 0.34719 0.34833 0.34974 0.35355 Eigenvalues --- 0.35415 0.35449 0.35463 0.35499 0.35536 Eigenvalues --- 0.35735 0.35985 0.36121 0.36703 0.36883 Eigenvalues --- 0.39567 0.40642 0.41128 0.42046 0.42357 Eigenvalues --- 0.43163 0.44082 0.45308 0.45611 0.46562 Eigenvalues --- 0.46768 0.46936 0.47119 0.47513 0.47824 Eigenvalues --- 0.47996 0.48544 0.49252 0.51152 0.52481 Eigenvalues --- 0.53164 0.54195 0.54463 0.56460 0.59398 Eigenvalues --- 0.64633 0.67496 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.19164338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33368457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28471 -0.00000 0.00000 -0.00000 -0.00000 3.28471 R2 3.24115 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.56095 0.00000 0.00000 -0.00000 -0.00000 2.56095 R4 2.53913 0.00000 0.00000 -0.00000 -0.00000 2.53913 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 1.84628 0.00000 0.00000 0.00000 0.00000 1.84628 R7 2.55174 -0.00000 0.00000 0.00000 0.00000 2.55174 R8 2.54430 0.00000 0.00000 -0.00000 -0.00000 2.54430 R9 2.73119 -0.00000 0.00000 0.00000 0.00000 2.73119 R10 2.49761 -0.00000 0.00000 -0.00000 -0.00000 2.49761 R11 2.56658 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49711 0.00000 0.00000 0.00000 0.00000 2.49711 R13 2.46523 -0.00000 0.00000 -0.00000 -0.00000 2.46523 R14 2.60511 -0.00000 0.00000 -0.00000 -0.00000 2.60511 R15 2.19770 -0.00000 0.00000 -0.00000 -0.00000 2.19770 R16 2.04430 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2.65003 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R37 2.65061 0.00000 0.00000 0.00000 0.00000 2.65061 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R44 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R45 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 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 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R51 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56391 -0.00000 0.00000 -0.00000 -0.00000 1.56391 A2 1.85864 0.00000 0.00000 0.00000 0.00000 1.85864 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A5 2.25979 0.00000 0.00000 0.00000 0.00000 2.25979 A6 1.78700 -0.00000 0.00000 0.00000 0.00000 1.78700 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A9 2.01108 0.00000 0.00000 -0.00000 -0.00000 2.01108 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A15 1.96931 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A17 1.85703 0.00000 0.00000 -0.00000 -0.00000 1.85703 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.91207 0.00000 0.00000 -0.00000 -0.00000 1.91207 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91841 0.00000 0.00000 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-1.77172 D66 1.34197 -0.00000 0.00000 -0.00000 -0.00000 1.34196 D67 0.30060 -0.00000 0.00000 -0.00001 -0.00001 0.30059 D68 -2.86890 -0.00000 0.00000 -0.00000 -0.00000 -2.86891 D69 -0.01284 0.00000 0.00000 -0.00000 -0.00000 -0.01284 D70 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D71 3.10298 -0.00000 0.00000 0.00000 0.00000 3.10298 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.86892 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D74 -0.27440 -0.00000 0.00000 -0.00000 -0.00000 -0.27440 D75 -0.28915 -0.00000 0.00000 -0.00000 -0.00000 -0.28915 D76 2.85072 -0.00000 0.00000 -0.00000 -0.00000 2.85072 D77 3.12913 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03177 -0.00000 0.00000 -0.00000 -0.00000 -0.03177 D79 -0.01076 -0.00000 0.00000 -0.00000 -0.00000 -0.01076 D80 3.11153 -0.00000 0.00000 -0.00000 -0.00000 3.11153 D81 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D83 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D87 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D88 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01582 D89 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D90 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D91 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D96 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D97 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13362 -0.00000 0.00000 -0.00000 -0.00000 -3.13362 D99 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00459 -0.00000 0.00000 -0.00000 -0.00000 0.00459 D101 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D102 0.01240 -0.00000 0.00000 0.00000 0.00000 0.01240 D103 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D104 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D105 -0.01145 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D106 3.12795 0.00000 0.00000 -0.00000 -0.00000 3.12795 D107 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D112 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D115 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00346 D124 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.612889D-11 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) 1.7382 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7151 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3552 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3436 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4029 -DE/DX = 0.0 ! ! R6 R(4,34) 0.977 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3503 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3464 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4453 -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) 1.3214 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3045 -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) 1.5543 -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) 1.0936 -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) 1.4294 -DE/DX = 0.0 ! ! R33 R(20,21) 1.403 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4023 -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) 1.4026 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4016 -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) 1.0828 -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) 89.6057 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.4923 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6297 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.868 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4764 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3876 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2535 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3758 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2266 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5352 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2366 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5023 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9594 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5355 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8327 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.8351 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3997 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4626 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5536 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6012 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9168 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3425 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2115 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2855 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.706 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3563 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5273 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4963 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9563 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4882 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0036 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2891 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2284 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3953 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6292 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6683 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5975 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2601 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5407 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7238 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.7185 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4798 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6789 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8251 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9927 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6639 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3374 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.219 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9417 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8393 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8389 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2213 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9308 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7956 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3117 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8904 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9902 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1107 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8988 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8004 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8951 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3042 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8244 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3162 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8578 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.295 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.7036 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9964 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0424 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5358 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4217 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6302 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9554 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4144 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1733 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3432 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4835 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3178 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4502 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2319 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3776 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5666 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0557 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9539 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.067 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0378 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5872 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3915 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.2708 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.3386 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.2577 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.4721 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1211 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.4384 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.185 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6128 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.3138 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.2584 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.8835 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.133 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.2793 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.0632 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.9204 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.774 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0225 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5451 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0835 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6429 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1572 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5597 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4596 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9924 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7798 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9475 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.4594 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.6917 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.191 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.5317 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.2359 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.8813 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.8757 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.3566 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.4738 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.3203 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.7069 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.9568 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.706 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2668 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.9831 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.9846 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.9882 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.7383 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.7868 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.9461 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.538 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6213 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9924 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8483 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.659 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7218 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.466 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.948 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.1148 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.927 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.761 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1762 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.636 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.2689 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.33 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.5123 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.8889 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.2226 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3763 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7357 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8378 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7876 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3145 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.3767 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.7219 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.5673 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.3341 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2862 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8203 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6163 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2773 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4661 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0707 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4377 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9745 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3627 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.814 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5449 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9064 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8879 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0765 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4343 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3772 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9365 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1296 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2522 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9408 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0089 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5432 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7973 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2629 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2113 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7104 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0053 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9164 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6562 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.2182 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8415 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0329 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9838 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0247 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0628 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9457 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9812 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.006 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0273 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9974 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0001 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9546 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9751 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0705 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.846 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0306 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1985 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.977251 6.694373 2 9 0 -2.005364 10.811608 2.790473 3 9 0 2.380435 9.362862 -0.051218 4 8 0 1.084758 8.431520 4.468650 5 7 0 1.112911 11.207006 5.095342 6 7 0 2.111555 10.935100 5.962603 7 7 0 2.702762 12.624669 4.577896 8 7 0 -0.487056 7.380676 6.491411 9 7 0 3.763363 4.203109 11.978402 10 6 0 3.037990 11.809923 5.611552 11 6 0 1.483525 12.211788 4.279368 12 6 0 -0.111166 10.438707 5.109429 13 6 0 -0.054412 9.196616 4.176828 14 6 0 -1.350905 8.340588 4.375888 15 6 0 -1.363108 7.114366 3.453563 16 6 0 -1.472197 7.893354 5.806947 17 6 0 -2.182727 7.278565 8.051758 18 6 0 -0.862548 7.032623 7.771375 19 6 0 2.980389 4.686027 11.266895 20 6 0 0.125099 6.437941 8.682749 21 6 0 -0.109193 6.369108 10.064297 22 6 0 0.820802 5.793639 10.914440 23 6 0 2.016778 5.278586 10.393134 24 6 0 2.266416 5.349683 9.015740 25 6 0 1.326841 5.924527 8.174062 26 6 0 0.065218 9.648512 2.725261 27 6 0 1.182095 9.293442 1.967009 28 6 0 1.293250 9.720934 0.652489 29 6 0 0.324977 10.502238 0.040655 30 6 0 -0.793877 10.863896 0.784496 31 6 0 -0.902670 10.436142 2.097908 32 1 0 3.987994 11.865153 6.126070 33 1 0 0.841819 12.607271 3.504417 34 1 0 0.914046 7.995896 5.326342 35 1 0 -2.211639 8.972418 4.139679 36 1 0 -2.732903 7.070632 8.958192 37 1 0 -1.018917 6.784546 10.485370 38 1 0 0.632216 5.747664 11.981608 39 1 0 3.191810 4.952195 8.612755 40 1 0 1.515709 5.973326 7.107563 41 1 0 1.958481 8.684672 2.413071 42 1 0 0.446210 10.817713 -0.989482 43 1 0 -1.583699 11.472973 0.358741 44 1 0 -0.939513 11.090511 4.826732 45 1 0 -0.259646 10.114525 6.140918 46 1 0 -0.479551 6.497709 3.633355 47 1 0 -2.255037 6.509369 3.635963 48 1 0 -1.366250 7.421432 2.404887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918720 0.000000 3 F 8.717251 5.423035 0.000000 4 O 4.642855 4.246169 4.793264 0.000000 5 N 5.441774 3.897743 5.612002 2.845498 0.000000 6 N 5.920301 5.198719 6.221757 3.090974 1.350321 7 N 7.628565 5.352431 5.672034 4.495817 2.192064 8 N 2.556261 5.270056 7.413336 2.768832 4.376037 9 N 9.350309 12.703090 13.162343 9.025007 10.171331 10 C 7.203533 5.864345 6.203825 4.066318 2.082285 11 C 6.599078 4.043472 5.260684 3.805952 1.346386 12 C 4.088021 3.017382 5.830762 2.422732 1.445284 13 C 4.036468 2.887282 4.881853 1.402939 2.499596 14 C 2.847954 3.007955 5.879388 2.439124 3.847642 15 C 3.716402 3.810745 5.599405 2.959281 5.057253 16 C 1.738193 4.230790 7.163820 2.935759 4.262564 17 C 1.715142 6.339950 9.530212 4.984418 5.918975 18 C 2.543650 6.355796 8.782933 4.081287 5.337515 19 C 8.190297 11.585776 12.261011 7.989885 9.170535 20 C 3.983503 7.641122 9.482820 4.759614 6.048904 21 C 4.700519 8.731539 10.839024 6.081967 7.041967 22 C 6.074956 9.958216 11.636900 6.969669 7.953098 23 C 6.765799 10.227043 11.220429 6.775630 8.001858 24 C 6.297189 9.318512 9.916064 5.618724 7.142012 25 C 4.981781 7.998136 8.977050 4.480368 6.117914 26 C 5.265521 2.375785 3.626384 2.357952 3.023880 27 C 6.424483 3.625302 2.348207 2.647753 3.667831 28 C 7.594248 4.079387 1.343648 4.033503 4.688270 29 C 7.840134 3.617693 2.351920 4.946947 5.164049 30 C 6.926085 2.344010 3.609401 4.797782 4.726199 31 C 5.605754 1.355196 4.068102 3.686298 3.693427 32 H 7.985920 6.939488 6.855989 4.792249 3.124365 33 H 6.789728 3.441013 5.053323 4.292512 2.136650 34 H 4.112714 4.783494 5.739080 0.977009 3.225544 35 H 2.843151 2.290311 6.229222 3.356639 4.118168 36 H 2.449579 7.250170 10.609901 6.048350 6.842622 37 H 4.424841 8.740809 11.367629 6.583228 7.290764 38 H 6.772131 10.820227 12.685221 7.990770 8.800917 39 H 7.122529 9.759216 9.755856 5.806804 7.471056 40 H 4.925248 7.378631 7.967738 3.632120 5.621627 41 H 6.562395 4.514239 2.590502 2.247863 3.777795 42 H 8.873686 4.505366 2.595797 5.991066 6.133607 43 H 7.366595 2.555099 4.509434 5.767361 5.456907 44 H 4.157012 2.315205 6.148270 3.360971 2.073202 45 H 3.491432 3.841736 6.773298 2.726978 2.042218 46 H 4.211115 4.652771 5.474002 2.623815 5.181778 47 H 3.465803 4.391634 6.574597 3.942368 5.961598 48 H 4.611160 3.471374 4.882545 3.359589 5.264538 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 4.434675 6.429303 0.000000 9 N 9.178126 11.261218 7.633483 0.000000 10 C 1.321678 1.358174 5.728728 9.946182 0.000000 11 C 2.204004 1.321411 5.667095 11.340710 2.086281 12 C 2.432037 3.602659 3.376791 10.053728 3.471245 13 C 3.301928 4.417512 2.973569 10.018736 4.295434 14 C 4.608447 5.901387 2.478528 10.053491 5.729358 15 C 5.741653 6.939659 3.172839 10.364796 6.787844 16 C 4.703161 6.428545 1.304543 8.894709 5.976577 17 C 6.014621 8.032219 2.306601 7.760989 7.331008 18 C 5.229367 7.360756 1.378566 6.863256 6.534648 19 C 8.242651 10.384692 6.487647 1.162970 9.095939 20 C 5.618687 7.859375 2.462813 5.393771 6.839252 21 C 6.527166 8.782922 3.732501 4.832395 7.702866 22 C 7.254058 9.505605 4.877742 3.510052 8.320589 23 C 7.185731 9.394280 5.090325 2.592351 8.158722 24 C 6.367300 8.532894 4.251915 3.511815 7.342923 25 C 5.532827 7.727708 2.870872 4.834555 6.643220 26 C 4.040197 4.387073 4.430798 11.355585 4.673302 27 C 4.418564 4.497358 5.187962 11.523993 4.802054 28 C 5.508278 5.082049 6.537530 12.838386 5.656881 29 C 6.200702 5.544829 7.212198 13.928795 6.332881 30 C 5.937962 5.451301 6.692969 13.799929 6.235274 31 C 4.926497 4.892763 5.367632 12.579615 5.455434 32 H 2.100652 2.150704 6.345870 9.644022 1.081798 33 H 3.232811 2.148434 6.164846 12.287138 3.146260 34 H 3.236939 5.018487 1.923270 8.170296 4.374846 35 H 5.085782 6.138592 3.322419 10.949545 6.146254 36 H 6.883055 8.920806 3.350368 7.716595 8.183158 37 H 6.890746 9.102537 4.073078 5.635882 8.091168 38 H 8.082472 10.314811 5.836246 3.491381 9.116816 39 H 6.632149 8.682517 4.892001 3.495051 7.487276 40 H 5.126906 7.214477 2.524152 5.648954 6.214600 41 H 4.205596 4.556753 4.930914 10.716229 4.600306 42 H 7.149730 6.273182 8.285407 14.930590 7.160689 43 H 6.734054 6.123840 7.453802 14.712529 7.004682 44 H 3.259352 3.960017 4.091302 10.986343 4.117527 45 H 2.515499 4.185656 2.765591 9.230691 3.745531 46 H 5.641779 6.968423 2.991349 9.638844 6.671280 47 H 6.638334 7.928676 3.469656 10.542118 7.746932 48 H 6.090840 6.953596 4.180230 11.327962 6.995633 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.386300 1.554270 0.000000 14 C 4.798906 2.545022 1.566302 0.000000 15 C 5.896523 3.919246 2.563506 1.534423 0.000000 16 C 5.451483 2.969471 2.523073 1.504214 2.481359 17 C 7.211728 4.789066 4.819100 3.915589 4.673557 18 C 6.672475 4.387703 4.272788 3.671321 4.347499 19 C 10.378016 8.975825 8.934454 8.921990 9.263420 20 C 7.387313 5.369410 5.286382 4.934339 5.478750 21 C 8.374906 6.411892 6.531469 6.147079 6.769750 22 C 9.255053 7.492888 7.598794 7.345469 7.885333 23 C 9.259145 7.685866 7.634346 7.544826 7.934190 24 C 8.374642 6.841807 6.603045 6.599905 6.872072 25 C 7.397489 5.642487 5.347177 5.237728 5.561893 26 C 3.316207 2.517891 1.524981 2.537841 2.998739 27 C 3.735587 3.585939 2.534092 3.623081 3.665552 28 C 4.403954 4.727779 3.809470 4.770808 4.657945 29 C 4.715028 5.087900 4.353908 5.125969 5.096592 30 C 4.383777 4.399082 3.851565 4.424416 4.637555 31 C 3.688579 3.113798 2.564737 3.127531 3.617181 32 H 3.130946 4.457737 5.221271 6.632460 7.638492 33 H 1.081084 2.861278 3.589977 4.875662 5.919146 34 H 4.381119 2.658089 1.923804 2.480358 3.077309 35 H 4.916022 2.739052 2.169165 1.093557 2.154789 36 H 8.130261 5.747209 5.878398 4.951789 5.672670 37 H 8.615778 6.563356 6.822467 6.313260 7.047947 38 H 10.091290 8.353763 8.560451 8.276654 8.864353 39 H 8.625437 7.299641 6.944819 7.075910 7.213843 40 H 6.849681 5.155472 4.630776 4.613399 4.789706 41 H 4.018606 3.824974 2.724823 3.863040 3.818566 42 H 5.547995 6.136044 5.437770 6.176809 6.060451 43 H 5.032398 5.080069 4.700884 5.099363 5.350144 44 H 2.725433 1.091295 2.189205 2.816838 4.227854 45 H 3.301897 1.091380 2.177689 2.730024 4.176178 46 H 6.076323 4.224449 2.785714 2.169520 1.092367 47 H 6.848971 4.712428 3.515193 2.172167 1.093082 48 H 5.880681 4.241902 2.830543 2.174840 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.229688 1.371850 0.000000 19 C 7.741027 6.611817 5.700293 0.000000 20 C 3.597196 2.535914 1.469590 4.230803 0.000000 21 C 4.722937 3.029351 2.503055 3.718134 1.402963 22 C 5.979392 4.406942 3.774600 2.452518 2.424783 23 C 6.327959 5.207475 4.270923 1.429381 2.801423 24 C 5.544713 4.944160 3.764458 2.453140 2.424959 25 C 4.161025 3.763700 2.486656 3.719371 1.402333 26 C 3.865361 6.248317 5.759071 10.299708 6.767793 27 C 4.873463 7.239193 6.556107 10.533281 7.373757 28 C 6.128310 8.532101 7.909047 11.868544 8.753724 29 C 6.579228 8.992131 8.556429 12.919288 9.552186 30 C 5.874458 8.221715 7.968680 12.739382 9.100330 31 C 4.532891 6.859822 6.616176 11.498360 7.771875 32 H 6.759490 7.926086 7.041884 8.887249 7.135348 33 H 5.733875 7.630287 7.224161 11.294939 8.086374 34 H 2.436319 4.187177 3.172124 7.107403 3.783534 35 H 2.119183 4.263136 4.332674 9.804464 5.702929 36 H 3.492362 1.080534 2.215447 6.607432 2.940127 37 H 4.829344 2.742440 2.729792 4.583559 2.162950 38 H 6.867239 5.070630 4.648817 2.674286 3.408243 39 H 6.186755 5.883227 4.633996 2.675818 3.408380 40 H 3.782287 4.034053 2.686794 4.593742 2.151946 41 H 4.890208 7.135933 6.276855 9.768504 6.907819 42 H 7.643534 10.058872 9.632880 13.936945 10.622503 43 H 6.519897 8.782619 8.670866 13.633832 9.877280 44 H 3.386205 5.145610 5.014310 9.892358 6.135852 45 H 2.552532 3.923292 3.538362 8.138923 4.486224 46 H 2.767251 4.799253 4.189992 8.574632 5.085819 47 H 2.690990 4.482872 4.394822 9.432146 5.580340 48 H 3.436270 5.707381 5.404081 10.242602 6.527092 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411872 1.402640 0.000000 24 C 2.789662 2.427336 1.401637 0.000000 25 C 2.415126 2.789781 2.411956 1.386243 0.000000 26 C 8.040296 9.082599 9.038867 7.930658 6.719315 27 C 8.705471 9.614347 9.370984 8.149454 7.063855 28 C 10.088791 10.997931 10.730242 9.486773 8.425431 29 C 10.851021 11.859846 11.718471 10.529490 9.386772 30 C 10.333761 11.442485 11.463917 10.369442 9.137861 31 C 8.979628 10.112093 10.194819 9.152681 7.889552 32 H 7.905888 8.356008 8.091748 7.332487 6.824005 33 H 9.102259 10.066502 10.126429 9.223705 8.167000 34 H 5.112892 6.007118 5.854244 4.737405 3.545487 35 H 6.804307 8.074510 8.404142 7.546731 6.171444 36 H 2.932483 4.252815 5.275411 5.287548 4.290680 37 H 1.085121 2.133204 3.389965 3.874539 3.403580 38 H 2.147548 1.084678 2.158772 3.409600 3.874428 39 H 3.874433 3.409906 2.158003 1.084780 2.148486 40 H 3.396943 3.873951 3.395395 2.143276 1.084192 41 H 8.257020 9.051280 8.676764 7.403528 6.419221 42 H 11.928311 12.926137 12.755884 11.546297 10.425417 43 H 11.064422 12.225353 12.329757 11.281033 10.016773 44 H 7.100223 8.259283 8.573387 7.796338 6.559602 45 H 5.426204 6.528701 6.830063 6.111409 4.920031 46 H 6.442881 7.429726 7.308388 6.150477 4.920326 47 H 6.778480 7.934059 8.088423 7.122528 5.810872 48 H 7.832888 8.935626 8.935813 7.822518 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395863 0.000000 28 C 2.410330 1.386747 0.000000 29 C 2.829034 2.430366 1.386481 0.000000 30 C 2.445766 2.787315 2.383251 1.391377 0.000000 31 C 1.396689 2.380996 2.724486 2.396618 1.385591 32 H 5.645101 5.637779 6.466793 7.232393 7.238868 33 H 3.156652 3.668906 4.082674 4.086066 3.621164 34 H 3.196447 3.611177 4.996444 5.879391 5.636559 35 H 2.764373 4.042398 5.000501 5.057348 4.104265 36 H 7.302354 8.315331 9.603057 10.032398 9.217265 37 H 8.342478 9.148852 10.519222 11.167782 10.526096 38 H 10.060719 10.638003 12.023842 12.856389 12.392937 39 H 8.154358 8.188487 9.471601 10.606725 10.588463 40 H 5.900465 6.128602 7.467398 8.477622 8.320640 41 H 2.147300 1.082750 2.148492 3.405912 3.869980 42 H 3.912992 3.406724 2.148598 1.084161 2.164936 43 H 3.412917 3.871240 3.381237 2.164843 1.084464 44 H 2.739530 3.988570 4.928009 4.985131 4.051202 45 H 3.462574 4.491582 5.717451 6.140465 5.434907 46 H 3.323999 3.654299 4.734719 5.439762 5.222872 47 H 4.008388 4.727615 5.639645 5.960345 5.406271 48 H 2.666763 3.192212 3.928300 4.235706 3.847576 31 32 33 34 35 31 C 0.000000 32 H 6.495133 0.000000 33 H 3.120145 4.161997 0.000000 34 H 4.435994 5.005983 4.958770 0.000000 35 H 2.832793 7.123841 4.789501 3.483055 0.000000 36 H 7.857474 8.728047 8.554336 5.229406 5.206397 37 H 9.148616 8.359737 9.279017 5.640858 6.817416 38 H 11.046503 9.108910 10.906920 7.030401 8.943288 39 H 9.448898 7.389620 9.498303 5.025220 8.085039 40 H 7.131755 6.464452 7.579315 2.761437 5.629921 41 H 3.369445 5.293462 4.221937 3.170554 4.522596 42 H 3.390731 8.017010 4.853262 6.933337 6.064452 43 H 2.136240 8.028677 4.130986 6.557885 4.576306 44 H 2.806427 5.154481 2.687419 3.641694 2.564501 45 H 4.106439 4.594275 3.791852 2.555323 3.019875 46 H 4.248280 7.414987 6.252151 2.655727 3.062789 47 H 4.428776 8.594212 6.840484 3.887188 2.514403 48 H 3.065554 7.890614 5.742600 3.750288 2.475832 36 37 38 39 40 36 H 0.000000 37 H 2.313411 0.000000 38 H 4.713313 2.457660 0.000000 39 H 6.301533 4.959275 4.305051 0.000000 40 H 4.762312 4.300231 4.958609 2.473383 0.000000 41 H 8.212967 8.811209 10.096629 7.340884 5.439274 42 H 11.095206 12.250930 13.928000 11.582124 9.496002 43 H 9.728918 11.173583 13.144599 11.552263 9.241161 44 H 6.036939 7.111106 9.066896 8.311481 6.116853 45 H 4.829008 5.526257 7.347010 6.683725 4.608234 46 H 5.810312 6.879194 8.455290 6.376671 4.040565 47 H 5.373034 6.965493 8.863759 7.540649 5.153433 48 H 6.703477 8.112982 9.925168 8.087686 5.702444 41 42 43 44 45 41 H 0.000000 42 H 4.291176 0.000000 43 H 4.953981 2.523411 0.000000 44 H 4.473499 5.985231 4.530364 0.000000 45 H 4.567430 7.199675 6.085398 1.772527 0.000000 46 H 3.495126 6.394536 6.057681 4.767551 4.406540 47 H 4.897055 6.874104 5.985670 4.912779 4.822192 48 H 3.556639 5.132395 4.544115 4.416965 4.736587 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774439 1.771257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297526 0.0722152 0.0655084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02131 -24.77420 -24.76024 -19.19451 -14.46322 Alpha occ. eigenvalues -- -14.39879 -14.39363 -14.37802 -14.36272 -10.30993 Alpha occ. eigenvalues -- -10.30496 -10.30369 -10.30209 -10.27645 -10.27452 Alpha occ. eigenvalues -- -10.26718 -10.26360 -10.26354 -10.26301 -10.25506 Alpha occ. eigenvalues -- -10.25503 -10.24986 -10.24718 -10.24542 -10.24459 Alpha occ. eigenvalues -- -10.23906 -10.23738 -10.23588 -10.23485 -10.23076 Alpha occ. eigenvalues -- -10.21109 -8.03781 -5.98426 -5.98056 -5.97789 Alpha occ. eigenvalues -- -1.25862 -1.24835 -1.10548 -1.06155 -1.01176 Alpha occ. eigenvalues -- -0.93325 -0.92678 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0.000000 34 H -0.000000 0.000058 0.002362 0.000079 -0.000048 -0.000033 35 H 0.000003 0.000811 0.000176 0.004781 -0.003258 -0.003375 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 0.000056 0.000003 -0.000010 42 H -0.004945 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.516031 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.526701 -0.020594 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020594 0.516341 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.539696 -0.026597 -0.024886 47 H -0.000000 -0.000001 -0.000003 -0.026597 0.549712 -0.025971 48 H -0.000001 -0.000006 -0.000003 -0.024886 -0.025971 0.541625 Mulliken charges: 1 1 S 0.337673 2 F -0.300750 3 F -0.301147 4 O -0.589962 5 N -0.285573 6 N -0.286848 7 N -0.513241 8 N -0.531007 9 N -0.525991 10 C 0.185417 11 C 0.271968 12 C -0.111311 13 C 0.240334 14 C -0.174072 15 C -0.376820 16 C 0.062413 17 C -0.397289 18 C 0.271760 19 C 0.279562 20 C 0.062746 21 C -0.154309 22 C -0.114507 23 C 0.042887 24 C -0.110420 25 C -0.142866 26 C -0.044154 27 C -0.184531 28 C 0.357763 29 C -0.185604 30 C -0.182515 31 C 0.328856 32 H 0.159670 33 H 0.181657 34 H 0.354911 35 H 0.167839 36 H 0.203751 37 H 0.157011 38 H 0.172046 39 H 0.172600 40 H 0.167557 41 H 0.179380 42 H 0.168987 43 H 0.170571 44 H 0.176707 45 H 0.181358 46 H 0.155589 47 H 0.148856 48 H 0.153049 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.337673 2 F -0.300750 3 F -0.301147 4 O -0.235051 5 N -0.285573 6 N -0.286848 7 N -0.513241 8 N -0.531007 9 N -0.525991 10 C 0.345087 11 C 0.453625 12 C 0.246754 13 C 0.240334 14 C -0.006233 15 C 0.080674 16 C 0.062413 17 C -0.193538 18 C 0.271760 19 C 0.279562 20 C 0.062746 21 C 0.002702 22 C 0.057539 23 C 0.042887 24 C 0.062180 25 C 0.024691 26 C -0.044154 27 C -0.005150 28 C 0.357763 29 C -0.016618 30 C -0.011944 31 C 0.328856 Electronic spatial extent (au): = 99943.2201 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5766 Y= 0.5513 Z= -2.9393 Tot= 10.9913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.5452 YY= -195.1640 ZZ= -225.9642 XY= -86.7846 XZ= -80.6138 YZ= -7.0450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6793 YY= 11.0605 ZZ= -19.7397 XY= -86.7846 XZ= -80.6138 YZ= -7.0450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.2987 YYY= -5060.4757 ZZZ= -3791.0787 XYY= -909.5921 XXY= -1649.0422 XXZ= -1186.4230 XZZ= -906.2132 YZZ= -1528.9253 YYZ= -1200.3933 XYZ= -503.9667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4016.9185 YYYY= -92714.3925 ZZZZ= -57224.2352 XXXY= -2083.2998 XXXZ= -2681.1122 YYYX= -10754.9858 YYYZ= -27003.6662 ZZZX= -11384.5290 ZZZY= -23427.1776 XXYY= -15848.9903 XXZZ= -10600.7245 YYZZ= -21437.3411 XXYZ= -8290.4824 YYXZ= -4534.2217 ZZXY= -4889.7447 N-N= 3.119258008699D+03 E-N=-1.043846691466D+04 KE= 1.781240706253D+03 ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jan 5 09:29:38 2024. Job cpu time: 1 days 18 hours 11 minutes 53.2 seconds. Elapsed time: 0 days 10 hours 34 minutes 9.5 seconds. File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 29 Scr= 1